LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.25356 5.25356 5.25356 Created orthogonal box = (0 0 0) to (6.43428 3.71483 175.922) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.57903 7.42966 9.09944 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -10.623354 -10.623354 178.92891 -33.964378 -33.964378 604.71549 -10.623354 0 100 -10.719922 -10.719922 2.181805 -2.1680204 8.0687134 0.64472186 -10.719922 0 200 -10.721144 -10.721144 -0.30803223 1.4618758 -0.53921596 -1.8467565 -10.721144 0 300 -10.721394 -10.721394 -0.2025171 -0.46713274 -0.822467 0.68204843 -10.721394 0 400 -10.721459 -10.721459 -1.1641393 -1.5367508 -0.87190934 -1.0837579 -10.721459 0 500 -10.721481 -10.721481 0.098882247 -0.18970855 0.062668024 0.42368727 -10.721481 0 600 -10.721482 -10.721482 -0.076862088 0.21749475 -0.0058224988 -0.44225852 -10.721482 0 700 -10.721483 -10.721483 0.21625522 0.23136124 -0.15227071 0.56967514 -10.721483 0 800 -10.721587 -10.721587 -0.33885368 -0.48969166 -0.09462096 -0.43224842 -10.721587 0 900 -10.746725 -10.746725 7.1199106 11.564744 16.000539 -6.2055511 -10.746725 0 1000 -10.755166 -10.755166 -1.0367661 -14.223853 6.1266723 4.986883 -10.755166 0 1100 -10.759124 -10.759124 -0.01438018 4.7916677 -7.495531 2.6607227 -10.759124 0 1200 -10.76167 -10.76167 -7.9468867 -3.7598507 -11.038328 -9.0424815 -10.76167 0 1300 -10.762288 -10.762288 0.12210031 0.2266429 -7.8550602 7.9947182 -10.762288 0 1400 -10.762713 -10.762713 0.25641308 -0.0052163617 -1.3044642 2.0789198 -10.762713 0 1500 -10.762905 -10.762905 0.1327882 0.083978053 0.143208 0.17117855 -10.762905 0 1600 -10.763151 -10.763151 0.087102973 -0.2517305 0.27567762 0.2373618 -10.763151 0 1700 -10.763242 -10.763242 -0.063439 -0.26008708 0.20923479 -0.13946472 -10.763242 0 1800 -10.763266 -10.763266 -0.055271543 -0.06034604 -0.066167026 -0.039301564 -10.763266 0 1900 -10.763271 -10.763271 -0.094350541 -0.022565236 -0.073625469 -0.18686092 -10.763271 0 2000 -10.763274 -10.763274 -0.3887556 -0.55867571 -0.17945131 -0.42813979 -10.763274 0 2100 -10.763275 -10.763275 0.024235053 0.020015539 0.033141621 0.019548 -10.763275 0 2200 -10.763275 -10.763275 0.032673272 -0.043320025 -0.062397834 0.20373768 -10.763275 0 2300 -10.763275 -10.763275 0.0098815764 0.011761868 0.011275004 0.006607857 -10.763275 0 2400 -10.763275 -10.763275 0.00039491229 -0.0028045326 0.0036301549 0.0003591145 -10.763275 0 2500 -10.763275 -10.763275 0.00012718248 -0.00055855069 0.0002346881 0.00070541001 -10.763275 0 2600 -10.763275 -10.763275 1.6350385e-05 -2.7602895e-05 -0.00018956631 0.00026622036 -10.763275 0 2700 -10.763275 -10.763275 0.00048280208 -6.8470621e-05 6.7974896e-05 0.001448902 -10.763275 0 2800 -10.763275 -10.763275 1.458927e-05 7.2504078e-06 1.6788328e-05 1.9729074e-05 -10.763275 0 2812 -10.763275 -10.763275 -2.3581311e-07 -2.5289895e-07 -1.7659115e-07 -2.7794925e-07 -10.763275 0 Loop time of 18.8607 on 1 procs for 2812 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6233538896 -10.7632748265 -10.7632748265 Force two-norm initial, final = 1.67587 2.72689e-08 Force max component initial, final = 1.58709 4.60928e-09 Final line search alpha, max atom move = 0.5 2.30464e-09 Iterations, force evaluations = 2812 5609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.972 | 13.972 | 13.972 | 0.0 | 74.08 Neigh | 2.2429 | 2.2429 | 2.2429 | 0.0 | 11.89 Comm | 0.91235 | 0.91235 | 0.91235 | 0.0 | 4.84 Output | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.732 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 661 Dangerous builds = 402 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2812 -10.620617 -10.620617 180.58862 66.479925 -132.28918 607.57513 -10.620617 0 2900 -10.717272 -10.717272 1.0051795 0.80276168 0.50485476 1.707922 -10.717272 0 3000 -10.743952 -10.743952 -3.3039817 -8.4649455 2.4408424 -3.8878422 -10.743952 0 3100 -10.750485 -10.750485 2.3425654 -0.14620542 -2.5531036 9.7270051 -10.750485 0 3200 -10.760288 -10.760288 0.83299224 -1.0507852 -2.4327713 5.9825332 -10.760288 0 3300 -10.762082 -10.762082 0.34816946 -1.2229853 1.0370331 1.2304606 -10.762082 0 3400 -10.762417 -10.762417 1.0757169 0.74608425 6.5076447 -4.0265784 -10.762417 0 3500 -10.762514 -10.762514 0.62467653 0.11865186 1.0004654 0.75491238 -10.762514 0 3600 -10.762598 -10.762598 0.19961811 -0.71654992 0.29847671 1.0169275 -10.762598 0 3700 -10.762614 -10.762614 -0.009308341 0.24927995 -0.82206055 0.54485558 -10.762614 0 3800 -10.762627 -10.762627 -0.96122295 -1.1744301 -0.81571317 -0.89352559 -10.762627 0 3900 -10.762637 -10.762637 -0.19902449 0.004175131 -0.37444006 -0.22680853 -10.762637 0 4000 -10.762645 -10.762645 0.23860235 0.16967509 0.68370545 -0.13757349 -10.762645 0 4100 -10.762647 -10.762647 -0.13597782 -0.086336123 -0.12836131 -0.19323601 -10.762647 0 4200 -10.762649 -10.762649 -0.0093740365 -0.16634961 -0.21350307 0.35173058 -10.762649 0 4300 -10.762653 -10.762653 -0.0027972916 -0.017395282 -0.03076619 0.039769597 -10.762653 0 4400 -10.762653 -10.762653 0.16767323 0.10827858 0.19285743 0.20188369 -10.762653 0 4500 -10.762653 -10.762653 -0.066429584 0.019358564 -0.068276661 -0.15037066 -10.762653 0 4600 -10.762654 -10.762654 -0.0061880232 0.11157829 -0.070258203 -0.059884152 -10.762654 0 4700 -10.762654 -10.762654 0.013926648 0.048400864 0.0068866995 -0.013507619 -10.762654 0 4800 -10.762654 -10.762654 -0.028891657 -0.038619827 -0.00059536345 -0.04745978 -10.762654 0 4900 -10.762654 -10.762654 -0.0097812873 -0.015406752 -0.027338304 0.013401195 -10.762654 0 5000 -10.762654 -10.762654 -0.0048458547 -0.0079052145 0.00066621942 -0.0072985691 -10.762654 0 5100 -10.762654 -10.762654 -0.005486749 -0.0060599205 0.0014184748 -0.011818801 -10.762654 0 5200 -10.762654 -10.762654 -0.0023768071 -0.008385147 0.0015632824 -0.00030855675 -10.762654 0 5300 -10.762654 -10.762654 -0.00050379207 -0.0019138686 -0.0011535567 0.001556049 -10.762654 0 5400 -10.762654 -10.762654 -0.0015822885 -0.0033592802 -0.0054769563 0.004089371 -10.762654 0 5500 -10.762654 -10.762654 -5.7142957e-05 -8.3034806e-05 -0.00010990175 2.1507685e-05 -10.762654 0 5592 -10.762654 -10.762654 -2.8613451e-06 4.8420526e-06 5.5199971e-07 -1.3978088e-05 -10.762654 0 Loop time of 17.7992 on 1 procs for 2780 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6206169136 -10.7626539131 -10.7626539131 Force two-norm initial, final = 1.72175 7.25977e-08 Force max component initial, final = 1.59471 3.66865e-08 Final line search alpha, max atom move = 1 3.66865e-08 Iterations, force evaluations = 2780 5547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.279 | 14.279 | 14.279 | 0.0 | 80.22 Neigh | 1.1196 | 1.1196 | 1.1196 | 0.0 | 6.29 Comm | 0.5269 | 0.5269 | 0.5269 | 0.0 | 2.96 Output | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.873 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 387 Dangerous builds = 232 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5592 -10.762654 -10.762654 -2.8613446e-06 4.8420525e-06 5.5200082e-07 -1.3978087e-05 -10.762654 0 5597 -10.762654 -10.762654 -1.3959353e-08 5.404776e-07 -6.8925893e-07 1.0690327e-07 -10.762654 0 Loop time of 0.025862 on 1 procs for 5 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7626539131 -10.7626539131 -10.7626539131 Force two-norm initial, final = 6.65372e-08 2.10602e-08 Force max component initial, final = 3.66897e-08 5.06021e-09 Final line search alpha, max atom move = 0.5 2.53011e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025098 | 0.025098 | 0.025098 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.04 Other | | 0.00056 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5597 -10.761562 -10.761562 1.5290298 -11.383389 11.556738 4.4137408 -10.761562 0 5600 -10.761571 -10.761571 0.19467375 -0.72860914 0.31540637 0.99722402 -10.761571 0 5700 -10.761584 -10.761584 0.037893131 0.17396837 0.039030277 -0.099319254 -10.761584 0 5800 -10.761584 -10.761584 -0.0052012675 -0.013211192 -0.005958338 0.0035657273 -10.761584 0 5900 -10.761584 -10.761584 0.0041862531 0.0048842215 0.0053475835 0.0023269542 -10.761584 0 6000 -10.761584 -10.761584 0.00065483512 0.0024469247 0.0011364783 -0.0016188976 -10.761584 0 6096 -10.761584 -10.761584 1.4845602e-05 2.8077206e-05 9.9086239e-06 6.5509774e-06 -10.761584 0 Loop time of 2.92561 on 1 procs for 499 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7615618021 -10.7615842062 -10.7615842062 Force two-norm initial, final = 0.0442323 9.2778e-08 Force max component initial, final = 0.0303341 7.37226e-08 Final line search alpha, max atom move = 1 7.37226e-08 Iterations, force evaluations = 499 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5781 | 2.5781 | 2.5781 | 0.0 | 88.12 Neigh | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.04 Comm | 0.058554 | 0.058554 | 0.058554 | 0.0 | 2.00 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.03 Other | | 0.2867 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 6096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6096 -10.758872 -10.758872 3.0014212 -12.515904 11.262188 10.25798 -10.758872 0 6100 -10.758896 -10.758896 -11.055274 -18.984047 -5.4769611 -8.7048134 -10.758896 0 6200 -10.758942 -10.758942 0.14407437 0.17121103 0.051592753 0.20941932 -10.758942 0 6300 -10.758942 -10.758942 0.029211104 -0.039158246 0.076287415 0.050504141 -10.758942 0 6400 -10.758942 -10.758942 -0.01522175 0.027628854 -0.066489057 -0.0068050469 -10.758942 0 6500 -10.758942 -10.758942 -0.011172526 -0.021392188 -0.01210281 -2.2580013e-05 -10.758942 0 6600 -10.758942 -10.758942 -2.5593199e-05 9.1112475e-05 -2.0640198e-05 -0.00014725187 -10.758942 0 6700 -10.758942 -10.758942 2.0590035e-06 2.1439567e-06 2.9076756e-06 1.1253781e-06 -10.758942 0 6800 -10.758942 -10.758942 -9.6498933e-10 2.014844e-08 -4.5285888e-08 2.2242481e-08 -10.758942 0 6802 -10.758942 -10.758942 -4.4739398e-10 -3.4579646e-10 -2.8473398e-10 -7.116515e-10 -10.758942 0 Loop time of 4.2804 on 1 procs for 706 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7588715877 -10.7589421368 -10.7589421368 Force two-norm initial, final = 0.0521757 3.82424e-11 Force max component initial, final = 0.0328534 8.65244e-12 Final line search alpha, max atom move = 0.5 4.32622e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6415 | 3.6415 | 3.6415 | 0.0 | 85.07 Neigh | 0.02255 | 0.02255 | 0.02255 | 0.0 | 0.53 Comm | 0.12688 | 0.12688 | 0.12688 | 0.0 | 2.96 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.02167 | 0.02167 | 0.02167 | 0.0 | 0.51 Other | | 0.4676 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 6802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6802 -10.755401 -10.755401 4.6227057 -10.451632 10.377419 13.94233 -10.755401 0 6900 -10.755514 -10.755514 -0.30589893 -0.74886484 -0.29081851 0.12198656 -10.755514 0 7000 -10.755517 -10.755517 -0.016749913 0.090574038 -0.10233301 -0.038490765 -10.755517 0 7100 -10.755517 -10.755517 0.12408327 0.12169572 0.21864598 0.03190809 -10.755517 0 7200 -10.755517 -10.755517 -0.066194618 -0.082787563 -0.070565698 -0.045230592 -10.755517 0 7300 -10.755517 -10.755517 -0.0021688318 -0.0027510138 -0.0026709114 -0.0010845703 -10.755517 0 7400 -10.755517 -10.755517 -1.9664212e-05 -5.5480938e-05 -2.2114467e-05 1.860277e-05 -10.755517 0 7447 -10.755517 -10.755517 3.9016651e-06 -6.6449538e-06 -7.0576956e-05 8.8926905e-05 -10.755517 0 Loop time of 3.80399 on 1 procs for 645 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.755401283 -10.7555174783 -10.7555174783 Force two-norm initial, final = 0.0539699 3.1086e-07 Force max component initial, final = 0.0366012 2.33433e-07 Final line search alpha, max atom move = 1 2.33433e-07 Iterations, force evaluations = 645 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2364 | 3.2364 | 3.2364 | 0.0 | 85.08 Neigh | 0.020509 | 0.020509 | 0.020509 | 0.0 | 0.54 Comm | 0.12512 | 0.12512 | 0.12512 | 0.0 | 3.29 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.03 Other | | 0.4205 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7447 -10.751845 -10.751845 5.280211 -8.3885643 8.932633 15.296564 -10.751845 0 7500 -10.751961 -10.751961 -0.50767708 -0.70048501 -1.5901149 0.76756868 -10.751961 0 7600 -10.751972 -10.751972 -0.0024374773 -0.38976355 0.084064838 0.29838628 -10.751972 0 7700 -10.751974 -10.751974 0.10084073 0.092223438 0.0038888963 0.20640987 -10.751974 0 7800 -10.751974 -10.751974 -0.0071680238 -0.073950372 0.14786365 -0.095417345 -10.751974 0 7900 -10.751974 -10.751974 -0.0013937774 -0.0054574344 0.0039404829 -0.0026643808 -10.751974 0 8000 -10.751974 -10.751974 -0.002787522 -0.0036690868 -0.0048562145 0.00016273518 -10.751974 0 8100 -10.751974 -10.751974 -8.8612601e-06 4.2319408e-06 -1.1753541e-05 -1.906218e-05 -10.751974 0 8137 -10.751974 -10.751974 -2.0828034e-05 -2.9610929e-06 6.2261732e-05 -0.00012178474 -10.751974 0 Loop time of 4.1808 on 1 procs for 690 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7518452632 -10.7519740403 -10.7519740403 Force two-norm initial, final = 0.0522955 3.60128e-07 Force max component initial, final = 0.0401623 3.19735e-07 Final line search alpha, max atom move = 1 3.19735e-07 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6228 | 3.6228 | 3.6228 | 0.0 | 86.65 Neigh | 0.045023 | 0.045023 | 0.045023 | 0.0 | 1.08 Comm | 0.061453 | 0.061453 | 0.061453 | 0.0 | 1.47 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.001364 | 0.001364 | 0.001364 | 0.0 | 0.03 Other | | 0.4499 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 8137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8137 -10.748688 -10.748688 4.7850459 -6.5680289 7.1059868 13.81718 -10.748688 0 8200 -10.748784 -10.748784 -0.03255745 -1.0363425 0.93282498 0.0058451538 -10.748784 0 8300 -10.74879 -10.74879 0.041732978 0.50349621 -0.51923056 0.14093328 -10.74879 0 8400 -10.748792 -10.748792 -0.023629418 -0.10747212 0.017088075 0.019495787 -10.748792 0 8500 -10.748792 -10.748792 0.084199233 0.077706353 0.10668796 0.06820339 -10.748792 0 8600 -10.748792 -10.748792 0.00017640598 -0.0072359115 0.017122639 -0.0093575095 -10.748792 0 8700 -10.748792 -10.748792 -0.00046635185 -0.0020845617 -0.0014349108 0.0021204169 -10.748792 0 8800 -10.748792 -10.748792 5.1935574e-05 0.00016118544 -1.3196035e-05 7.8173182e-06 -10.748792 0 8843 -10.748792 -10.748792 -6.5013835e-09 -2.9049906e-07 4.3207307e-07 -1.6107815e-07 -10.748792 0 Loop time of 3.86249 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7486880472 -10.7487921094 -10.7487921094 Force two-norm initial, final = 0.0450816 2.52543e-08 Force max component initial, final = 0.0362845 5.84125e-09 Final line search alpha, max atom move = 0.5 2.92062e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3204 | 3.3204 | 3.3204 | 0.0 | 85.97 Neigh | 0.035895 | 0.035895 | 0.035895 | 0.0 | 0.93 Comm | 0.11068 | 0.11068 | 0.11068 | 0.0 | 2.87 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.03 Other | | 0.3939 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 8843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8843 -10.746232 -10.746232 3.7712927 -4.7059432 5.1535664 10.866255 -10.746232 0 8900 -10.746291 -10.746291 0.68917311 1.0883194 0.98454378 -0.0053438825 -10.746291 0 9000 -10.746295 -10.746295 -0.063815648 -0.010434912 0.17477112 -0.35578315 -10.746295 0 9100 -10.746296 -10.746296 -0.049556325 0.039469411 -0.014928332 -0.17321005 -10.746296 0 9200 -10.746297 -10.746297 -0.029262882 -0.038238366 -0.017944705 -0.031605576 -10.746297 0 9300 -10.746297 -10.746297 -0.0014552235 0.0076777374 -0.0099937634 -0.0020496444 -10.746297 0 9400 -10.746297 -10.746297 -0.001417829 -0.0037748976 -0.0076107564 0.007132167 -10.746297 0 9500 -10.746297 -10.746297 0.0012456435 0.0013604107 0.0023213361 5.5183827e-05 -10.746297 0 9549 -10.746297 -10.746297 -1.7626616e-06 -1.4397334e-06 -2.8287257e-06 -1.0195257e-06 -10.746297 0 Loop time of 4.19053 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7462319078 -10.7462965583 -10.7462965583 Force two-norm initial, final = 0.034551 2.76503e-07 Force max component initial, final = 0.0285399 5.91063e-08 Final line search alpha, max atom move = 0.5 2.95531e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8475 | 3.8475 | 3.8475 | 0.0 | 91.81 Neigh | 0.027679 | 0.027679 | 0.027679 | 0.0 | 0.66 Comm | 0.061949 | 0.061949 | 0.061949 | 0.0 | 1.48 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0014138 | 0.0014138 | 0.0014138 | 0.0 | 0.03 Other | | 0.2517 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 9549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9549 -10.744653 -10.744653 2.4451459 -2.8779919 3.1804063 7.0330231 -10.744653 0 9600 -10.744679 -10.744679 0.3412896 0.58225095 0.1248886 0.31672925 -10.744679 0 9700 -10.744681 -10.744681 -0.077499115 -0.11482046 -0.087673561 -0.030003318 -10.744681 0 9800 -10.744681 -10.744681 -0.002147466 0.00814781 -0.0047812745 -0.0098089335 -10.744681 0 9900 -10.744681 -10.744681 -0.0026855642 -0.0012617974 -0.0058890213 -0.00090587384 -10.744681 0 10000 -10.744681 -10.744681 0.0014020616 0.00048324856 0.0035481063 0.00017482996 -10.744681 0 10100 -10.744681 -10.744681 0.00036767963 0.00086221246 -0.00018958307 0.00043040951 -10.744681 0 10200 -10.744681 -10.744681 0.00024351999 4.3209942e-05 0.00042416305 0.00026318697 -10.744681 0 10274 -10.744681 -10.744681 5.8357339e-06 -2.3110749e-05 -2.5748565e-05 6.6366515e-05 -10.744681 0 Loop time of 4.31692 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.744653047 -10.744680849 -10.744680849 Force two-norm initial, final = 0.0220613 2.39221e-07 Force max component initial, final = 0.0184745 1.74329e-07 Final line search alpha, max atom move = 0.5 8.71645e-08 Iterations, force evaluations = 725 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4614 | 3.4614 | 3.4614 | 0.0 | 80.18 Neigh | 0.0031919 | 0.0031919 | 0.0031919 | 0.0 | 0.07 Comm | 0.10349 | 0.10349 | 0.10349 | 0.0 | 2.40 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.038095 | 0.038095 | 0.038095 | 0.0 | 0.88 Other | | 0.7105 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 10274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10274 -10.744052 -10.744052 1.1502766 -0.86171201 1.2341492 3.0783926 -10.744052 0 10300 -10.744057 -10.744057 -0.016000227 0.014886911 -0.075427039 0.012539446 -10.744057 0 10400 -10.744057 -10.744057 0.032186432 0.084646403 -0.024777292 0.036690185 -10.744057 0 10500 -10.744057 -10.744057 0.012352889 0.027662091 -0.0032469352 0.01264351 -10.744057 0 10600 -10.744057 -10.744057 -0.00073240286 4.0481362e-05 -0.001280828 -0.00095686194 -10.744057 0 10700 -10.744057 -10.744057 0.00014187293 0.00043638411 0.00057185058 -0.0005826159 -10.744057 0 10792 -10.744057 -10.744057 -5.2258478e-05 -7.0741508e-05 -5.6058322e-05 -2.9975603e-05 -10.744057 0 Loop time of 3.04036 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 = -10.744051703 -10.7440571248 -10.7440571248 Force two-norm initial, final = 0.00919365 2.61934e-07 Force max component initial, final = 0.0080871 1.85852e-07 Final line search alpha, max atom move = 1 1.85852e-07 Iterations, force evaluations = 518 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.661 | 2.661 | 2.661 | 0.0 | 87.52 Neigh | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.04 Comm | 0.1165 | 0.1165 | 0.1165 | 0.0 | 3.83 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.03 Other | | 0.2606 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 10792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10792 -10.744461 -10.744461 -0.39071454 0.83855081 -0.67098215 -1.3397123 -10.744461 0 10800 -10.744463 -10.744463 -1.1940956 -1.2114416 -0.67129435 -1.699551 -10.744463 0 10900 -10.744463 -10.744463 0.0083090825 0.027460298 0.013359788 -0.015892839 -10.744463 0 11000 -10.744463 -10.744463 0.006944247 0.020352309 0.0011378802 -0.00065744791 -10.744463 0 11100 -10.744463 -10.744463 -0.0012139408 -0.0019434697 -0.0012989059 -0.00039944677 -10.744463 0 11200 -10.744463 -10.744463 -0.00031123343 -0.00030949567 -0.00028277215 -0.00034143248 -10.744463 0 11227 -10.744463 -10.744463 -0.00018816286 -0.00025282284 -0.00025132779 -6.0337966e-05 -10.744463 0 Loop time of 2.59024 on 1 procs for 435 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7444611186 -10.7444633553 -10.7444633553 Force two-norm initial, final = 0.00466093 1.04659e-06 Force max component initial, final = 0.00351964 6.64187e-07 Final line search alpha, max atom move = 1 6.64187e-07 Iterations, force evaluations = 435 867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2328 | 2.2328 | 2.2328 | 0.0 | 86.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1336 | 0.1336 | 0.1336 | 0.0 | 5.16 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.03 Other | | 0.2227 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 11227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11227 -10.745853 -10.745853 -2.0634797 2.258994 -2.5366857 -5.9127474 -10.745853 0 11300 -10.745871 -10.745871 -0.10787262 -0.31203885 -0.039171542 0.027592541 -10.745871 0 11400 -10.745872 -10.745872 -0.084937589 -0.14229623 0.058063515 -0.17058005 -10.745872 0 11500 -10.745872 -10.745872 0.072685962 0.1433679 0.051122867 0.023567115 -10.745872 0 11600 -10.745872 -10.745872 0.016873422 0.02981114 0.021233324 -0.00042419736 -10.745872 0 11700 -10.745873 -10.745873 0.0014162743 0.0032690994 0.0010363785 -5.6654873e-05 -10.745873 0 11800 -10.745873 -10.745873 3.4238814e-05 2.907254e-05 4.8333855e-05 2.5310049e-05 -10.745873 0 11900 -10.745873 -10.745873 1.6837169e-06 1.5505172e-06 5.4368407e-07 2.9569494e-06 -10.745873 0 11933 -10.745873 -10.745873 -7.9245349e-10 -5.8398107e-10 -9.2546399e-10 -8.6791542e-10 -10.745873 0 Loop time of 4.21468 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7458528601 -10.7458725017 -10.7458725017 Force two-norm initial, final = 0.0182521 1.78748e-10 Force max component initial, final = 0.0155335 3.36176e-11 Final line search alpha, max atom move = 0.5 1.68088e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7402 | 3.7402 | 3.7402 | 0.0 | 88.74 Neigh | 0.02466 | 0.02466 | 0.02466 | 0.0 | 0.59 Comm | 0.086354 | 0.086354 | 0.086354 | 0.0 | 2.05 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0013936 | 0.0013936 | 0.0013936 | 0.0 | 0.03 Other | | 0.3619 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 11933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11933 -10.748145 -10.748145 -3.3651659 3.9449831 -4.3683401 -9.6721408 -10.748145 0 12000 -10.748197 -10.748197 -0.10510399 -0.30194515 0.11190564 -0.12527247 -10.748197 0 12100 -10.748198 -10.748198 0.013922345 0.055027782 0.01329893 -0.026559678 -10.748198 0 12200 -10.748198 -10.748198 -0.010662174 -0.04847174 -0.024215857 0.040701076 -10.748198 0 12300 -10.748198 -10.748198 -0.0090451227 -0.049803731 -0.047953572 0.070621935 -10.748198 0 12400 -10.748198 -10.748198 0.004550472 0.0075008971 0.0079112572 -0.0017607384 -10.748198 0 12500 -10.748198 -10.748198 -0.00044827009 -0.00044141892 -0.00051863818 -0.00038475318 -10.748198 0 12600 -10.748198 -10.748198 1.4673551e-06 -4.880935e-07 -2.7675673e-07 5.1669154e-06 -10.748198 0 12644 -10.748198 -10.748198 3.5556009e-09 1.9874979e-06 -2.1802632e-06 2.0343212e-07 -10.748198 0 Loop time of 4.24074 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7481454418 -10.7481980266 -10.7481980266 Force two-norm initial, final = 0.0302863 9.11822e-09 Force max component initial, final = 0.025408 5.72691e-09 Final line search alpha, max atom move = 0.5 2.86345e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7792 | 3.7792 | 3.7792 | 0.0 | 89.12 Neigh | 0.019499 | 0.019499 | 0.019499 | 0.0 | 0.46 Comm | 0.10276 | 0.10276 | 0.10276 | 0.0 | 2.42 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0014129 | 0.0014129 | 0.0014129 | 0.0 | 0.03 Other | | 0.3376 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 12644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12644 -10.751188 -10.751188 -4.3939853 5.633497 -6.1561852 -12.659268 -10.751188 0 12700 -10.751278 -10.751278 0.24457469 -0.46417704 0.55604186 0.64185925 -10.751278 0 12800 -10.751279 -10.751279 0.00573784 -0.02438476 -0.026829387 0.068427667 -10.751279 0 12900 -10.751279 -10.751279 -0.014521876 -0.022226907 -0.021779324 0.00044060242 -10.751279 0 13000 -10.751279 -10.751279 -0.0085004013 -0.0081187978 -0.0083295987 -0.0090528075 -10.751279 0 13100 -10.751279 -10.751279 0.00052339378 -0.0010746047 0.001313837 0.0013309491 -10.751279 0 13116 -10.751279 -10.751279 5.204849e-05 0.00022249176 -0.00033140312 0.00026505684 -10.751279 0 Loop time of 2.82802 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 = -10.7511877403 -10.7512791203 -10.7512791203 Force two-norm initial, final = 0.0405265 1.31862e-06 Force max component initial, final = 0.0332508 8.70384e-07 Final line search alpha, max atom move = 1 8.70384e-07 Iterations, force evaluations = 472 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3683 | 2.3683 | 2.3683 | 0.0 | 83.74 Neigh | 0.0032079 | 0.0032079 | 0.0032079 | 0.0 | 0.11 Comm | 0.15567 | 0.15567 | 0.15567 | 0.0 | 5.50 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.03 Other | | 0.2997 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13116 -10.754715 -10.754715 -4.9968955 7.3084304 -7.8612215 -14.437895 -10.754715 0 13200 -10.754828 -10.754828 0.43744974 0.48398021 0.7090831 0.11928592 -10.754828 0 13300 -10.754835 -10.754835 0.007081747 -0.086024844 0.22178587 -0.11451578 -10.754835 0 13400 -10.754836 -10.754836 0.016463199 0.012888824 0.0098426755 0.026658097 -10.754836 0 13500 -10.754836 -10.754836 -0.0048280492 0.0094986984 -0.010947769 -0.013035077 -10.754836 0 13600 -10.754836 -10.754836 0.00090670084 -0.00061378013 0.0022470242 0.0010868585 -10.754836 0 13700 -10.754836 -10.754836 2.1798258e-07 -4.8407661e-06 -1.3793619e-06 6.8740758e-06 -10.754836 0 13800 -10.754836 -10.754836 -7.3606902e-06 1.3095844e-06 -1.6045123e-05 -7.3465323e-06 -10.754836 0 13822 -10.754836 -10.754836 1.4285371e-09 5.2674171e-09 -1.0253105e-08 9.2712992e-09 -10.754836 0 Loop time of 4.24203 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7547147068 -10.7548357626 -10.7548357626 Force two-norm initial, final = 0.0480257 2.68462e-09 Force max component initial, final = 0.0379165 5.90246e-10 Final line search alpha, max atom move = 0.5 2.95123e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5283 | 3.5283 | 3.5283 | 0.0 | 83.17 Neigh | 0.026721 | 0.026721 | 0.026721 | 0.0 | 0.63 Comm | 0.21715 | 0.21715 | 0.21715 | 0.0 | 5.12 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.021758 | 0.021758 | 0.021758 | 0.0 | 0.51 Other | | 0.4479 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13822 -10.758301 -10.758301 -4.9781058 8.9058278 -9.3971718 -14.442974 -10.758301 0 13900 -10.758423 -10.758423 0.1913227 0.65897114 -0.1934152 0.10841215 -10.758423 0 14000 -10.758425 -10.758425 0.059558517 0.070821582 -0.0082417905 0.11609576 -10.758425 0 14100 -10.758425 -10.758425 0.023083105 -0.0090529648 0.0083069062 0.069995374 -10.758425 0 14200 -10.758426 -10.758426 0.044225482 0.036895167 0.045253406 0.050527874 -10.758426 0 14300 -10.758426 -10.758426 0.022024527 0.021026078 0.022869343 0.02217816 -10.758426 0 14400 -10.758426 -10.758426 0.0051304205 0.0069793456 0.0044816337 0.0039302822 -10.758426 0 14500 -10.758426 -10.758426 0.0051076576 0.0043902286 0.0081381035 0.0027946406 -10.758426 0 14600 -10.758426 -10.758426 -0.0060909452 0.0034570522 -0.0094917379 -0.01223815 -10.758426 0 14700 -10.758426 -10.758426 0.00091301117 -1.3312235e-05 0.00066109917 0.0020912466 -10.758426 0 14800 -10.758426 -10.758426 -8.039606e-06 -5.8179607e-06 -4.3185668e-06 -1.3982291e-05 -10.758426 0 14879 -10.758426 -10.758426 -3.1270488e-08 -2.8936374e-08 -3.9919661e-08 -2.495543e-08 -10.758426 0 Loop time of 6.34202 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7583013856 -10.7584255155 -10.7584255155 Force two-norm initial, final = 0.0516637 6.21765e-09 Force max component initial, final = 0.0379231 1.24618e-09 Final line search alpha, max atom move = 0.5 6.23088e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6327 | 5.6327 | 5.6327 | 0.0 | 88.82 Neigh | 0.024653 | 0.024653 | 0.024653 | 0.0 | 0.39 Comm | 0.1558 | 0.1558 | 0.1558 | 0.0 | 2.46 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.01 Modify | 0.0020754 | 0.0020754 | 0.0020754 | 0.0 | 0.03 Other | | 0.5264 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14879 -10.761334 -10.761334 -3.9202896 10.759521 -10.589048 -11.931341 -10.761334 0 14900 -10.761416 -10.761416 -0.27049933 0.080640751 -0.5232083 -0.36893043 -10.761416 0 15000 -10.761424 -10.761424 0.0004802283 0.34916792 -0.11537735 -0.23234989 -10.761424 0 15100 -10.761424 -10.761424 -0.010920097 -0.0087432265 -0.045202962 0.021185897 -10.761424 0 15200 -10.761424 -10.761424 0.027768313 -0.00014820887 0.049193184 0.034259963 -10.761424 0 15300 -10.761424 -10.761424 -0.0011506758 -0.0010955271 -0.001298882 -0.0010576182 -10.761424 0 15400 -10.761424 -10.761424 -4.306651e-05 -5.268057e-05 -6.5980437e-05 -1.0538521e-05 -10.761424 0 15413 -10.761424 -10.761424 -1.1260185e-06 -3.63954e-05 -5.2923488e-05 8.5940832e-05 -10.761424 0 Loop time of 3.19737 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7613343827 -10.7614241138 -10.7614241138 Force two-norm initial, final = 0.0510329 2.83882e-07 Force max component initial, final = 0.0313228 2.25632e-07 Final line search alpha, max atom move = 1 2.25632e-07 Iterations, force evaluations = 534 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8584 | 2.8584 | 2.8584 | 0.0 | 89.40 Neigh | 0.02464 | 0.02464 | 0.02464 | 0.0 | 0.77 Comm | 0.059941 | 0.059941 | 0.059941 | 0.0 | 1.87 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.03 Other | | 0.2531 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15413 -10.763039 -10.763039 -2.0595692 11.606286 -11.296932 -6.4880621 -10.763039 0 15500 -10.763073 -10.763073 -0.024064211 -0.014857178 -0.012756041 -0.044579414 -10.763073 0 15600 -10.763074 -10.763074 -0.0093729464 0.0041119707 -0.012272502 -0.019958308 -10.763074 0 15700 -10.763074 -10.763074 -0.011144554 -0.06084565 0.021696567 0.0057154202 -10.763074 0 15800 -10.763074 -10.763074 0.0032467479 0.0039811189 0.0023783248 0.0033807999 -10.763074 0 15900 -10.763074 -10.763074 -0.0016112321 -0.0037100593 -0.0009665781 -0.00015705903 -10.763074 0 16000 -10.763074 -10.763074 2.8067511e-05 6.8718145e-05 2.6963247e-05 -1.1478858e-05 -10.763074 0 16100 -10.763074 -10.763074 3.1586736e-07 7.5682483e-07 -4.0958634e-07 6.003636e-07 -10.763074 0 16119 -10.763074 -10.763074 -2.2070419e-09 -4.6755015e-08 -7.0691608e-09 4.720305e-08 -10.763074 0 Loop time of 4.22721 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7630386716 -10.7630736854 -10.7630736854 Force two-norm initial, final = 0.0459832 2.65375e-09 Force max component initial, final = 0.0304654 6.2936e-10 Final line search alpha, max atom move = 0.5 3.1468e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6349 | 3.6349 | 3.6349 | 0.0 | 85.99 Neigh | 0.0031767 | 0.0031767 | 0.0031767 | 0.0 | 0.08 Comm | 0.20093 | 0.20093 | 0.20093 | 0.0 | 4.75 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 0.03 Other | | 0.3865 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16119 -10.762554 -10.762554 0.71661142 11.343744 -11.303225 2.1093151 -10.762554 0 16200 -10.76257 -10.76257 0.0270716 -0.022871989 0.082620087 0.021466704 -10.76257 0 16300 -10.76257 -10.76257 0.019105036 -0.034559022 0.063241808 0.028632323 -10.76257 0 16400 -10.76257 -10.76257 -0.027962975 -0.029749594 -0.026188372 -0.02795096 -10.76257 0 16500 -10.76257 -10.76257 -0.0064379284 -0.0059036801 -0.0060353062 -0.0073747988 -10.76257 0 16600 -10.76257 -10.76257 0.0038959127 0.0033321278 0.00068062227 0.0076749881 -10.76257 0 16700 -10.76257 -10.76257 -0.00019258054 9.5123002e-05 0.00031752413 -0.00099038874 -10.76257 0 16729 -10.76257 -10.76257 1.1938436e-05 0.0001474205 -0.00027306328 0.00016145808 -10.76257 0 Loop time of 3.63593 on 1 procs for 610 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7625543938 -10.7625699864 -10.7625699864 Force two-norm initial, final = 0.0424515 1.44174e-06 Force max component initial, final = 0.0297742 7.1694e-07 Final line search alpha, max atom move = 1 7.1694e-07 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9952 | 2.9952 | 2.9952 | 0.0 | 82.38 Neigh | 0.021505 | 0.021505 | 0.021505 | 0.0 | 0.59 Comm | 0.17669 | 0.17669 | 0.17669 | 0.0 | 4.86 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.021698 | 0.021698 | 0.021698 | 0.0 | 0.60 Other | | 0.4207 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 16729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16729 -10.759296 -10.759296 4.3074396 10.388047 -10.73607 13.270342 -10.759296 0 16800 -10.759403 -10.759403 0.053770745 0.10434654 0.11556327 -0.058597575 -10.759403 0 16900 -10.759404 -10.759404 -0.11756662 -0.19454322 -0.11849226 -0.039664398 -10.759404 0 17000 -10.759404 -10.759404 0.078107687 0.12657026 0.15643473 -0.048681929 -10.759404 0 17100 -10.759404 -10.759404 0.046974468 0.03609244 0.043489831 0.061341134 -10.759404 0 17200 -10.759404 -10.759404 0.0013188759 0.0029104278 0.0024589526 -0.0014127528 -10.759404 0 17300 -10.759404 -10.759404 -0.00011820317 0.0010348329 0.0018781579 -0.0032676003 -10.759404 0 17400 -10.759404 -10.759404 -0.00051372029 -0.000135653 -0.00017506563 -0.0012304422 -10.759404 0 17500 -10.759404 -10.759404 -2.1814874e-05 -1.8697563e-05 -2.1194289e-05 -2.5552769e-05 -10.759404 0 17537 -10.759404 -10.759404 -4.1883898e-06 -2.1632259e-06 -6.237005e-06 -4.1649385e-06 -10.759404 0 Loop time of 4.83956 on 1 procs for 808 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7592960333 -10.7594039132 -10.7594039132 Force two-norm initial, final = 0.0531082 2.09801e-08 Force max component initial, final = 0.0348318 1.63776e-08 Final line search alpha, max atom move = 1 1.63776e-08 Iterations, force evaluations = 808 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1869 | 4.1869 | 4.1869 | 0.0 | 86.51 Neigh | 0.024709 | 0.024709 | 0.024709 | 0.0 | 0.51 Comm | 0.065818 | 0.065818 | 0.065818 | 0.0 | 1.36 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.001617 | 0.001617 | 0.001617 | 0.0 | 0.03 Other | | 0.5603 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 17537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17537 -10.75326 -10.75326 8.0632213 8.3952827 -9.498046 25.292427 -10.75326 0 17600 -10.753598 -10.753598 0.00054074311 -0.37605169 -0.21693519 0.59460911 -10.753598 0 17700 -10.753603 -10.753603 -0.0060841908 -0.035700633 0.0056898386 0.011758222 -10.753603 0 17800 -10.753603 -10.753603 0.046586171 0.04684298 0.10329141 -0.010375879 -10.753603 0 17900 -10.753603 -10.753603 0.00046542884 -0.0025663498 -0.00088673489 0.0048493712 -10.753603 0 17948 -10.753603 -10.753603 0.00030449965 0.00030743809 0.00021570358 0.00039035728 -10.753603 0 Loop time of 2.52307 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 = -10.7532602254 -10.7536027036 -10.7536027036 Force two-norm initial, final = 0.0758648 2.07228e-06 Force max component initial, final = 0.0663967 1.02461e-06 Final line search alpha, max atom move = 1 1.02461e-06 Iterations, force evaluations = 411 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.145 | 2.145 | 2.145 | 0.0 | 85.01 Neigh | 0.089404 | 0.089404 | 0.089404 | 0.0 | 3.54 Comm | 0.056302 | 0.056302 | 0.056302 | 0.0 | 2.23 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.021166 | 0.021166 | 0.021166 | 0.0 | 0.84 Other | | 0.2111 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 17948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17948 -10.745033 -10.745033 11.89721 6.4119462 -6.9884693 36.268153 -10.745033 0 18000 -10.745674 -10.745674 0.13270507 0.12989302 0.15510215 0.11312005 -10.745674 0 18100 -10.745693 -10.745693 -0.47472958 0.052501921 -0.94310797 -0.53358269 -10.745693 0 18200 -10.745695 -10.745695 -0.0029369672 0.029248091 -0.065606109 0.027547116 -10.745695 0 18300 -10.745695 -10.745695 -0.0020758099 -0.0055706795 -0.0059092584 0.005252508 -10.745695 0 18400 -10.745695 -10.745695 -0.0012033165 0.00087280152 0.0010742904 -0.0055570415 -10.745695 0 18500 -10.745695 -10.745695 -0.0034472415 -0.0023016986 -0.0022281437 -0.0058118822 -10.745695 0 18600 -10.745695 -10.745695 -0.00167656 -0.0019693634 -0.0020288212 -0.0010314954 -10.745695 0 18700 -10.745695 -10.745695 -0.00013918518 -0.00092937431 0.00029442236 0.0002173964 -10.745695 0 18739 -10.745695 -10.745695 -0.00049337645 -0.00031222161 -0.0004342974 -0.00073361032 -10.745695 0 Loop time of 4.80371 on 1 procs for 791 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.745033151 -10.7456947577 -10.7456947577 Force two-norm initial, final = 0.100832 2.39524e-06 Force max component initial, final = 0.0952347 1.92606e-06 Final line search alpha, max atom move = 1 1.92606e-06 Iterations, force evaluations = 791 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0108 | 4.0108 | 4.0108 | 0.0 | 83.49 Neigh | 0.052812 | 0.052812 | 0.052812 | 0.0 | 1.10 Comm | 0.18383 | 0.18383 | 0.18383 | 0.0 | 3.83 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.0015666 | 0.0015666 | 0.0015666 | 0.0 | 0.03 Other | | 0.5544 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 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 : 18739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18739 -10.735589 -10.735589 14.213914 3.7277596 -5.0241079 43.938089 -10.735589 0 18800 -10.736508 -10.736508 -1.9113582 -0.82491158 -2.4545151 -2.454648 -10.736508 0 18900 -10.736519 -10.736519 -0.045925878 -0.074899283 -0.20679425 0.1439159 -10.736519 0 19000 -10.73652 -10.73652 0.00050431762 -0.0019876927 0.0029041508 0.00059649483 -10.73652 0 19080 -10.73652 -10.73652 -5.9696104e-05 -0.00093975895 -0.00029397651 0.0010546471 -10.73652 0 Loop time of 2.11225 on 1 procs for 341 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.735589099 -10.7365195462 -10.7365195462 Force two-norm initial, final = 0.119461 4.51504e-06 Force max component initial, final = 0.115421 2.77005e-06 Final line search alpha, max atom move = 1 2.77005e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.832 | 1.832 | 1.832 | 0.0 | 86.73 Neigh | 0.074963 | 0.074963 | 0.074963 | 0.0 | 3.55 Comm | 0.013223 | 0.013223 | 0.013223 | 0.0 | 0.63 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.03 Other | | 0.1913 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 19080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19080 -10.725866 -10.725866 15.255398 1.3110089 -3.3488499 47.804034 -10.725866 0 19100 -10.72681 -10.72681 -5.695546 -0.84531197 -13.153746 -3.0875802 -10.72681 0 19200 -10.726933 -10.726933 -0.091759253 -0.34862729 -0.34751583 0.42086536 -10.726933 0 19300 -10.726934 -10.726934 0.0039905205 0.016875042 -0.016765699 0.011862219 -10.726934 0 19400 -10.726934 -10.726934 -0.00024085624 0.0058490674 -0.025523603 0.018951966 -10.726934 0 19500 -10.726934 -10.726934 0.032059672 0.048303557 0.020947601 0.026927859 -10.726934 0 19600 -10.726934 -10.726934 0.0060775417 0.0093227279 -0.028969394 0.037879291 -10.726934 0 19700 -10.726934 -10.726934 -0.017386474 -0.026615529 -0.0076589373 -0.017884954 -10.726934 0 19800 -10.726934 -10.726934 -0.0017713143 -0.001218448 -0.0015921116 -0.0025033832 -10.726934 0 19900 -10.726934 -10.726934 -0.00017255537 0.00054268539 -0.00016677828 -0.00089357321 -10.726934 0 20000 -10.726934 -10.726934 -1.4220409e-05 4.9610839e-06 -8.556088e-05 3.793857e-05 -10.726934 0 20018 -10.726934 -10.726934 -2.4788237e-06 -5.7456651e-06 -9.0563799e-06 7.3655741e-06 -10.726934 0 Loop time of 5.70632 on 1 procs for 938 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7258655062 -10.7269338485 -10.7269338485 Force two-norm initial, final = 0.129043 4.04396e-08 Force max component initial, final = 0.125639 2.38151e-08 Final line search alpha, max atom move = 1 2.38151e-08 Iterations, force evaluations = 938 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8675 | 4.8675 | 4.8675 | 0.0 | 85.30 Neigh | 0.056803 | 0.056803 | 0.056803 | 0.0 | 1.00 Comm | 0.16908 | 0.16908 | 0.16908 | 0.0 | 2.96 Output | 0.016572 | 0.016572 | 0.016572 | 0.0 | 0.29 Modify | 0.0018461 | 0.0018461 | 0.0018461 | 0.0 | 0.03 Other | | 0.5945 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20018 -10.716544 -10.716544 15.193228 -0.54468803 -2.0753736 48.199747 -10.716544 0 20100 -10.717605 -10.717605 -0.40069669 0.19015369 -0.7099812 -0.68226255 -10.717605 0 20200 -10.71761 -10.71761 -0.070813424 -0.069287673 -0.04955859 -0.093594009 -10.71761 0 20300 -10.71761 -10.71761 -0.0015215831 -0.010444825 -0.0045301111 0.010410187 -10.71761 0 20400 -10.71761 -10.71761 0.0016019228 0.0015757514 -0.0012988847 0.0045289018 -10.71761 0 20427 -10.71761 -10.71761 9.2202045e-06 3.3672969e-05 3.825096e-05 -4.4263315e-05 -10.71761 0 Loop time of 2.5479 on 1 procs for 409 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7165444977 -10.7176098069 -10.7176098069 Force two-norm initial, final = 0.129853 3.66146e-07 Force max component initial, final = 0.126751 1.16389e-07 Final line search alpha, max atom move = 1 1.16389e-07 Iterations, force evaluations = 409 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1495 | 2.1495 | 2.1495 | 0.0 | 84.36 Neigh | 0.072217 | 0.072217 | 0.072217 | 0.0 | 2.83 Comm | 0.093249 | 0.093249 | 0.093249 | 0.0 | 3.66 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.03 Other | | 0.232 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 20427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20427 -10.708023 -10.708023 14.343087 -1.7704074 -1.185549 45.985219 -10.708023 0 20500 -10.708952 -10.708952 -2.1589841 -1.9161831 -2.9139333 -1.6468358 -10.708952 0 20600 -10.708971 -10.708971 -0.14092935 -0.27234684 -0.13296927 -0.017471933 -10.708971 0 20700 -10.708975 -10.708975 -0.24218476 -0.16235617 -0.089166807 -0.4750313 -10.708975 0 20800 -10.708982 -10.708982 0.01643234 0.26800853 0.00053861661 -0.21925012 -10.708982 0 20900 -10.708984 -10.708984 0.011243466 0.012233397 0.012598913 0.0088980896 -10.708984 0 21000 -10.708984 -10.708984 0.0033978708 0.0039563554 -0.004997932 0.011235189 -10.708984 0 21100 -10.708984 -10.708984 0.00015885678 0.00022913219 -0.00033614208 0.00058358021 -10.708984 0 21133 -10.708984 -10.708984 6.0773026e-08 -4.2769704e-06 4.6657274e-06 -2.0643784e-07 -10.708984 0 Loop time of 4.38588 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7080231051 -10.7089835611 -10.7089835611 Force two-norm initial, final = 0.123875 6.50387e-08 Force max component initial, final = 0.120999 1.38676e-08 Final line search alpha, max atom move = 0.5 6.9338e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5856 | 3.5856 | 3.5856 | 0.0 | 81.75 Neigh | 0.086235 | 0.086235 | 0.086235 | 0.0 | 1.97 Comm | 0.22735 | 0.22735 | 0.22735 | 0.0 | 5.18 Output | 0.020671 | 0.020671 | 0.020671 | 0.0 | 0.47 Modify | 0.0013993 | 0.0013993 | 0.0013993 | 0.0 | 0.03 Other | | 0.4646 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21133 -10.70049 -10.70049 12.906213 -2.6946301 -0.60268947 42.015957 -10.70049 0 21200 -10.701281 -10.701281 -1.2280565 -2.3501921 -1.06856 -0.26541728 -10.701281 0 21300 -10.70129 -10.70129 -0.03279351 -0.073261697 0.16536056 -0.19047939 -10.70129 0 21400 -10.70129 -10.70129 -0.016798366 -0.01202783 0.0028919143 -0.041259183 -10.70129 0 21500 -10.70129 -10.70129 0.0062865377 0.0055356465 0.0092361109 0.0040878558 -10.70129 0 21600 -10.70129 -10.70129 -6.9698062e-06 2.777064e-05 1.957695e-05 -6.8257009e-05 -10.70129 0 21616 -10.70129 -10.70129 -5.7456551e-05 -2.9110384e-05 -3.9579299e-05 -0.00010367997 -10.70129 0 Loop time of 2.97082 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 = -10.7004899186 -10.7012904574 -10.7012904574 Force two-norm initial, final = 0.113288 3.1146e-07 Force max component initial, final = 0.110621 2.72963e-07 Final line search alpha, max atom move = 1 2.72963e-07 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5527 | 2.5527 | 2.5527 | 0.0 | 85.93 Neigh | 0.089383 | 0.089383 | 0.089383 | 0.0 | 3.01 Comm | 0.058946 | 0.058946 | 0.058946 | 0.0 | 1.98 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.03 Other | | 0.2687 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 21616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21616 -10.694014 -10.694014 11.300939 -2.9829729 -0.24235502 37.128146 -10.694014 0 21700 -10.694637 -10.694637 2.4898101 1.5468056 2.8087404 3.1138842 -10.694637 0 21800 -10.694642 -10.694642 -0.064620063 0.080616191 -0.12748759 -0.14698879 -10.694642 0 21900 -10.694642 -10.694642 2.2486825e-06 0.00045939188 -0.00022333227 -0.00022931356 -10.694642 0 22000 -10.694642 -10.694642 0.00055132792 0.00080172621 0.0012034997 -0.00035124216 -10.694642 0 22100 -10.694642 -10.694642 4.2832044e-05 -2.919304e-05 -8.4137478e-05 0.00024182665 -10.694642 0 22200 -10.694642 -10.694642 -7.911678e-06 -6.2943953e-06 -6.7341858e-06 -1.0706453e-05 -10.694642 0 22267 -10.694642 -10.694642 8.0214539e-08 8.7322127e-08 9.0186007e-08 6.3135484e-08 -10.694642 0 Loop time of 3.95577 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6940135246 -10.6946416465 -10.6946416465 Force two-norm initial, final = 0.100206 3.94946e-10 Force max component initial, final = 0.0978066 2.37686e-10 Final line search alpha, max atom move = 1 2.37686e-10 Iterations, force evaluations = 651 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3258 | 3.3258 | 3.3258 | 0.0 | 84.07 Neigh | 0.028086 | 0.028086 | 0.028086 | 0.0 | 0.71 Comm | 0.17906 | 0.17906 | 0.17906 | 0.0 | 4.53 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.021677 | 0.021677 | 0.021677 | 0.0 | 0.55 Other | | 0.401 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 22267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22267 -10.688615 -10.688615 9.6560141 -2.6960335 -0.040026369 31.704102 -10.688615 0 22300 -10.689049 -10.689049 0.17185396 0.24591562 0.14232998 0.12731628 -10.689049 0 22400 -10.689079 -10.689079 -0.032917168 0.10216154 -0.21957844 0.018665397 -10.689079 0 22500 -10.689081 -10.689081 0.066343446 0.074548624 0.035290762 0.089190953 -10.689081 0 22600 -10.689081 -10.689081 0.00069745107 -0.012099003 0.0069962403 0.0071951162 -10.689081 0 22700 -10.689081 -10.689081 0.00036729729 0.00029495389 0.00048458295 0.00032235504 -10.689081 0 22796 -10.689081 -10.689081 0.00019099698 9.0446662e-05 0.00018793838 0.00029460589 -10.689081 0 Loop time of 3.22552 on 1 procs for 529 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6886150531 -10.6890805563 -10.6890805563 Force two-norm initial, final = 0.0856027 9.8319e-07 Force max component initial, final = 0.0835622 7.76496e-07 Final line search alpha, max atom move = 1 7.76496e-07 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7353 | 2.7353 | 2.7353 | 0.0 | 84.80 Neigh | 0.072942 | 0.072942 | 0.072942 | 0.0 | 2.26 Comm | 0.11779 | 0.11779 | 0.11779 | 0.0 | 3.65 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.03 Other | | 0.2982 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 22796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22796 -10.684245 -10.684245 7.7085979 -2.6581064 0.064266094 25.719634 -10.684245 0 22800 -10.684305 -10.684305 -17.903447 -27.330409 -31.688965 5.3090338 -10.684305 0 22900 -10.684559 -10.684559 0.048376952 -0.015305846 0.044050097 0.1163866 -10.684559 0 23000 -10.684559 -10.684559 0.012578251 0.025075486 0.02517199 -0.012512722 -10.684559 0 23100 -10.684559 -10.684559 0.022568408 0.056770097 0.038519026 -0.0275839 -10.684559 0 23200 -10.684559 -10.684559 -0.0043291614 -0.051862053 -0.01921315 0.058087719 -10.684559 0 23300 -10.684559 -10.684559 -0.0026550768 -0.003128403 -0.0023705638 -0.0024662636 -10.684559 0 23400 -10.684559 -10.684559 -0.012308994 -0.010082472 -0.016067221 -0.010777288 -10.684559 0 23500 -10.684559 -10.684559 0.00089274676 -0.010314075 0.0105486 0.0024437156 -10.684559 0 23600 -10.684559 -10.684559 0.00018306248 0.00016129198 0.00022066549 0.00016722998 -10.684559 0 23603 -10.684559 -10.684559 0.00062017264 0.00055003858 0.00093370267 0.00037677667 -10.684559 0 Loop time of 4.85827 on 1 procs for 807 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6842445635 -10.684559124 -10.684559124 Force two-norm initial, final = 0.069598 3.03006e-06 Force max component initial, final = 0.067821 2.46292e-06 Final line search alpha, max atom move = 1 2.46292e-06 Iterations, force evaluations = 807 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1356 | 4.1356 | 4.1356 | 0.0 | 85.12 Neigh | 0.028975 | 0.028975 | 0.028975 | 0.0 | 0.60 Comm | 0.18847 | 0.18847 | 0.18847 | 0.0 | 3.88 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.038199 | 0.038199 | 0.038199 | 0.0 | 0.79 Other | | 0.4668 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23603 -10.680795 -10.680795 6.0636036 -2.2645137 0.11378634 20.341538 -10.680795 0 23700 -10.680996 -10.680996 -0.2347268 -0.20424878 -0.40695404 -0.092977576 -10.680996 0 23800 -10.680997 -10.680997 0.015457835 -0.027665255 0.017080678 0.056958081 -10.680997 0 23900 -10.680998 -10.680998 0.047988466 0.04609697 0.073941868 0.023926561 -10.680998 0 24000 -10.680998 -10.680998 -0.026583493 -0.068593546 0.018947197 -0.030104129 -10.680998 0 24100 -10.680998 -10.680998 -0.00034456108 -0.00045090256 -0.0018782962 0.0012955155 -10.680998 0 24200 -10.680998 -10.680998 -1.258328e-05 -1.134883e-05 -1.2471289e-05 -1.392972e-05 -10.680998 0 24300 -10.680998 -10.680998 1.2765934e-05 9.5987249e-06 6.886052e-06 2.1813026e-05 -10.680998 0 24309 -10.680998 -10.680998 2.6854564e-10 1.6926619e-08 -6.7520572e-08 5.1399589e-08 -10.680998 0 Loop time of 4.21498 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6807947554 -10.6809976238 -10.6809976238 Force two-norm initial, final = 0.0550984 2.13695e-09 Force max component initial, final = 0.0536596 5.06913e-10 Final line search alpha, max atom move = 0.5 2.53457e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6591 | 3.6591 | 3.6591 | 0.0 | 86.81 Neigh | 0.0043406 | 0.0043406 | 0.0043406 | 0.0 | 0.10 Comm | 0.22101 | 0.22101 | 0.22101 | 0.0 | 5.24 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.001395 | 0.001395 | 0.001395 | 0.0 | 0.03 Other | | 0.3289 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 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 : 24309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24309 -10.678234 -10.678234 4.4666285 -1.7922931 0.12321308 15.068966 -10.678234 0 24400 -10.678346 -10.678346 -0.30251222 -0.27991949 -0.3329808 -0.29463636 -10.678346 0 24500 -10.678346 -10.678346 0.044294281 0.093872832 0.090715895 -0.051705884 -10.678346 0 24600 -10.678346 -10.678346 0.0010160183 -0.0037019848 0.00042266739 0.0063273725 -10.678346 0 24700 -10.678346 -10.678346 0.00069954043 0.00053615151 0.00038817641 0.0011742934 -10.678346 0 24740 -10.678346 -10.678346 0.00053773957 0.00067287984 0.0010288194 -8.8480515e-05 -10.678346 0 Loop time of 2.59317 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 = -10.678233626 -10.6783460781 -10.6783460781 Force two-norm initial, final = 0.0408643 3.28654e-06 Force max component initial, final = 0.0397635 2.71536e-06 Final line search alpha, max atom move = 1 2.71536e-06 Iterations, force evaluations = 431 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2809 | 2.2809 | 2.2809 | 0.0 | 87.96 Neigh | 0.020659 | 0.020659 | 0.020659 | 0.0 | 0.80 Comm | 0.076842 | 0.076842 | 0.076842 | 0.0 | 2.96 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.03 Other | | 0.2137 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24740 -10.676503 -10.676503 3.1472826 -1.0672167 0.11182232 10.397242 -10.676503 0 24800 -10.676553 -10.676553 0.33620255 -0.17441942 0.5406864 0.64234066 -10.676553 0 24900 -10.676555 -10.676555 0.066368693 0.25411374 0.016220317 -0.071227976 -10.676555 0 25000 -10.676556 -10.676556 0.026839639 0.14206805 -0.02669767 -0.034851462 -10.676556 0 25100 -10.676557 -10.676557 -0.067692626 -0.056725567 -0.083462906 -0.062889406 -10.676557 0 25200 -10.676557 -10.676557 0.00088476667 0.0013554436 -4.3739063e-05 0.0013425954 -10.676557 0 25300 -10.676557 -10.676557 -0.00032515426 -0.00067439434 -0.00034151986 4.0451432e-05 -10.676557 0 25400 -10.676557 -10.676557 -6.3350787e-05 -0.00010599765 -6.2762213e-05 -2.1292501e-05 -10.676557 0 25446 -10.676557 -10.676557 9.6157352e-10 -1.8902796e-08 1.032595e-08 1.1461566e-08 -10.676557 0 Loop time of 4.24816 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6765033075 -10.6765569398 -10.6765569398 Force two-norm initial, final = 0.0281336 4.84456e-09 Force max component initial, final = 0.0274423 1.29503e-09 Final line search alpha, max atom move = 0.5 6.47513e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5242 | 3.5242 | 3.5242 | 0.0 | 82.96 Neigh | 0.024739 | 0.024739 | 0.024739 | 0.0 | 0.58 Comm | 0.10289 | 0.10289 | 0.10289 | 0.0 | 2.42 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.021799 | 0.021799 | 0.021799 | 0.0 | 0.51 Other | | 0.5743 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25446 -10.67559 -10.67559 1.8653967 -0.19778128 0.20058178 5.5933896 -10.67559 0 25500 -10.675606 -10.675606 0.0916456 -0.50564448 0.30434344 0.47623784 -10.675606 0 25600 -10.675607 -10.675607 0.060261357 0.048886385 0.11906368 0.012834005 -10.675607 0 25700 -10.675607 -10.675607 -0.022757046 -0.023044502 -0.018976541 -0.026250094 -10.675607 0 25800 -10.675607 -10.675607 2.2858515e-06 -1.86733e-05 3.0975115e-05 -5.4442601e-06 -10.675607 0 25900 -10.675607 -10.675607 0.00013401432 -4.9464161e-05 0.0016073607 -0.0011558535 -10.675607 0 26000 -10.675607 -10.675607 -0.00053528343 -0.0014007304 -0.0008614378 0.00065631795 -10.675607 0 26100 -10.675607 -10.675607 -0.00014812225 0.00027604962 -0.00021010177 -0.00051031462 -10.675607 0 26189 -10.675607 -10.675607 0.00023221086 0.00031247378 0.0010635991 -0.00067944032 -10.675607 0 Loop time of 4.43534 on 1 procs for 743 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6755903518 -10.6756067178 -10.6756067178 Force two-norm initial, final = 0.0150858 3.4881e-06 Force max component initial, final = 0.0147656 2.80797e-06 Final line search alpha, max atom move = 1 2.80797e-06 Iterations, force evaluations = 743 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7985 | 3.7985 | 3.7985 | 0.0 | 85.64 Neigh | 0.02261 | 0.02261 | 0.02261 | 0.0 | 0.51 Comm | 0.13666 | 0.13666 | 0.13666 | 0.0 | 3.08 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0014575 | 0.0014575 | 0.0014575 | 0.0 | 0.03 Other | | 0.4758 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 Neighbor list builds = 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 : 26189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26189 -10.675489 -10.675489 0.20382861 -0.092529228 0.019713105 0.68430194 -10.675489 0 26200 -10.67549 -10.67549 0.0066539605 -0.021234876 -0.020799947 0.061996704 -10.67549 0 26300 -10.675491 -10.675491 -0.0031814733 -0.0070507467 0.013505358 -0.015999031 -10.675491 0 26400 -10.675491 -10.675491 -0.0073983942 -0.01424887 -0.0050085642 -0.0029377483 -10.675491 0 26500 -10.675491 -10.675491 0.0068540514 0.0092599239 -0.00074644505 0.012048675 -10.675491 0 26600 -10.675491 -10.675491 0.00154792 0.0021148858 0.0019138462 0.00061502799 -10.675491 0 26634 -10.675491 -10.675491 -0.00015248683 7.7643431e-05 2.5125186e-05 -0.00056022911 -10.675491 0 Loop time of 2.64076 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 = -10.6754894876 -10.6754905978 -10.6754905978 Force two-norm initial, final = 0.00198283 1.54783e-06 Force max component initial, final = 0.00180662 1.47906e-06 Final line search alpha, max atom move = 1 1.47906e-06 Iterations, force evaluations = 445 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.168 | 2.168 | 2.168 | 0.0 | 82.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089036 | 0.089036 | 0.089036 | 0.0 | 3.37 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.03 Other | | 0.3826 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26634 -10.676183 -10.676183 -1.6065939 -0.33697933 -0.27530218 -4.2075001 -10.676183 0 26700 -10.676193 -10.676193 0.021650391 -0.017887343 0.076004238 0.0068342768 -10.676193 0 26800 -10.676193 -10.676193 0.042412768 0.0082156904 0.063261937 0.055760676 -10.676193 0 26900 -10.676193 -10.676193 0.0024993523 -0.0075101455 0.017400387 -0.0023921847 -10.676193 0 27000 -10.676193 -10.676193 0.0019232759 0.0041059286 0.0038589962 -0.0021950972 -10.676193 0 27100 -10.676193 -10.676193 1.218038e-05 2.5950764e-05 2.0464282e-05 -9.8739063e-06 -10.676193 0 27200 -10.676193 -10.676193 7.557577e-07 1.3110326e-06 1.4375419e-06 -4.8130141e-07 -10.676193 0 27300 -10.676193 -10.676193 1.9278624e-07 2.8149312e-07 2.4854608e-07 4.8319519e-08 -10.676193 0 27315 -10.676193 -10.676193 1.0566491e-07 -1.2428838e-07 -2.9042219e-08 4.7032533e-07 -10.676193 0 Loop time of 4.00941 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6761833765 -10.6761933333 -10.6761933333 Force two-norm initial, final = 0.011402 1.28947e-09 Force max component initial, final = 0.0111083 1.2417e-09 Final line search alpha, max atom move = 1 1.2417e-09 Iterations, force evaluations = 681 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3034 | 3.3034 | 3.3034 | 0.0 | 82.39 Neigh | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.03 Comm | 0.14201 | 0.14201 | 0.14201 | 0.0 | 3.54 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0013361 | 0.0013361 | 0.0013361 | 0.0 | 0.03 Other | | 0.5613 | | | 14.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 Neighbor list builds = 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 : 27315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27315 -10.677701 -10.677701 -2.6067752 0.82219097 -0.074591737 -8.5679247 -10.677701 0 27400 -10.677739 -10.677739 0.20052739 0.03286346 -0.15782958 0.7265483 -10.677739 0 27500 -10.67774 -10.67774 0.0034396472 0.023744215 0.015389566 -0.028814839 -10.67774 0 27600 -10.67774 -10.67774 0.0016023909 0.0024286436 0.00411632 -0.0017377909 -10.67774 0 27684 -10.67774 -10.67774 -0.00014354132 -8.4330071e-05 -0.00027823785 -6.8056029e-05 -10.67774 0 Loop time of 2.18782 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6777006147 -10.6777396047 -10.6777396047 Force two-norm initial, final = 0.0231707 9.19807e-07 Force max component initial, final = 0.0226186 7.3443e-07 Final line search alpha, max atom move = 1 7.3443e-07 Iterations, force evaluations = 369 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8789 | 1.8789 | 1.8789 | 0.0 | 85.88 Neigh | 0.022499 | 0.022499 | 0.022499 | 0.0 | 1.03 Comm | 0.029561 | 0.029561 | 0.029561 | 0.0 | 1.35 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.03 Other | | 0.256 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 Neighbor list builds = 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 : 27684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27684 -10.680044 -10.680044 -3.9678744 1.2677267 -0.093291723 -13.078058 -10.680044 0 27700 -10.680118 -10.680118 2.3405672 0.55163648 3.2810384 3.1890268 -10.680118 0 27800 -10.680133 -10.680133 -0.10113006 -0.24929022 -0.10307168 0.048971731 -10.680133 0 27900 -10.680135 -10.680135 -0.060063857 0.01101376 -0.16646969 -0.024735636 -10.680135 0 28000 -10.680135 -10.680135 -0.017635816 -0.03249813 -0.02327319 0.0028638724 -10.680135 0 28100 -10.680135 -10.680135 -0.013923146 0.00018584476 -0.019614846 -0.022340437 -10.680135 0 28200 -10.680135 -10.680135 -0.001535341 -0.0041701558 0.0013671679 -0.0018030351 -10.680135 0 28300 -10.680135 -10.680135 -0.00049063331 -0.00052438798 -0.0014579463 0.00051043439 -10.680135 0 28334 -10.680135 -10.680135 0.00016000901 6.0707503e-05 0.00030760235 0.00011171719 -10.680135 0 Loop time of 3.87222 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6800444101 -10.680135464 -10.680135464 Force two-norm initial, final = 0.0353614 1.06843e-06 Force max component initial, final = 0.0345199 8.11769e-07 Final line search alpha, max atom move = 1 8.11769e-07 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2577 | 3.2577 | 3.2577 | 0.0 | 84.13 Neigh | 0.026866 | 0.026866 | 0.026866 | 0.0 | 0.69 Comm | 0.1251 | 0.1251 | 0.1251 | 0.0 | 3.23 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0013111 | 0.0013111 | 0.0013111 | 0.0 | 0.03 Other | | 0.461 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14605 ave 14605 max 14605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14605 Ave neighs/atom = 125.905 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 : 28334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28334 -10.683256 -10.683256 -5.3253447 1.659277 -0.094694397 -17.540617 -10.683256 0 28400 -10.683418 -10.683418 0.30075786 0.057417768 1.2852721 -0.44041627 -10.683418 0 28500 -10.683421 -10.683421 0.036088008 0.05289864 0.085396206 -0.030030821 -10.683421 0 28600 -10.683421 -10.683421 -0.02576066 0.014063938 -0.15399042 0.0626445 -10.683421 0 28700 -10.683421 -10.683421 0.0080658324 0.0019602246 0.027632205 -0.0053949329 -10.683421 0 28800 -10.683421 -10.683421 2.5275613e-05 9.8504096e-05 0.0003016063 -0.00032428356 -10.683421 0 28900 -10.683421 -10.683421 -1.4158957e-05 -3.3361222e-05 4.3314951e-05 -5.2430599e-05 -10.683421 0 29000 -10.683421 -10.683421 -2.637968e-06 -4.0860335e-06 -1.5072338e-06 -2.3206367e-06 -10.683421 0 29038 -10.683421 -10.683421 -2.2236695e-08 -3.8546107e-08 -3.7550276e-08 9.3862979e-09 -10.683421 0 Loop time of 4.22458 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6832558773 -10.6834214507 -10.6834214507 Force two-norm initial, final = 0.0474122 2.2126e-10 Force max component initial, final = 0.0462889 1.01689e-10 Final line search alpha, max atom move = 0.5 5.08445e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6637 | 3.6637 | 3.6637 | 0.0 | 86.72 Neigh | 0.065696 | 0.065696 | 0.065696 | 0.0 | 1.56 Comm | 0.062361 | 0.062361 | 0.062361 | 0.0 | 1.48 Output | 0.020725 | 0.020725 | 0.020725 | 0.0 | 0.49 Modify | 0.0014346 | 0.0014346 | 0.0014346 | 0.0 | 0.03 Other | | 0.4106 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 29038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29038 -10.687384 -10.687384 -6.6803613 1.9748312 -0.06937696 -21.946538 -10.687384 0 29100 -10.687643 -10.687643 -3.1510219 -1.824677 -4.6340961 -2.9942924 -10.687643 0 29200 -10.687646 -10.687646 0.06879982 0.03993745 0.093913013 0.072548999 -10.687646 0 29300 -10.687646 -10.687646 -0.0051062977 0.019092441 -0.013894263 -0.020517072 -10.687646 0 29400 -10.687646 -10.687646 0.0058791243 -0.033717243 0.025304686 0.02604993 -10.687646 0 29500 -10.687646 -10.687646 -0.0012787763 -0.0014924537 -0.0042413548 0.0018974797 -10.687646 0 29600 -10.687646 -10.687646 -7.8543662e-05 -0.0002752693 0.00034580194 -0.00030616363 -10.687646 0 29700 -10.687646 -10.687646 1.4173732e-05 6.5470493e-05 1.5321076e-05 -3.8270372e-05 -10.687646 0 29722 -10.687646 -10.687646 5.8053239e-06 7.0318692e-06 7.7864466e-06 2.5976559e-06 -10.687646 0 Loop time of 4.1033 on 1 procs for 684 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6873836648 -10.6876463391 -10.6876463391 Force two-norm initial, final = 0.0592934 3.71491e-08 Force max component initial, final = 0.0578988 2.05355e-08 Final line search alpha, max atom move = 1 2.05355e-08 Iterations, force evaluations = 684 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3483 | 3.3483 | 3.3483 | 0.0 | 81.60 Neigh | 0.070665 | 0.070665 | 0.070665 | 0.0 | 1.72 Comm | 0.10248 | 0.10248 | 0.10248 | 0.0 | 2.50 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.001364 | 0.001364 | 0.001364 | 0.0 | 0.03 Other | | 0.5802 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 29722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29722 -10.692478 -10.692478 -8.0228929 2.1833001 0.00064105083 -26.25262 -10.692478 0 29800 -10.692852 -10.692852 0.10489933 0.13283114 0.08324008 0.098626765 -10.692852 0 29900 -10.692859 -10.692859 0.17069516 0.35756374 0.080129425 0.074392327 -10.692859 0 30000 -10.692859 -10.692859 0.083622099 -0.028510304 0.24608277 0.033293833 -10.692859 0 30100 -10.69286 -10.69286 0.06252545 0.13974139 0.072764459 -0.024929502 -10.69286 0 30200 -10.69286 -10.69286 0.0019727832 0.0025101155 0.002386338 0.001021896 -10.69286 0 30300 -10.69286 -10.69286 0.0010725567 0.0023435355 0.0010579375 -0.00018380301 -10.69286 0 30400 -10.69286 -10.69286 8.0728487e-05 6.8291168e-05 0.00048688163 -0.00031298734 -10.69286 0 30500 -10.69286 -10.69286 -2.0253671e-05 -2.9332469e-05 5.0385352e-06 -3.646708e-05 -10.69286 0 30600 -10.69286 -10.69286 -5.0378986e-09 -8.7448157e-09 7.6256991e-10 -7.1314501e-09 -10.69286 0 Loop time of 5.27751 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6924783138 -10.6928595863 -10.6928595863 Force two-norm initial, final = 0.0708844 4.41744e-11 Force max component initial, final = 0.0692337 2.30507e-11 Final line search alpha, max atom move = 1 2.30507e-11 Iterations, force evaluations = 878 1753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6735 | 4.6735 | 4.6735 | 0.0 | 88.56 Neigh | 0.11169 | 0.11169 | 0.11169 | 0.0 | 2.12 Comm | 0.16691 | 0.16691 | 0.16691 | 0.0 | 3.16 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Modify | 0.0017486 | 0.0017486 | 0.0017486 | 0.0 | 0.03 Other | | 0.3233 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 26 Dangerous builds = 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 : 30600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30600 -10.698586 -10.698586 -9.6400293 2.2803516 -0.11333079 -31.087109 -10.698586 0 30700 -10.699111 -10.699111 0.32219438 0.32119977 0.43661661 0.20876676 -10.699111 0 30800 -10.699116 -10.699116 -0.033884384 -0.1593822 0.033252919 0.024476129 -10.699116 0 30900 -10.699117 -10.699117 -0.048726267 0.0012782145 0.010292531 -0.15774955 -10.699117 0 31000 -10.699117 -10.699117 -0.010844551 -0.062314202 -0.0020506115 0.031831161 -10.699117 0 31100 -10.699117 -10.699117 -0.0074967195 -0.026029337 0.00014424558 0.003394933 -10.699117 0 31200 -10.699117 -10.699117 0.0039849046 0.00030882746 0.0083733679 0.0032725186 -10.699117 0 31300 -10.699117 -10.699117 2.8318217e-05 -0.0031052452 0.0029653764 0.00022482342 -10.699117 0 31400 -10.699117 -10.699117 -2.6576373e-05 -8.028414e-05 4.0425171e-05 -3.9870149e-05 -10.699117 0 31500 -10.699117 -10.699117 -5.3221168e-07 -4.0090701e-07 -1.3371699e-06 1.4144183e-07 -10.699117 0 31600 -10.699117 -10.699117 5.432778e-07 8.9538362e-07 2.0604344e-07 5.2840633e-07 -10.699117 0 31657 -10.699117 -10.699117 1.7754845e-10 4.7016079e-11 1.3493038e-10 3.506989e-10 -10.699117 0 Loop time of 6.29498 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6985859419 -10.6991167681 -10.6991167681 Force two-norm initial, final = 0.0838154 5.67849e-11 Force max component initial, final = 0.0819477 1.21406e-11 Final line search alpha, max atom move = 0.5 6.07032e-12 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3869 | 5.3869 | 5.3869 | 0.0 | 85.57 Neigh | 0.072203 | 0.072203 | 0.072203 | 0.0 | 1.15 Comm | 0.25828 | 0.25828 | 0.25828 | 0.0 | 4.10 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.01 Modify | 0.022397 | 0.022397 | 0.022397 | 0.0 | 0.36 Other | | 0.5548 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31657 -10.705778 -10.705778 -10.936052 2.0720288 0.10619112 -34.986376 -10.705778 0 31700 -10.70642 -10.70642 1.5758991 -0.68786146 2.1567483 3.2588104 -10.70642 0 31800 -10.706457 -10.706457 0.39415275 0.82047557 0.15373992 0.20824274 -10.706457 0 31900 -10.706458 -10.706458 0.20861689 0.28341202 0.32151841 0.020920248 -10.706458 0 32000 -10.706459 -10.706459 0.012421835 0.0036997542 0.010538347 0.023027405 -10.706459 0 32100 -10.706459 -10.706459 -0.00099282236 -0.0012066996 2.7698234e-05 -0.0017994657 -10.706459 0 32200 -10.706459 -10.706459 -0.00035087734 -0.0014520789 5.7057274e-05 0.00034238962 -10.706459 0 32300 -10.706459 -10.706459 1.2032694e-05 4.051289e-05 -3.1463329e-05 2.7048522e-05 -10.706459 0 32363 -10.706459 -10.706459 1.0953182e-08 1.1936048e-07 -1.5425996e-07 6.7759021e-08 -10.706459 0 Loop time of 4.28118 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7057778701 -10.7064588542 -10.7064588542 Force two-norm initial, final = 0.0942431 2.2967e-08 Force max component initial, final = 0.0921796 4.63723e-09 Final line search alpha, max atom move = 0.5 2.31861e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8042 | 3.8042 | 3.8042 | 0.0 | 88.86 Neigh | 0.095351 | 0.095351 | 0.095351 | 0.0 | 2.23 Comm | 0.067449 | 0.067449 | 0.067449 | 0.0 | 1.58 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 0.03 Other | | 0.3126 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 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 : 32363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32363 -10.713979 -10.713979 -11.331118 1.7882812 0.99461682 -36.776251 -10.713979 0 32400 -10.714732 -10.714732 -0.44895003 0.58146384 -1.5706252 -0.35768875 -10.714732 0 32500 -10.714787 -10.714787 0.040482077 0.014602905 0.026404749 0.080438575 -10.714787 0 32600 -10.714788 -10.714788 0.016605278 0.020758298 0.010052307 0.019005229 -10.714788 0 32700 -10.714788 -10.714788 -0.012605318 -0.019959306 -0.001010467 -0.016846182 -10.714788 0 32800 -10.714788 -10.714788 0.0052422702 0.0019925818 0.0059734617 0.0077607671 -10.714788 0 32900 -10.714788 -10.714788 -0.0012250524 -0.0019140459 -0.002512622 0.0007515109 -10.714788 0 33000 -10.714788 -10.714788 -0.00086402108 9.6375952e-05 -0.00059609213 -0.0020923471 -10.714788 0 33005 -10.714788 -10.714788 0.00024634986 0.00037583399 0.00022074728 0.00014246832 -10.714788 0 Loop time of 3.93245 on 1 procs for 642 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7139787391 -10.714787792 -10.714787792 Force two-norm initial, final = 0.0991723 1.28573e-06 Force max component initial, final = 0.0968411 9.88973e-07 Final line search alpha, max atom move = 1 9.88973e-07 Iterations, force evaluations = 642 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1269 | 3.1269 | 3.1269 | 0.0 | 79.52 Neigh | 0.13878 | 0.13878 | 0.13878 | 0.0 | 3.53 Comm | 0.16339 | 0.16339 | 0.16339 | 0.0 | 4.15 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.021621 | 0.021621 | 0.021621 | 0.0 | 0.55 Other | | 0.4815 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33005 -10.722987 -10.722987 -12.098914 0.96780524 1.6185217 -38.883069 -10.722987 0 33100 -10.723894 -10.723894 0.039662776 0.461057 -0.30212619 -0.039942476 -10.723894 0 33200 -10.723895 -10.723895 0.038804753 0.0071757633 -0.040833078 0.15007157 -10.723895 0 33300 -10.723895 -10.723895 0.031305616 0.19760056 -0.0052946253 -0.09838909 -10.723895 0 33400 -10.723896 -10.723896 0.0040362575 -0.017680807 -0.01947882 0.049268399 -10.723896 0 33500 -10.723896 -10.723896 -0.0029833915 -0.012019908 -0.0078106038 0.010880337 -10.723896 0 33600 -10.723896 -10.723896 -0.00018674665 -0.0002341427 -0.00043328555 0.00010718831 -10.723896 0 33700 -10.723896 -10.723896 -9.6510013e-05 -0.00019769295 -0.00012940226 3.7565172e-05 -10.723896 0 33714 -10.723896 -10.723896 -2.039933e-08 -6.2635526e-06 -7.6441827e-06 1.3846537e-05 -10.723896 0 Loop time of 4.27085 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7229868231 -10.7238955915 -10.7238955915 Force two-norm initial, final = 0.104823 1.39923e-07 Force max component initial, final = 0.102329 3.64428e-08 Final line search alpha, max atom move = 0.5 1.82214e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2702 | 3.2702 | 3.2702 | 0.0 | 76.57 Neigh | 0.054469 | 0.054469 | 0.054469 | 0.0 | 1.28 Comm | 0.21029 | 0.21029 | 0.21029 | 0.0 | 4.92 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0014293 | 0.0014293 | 0.0014293 | 0.0 | 0.03 Other | | 0.7342 | | | 17.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 33714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33714 -10.732474 -10.732474 -12.37764 -0.33338953 2.552723 -39.352254 -10.732474 0 33800 -10.733403 -10.733403 -0.75230304 0.7485611 -0.59959645 -2.4058738 -10.733403 0 33900 -10.733409 -10.733409 -0.0056149261 -0.069313955 0.038074138 0.014395039 -10.733409 0 34000 -10.733409 -10.733409 -0.16611865 -0.14227189 -0.18473423 -0.17134984 -10.733409 0 34100 -10.733409 -10.733409 -0.0003908591 0.00012494862 -0.00099490697 -0.00030261895 -10.733409 0 34186 -10.733409 -10.733409 -0.00032712817 0.0001668766 -0.0013125742 0.00016431305 -10.733409 0 Loop time of 2.87776 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 = -10.7324735461 -10.7334092133 -10.7334092133 Force two-norm initial, final = 0.106202 3.51255e-06 Force max component initial, final = 0.103502 3.45038e-06 Final line search alpha, max atom move = 1 3.45038e-06 Iterations, force evaluations = 472 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.199 | 2.199 | 2.199 | 0.0 | 76.42 Neigh | 0.094185 | 0.094185 | 0.094185 | 0.0 | 3.27 Comm | 0.12013 | 0.12013 | 0.12013 | 0.0 | 4.17 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.03 Other | | 0.4633 | | | 16.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 34186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34186 -10.741874 -10.741874 -11.528962 -1.9067174 4.1208098 -36.800979 -10.741874 0 34200 -10.74256 -10.74256 1.6079221 5.2013383 3.4873618 -3.8649336 -10.74256 0 34300 -10.742713 -10.742713 0.76771619 1.1445382 0.62842966 0.53018074 -10.742713 0 34400 -10.74272 -10.74272 0.13402349 0.01868041 0.17997593 0.20341413 -10.74272 0 34500 -10.742723 -10.742723 0.30188133 0.1662733 0.041639366 0.69773131 -10.742723 0 34600 -10.742727 -10.742727 0.051739532 -0.017766591 0.35757596 -0.18459078 -10.742727 0 34700 -10.742728 -10.742728 0.0085105988 0.030549408 -0.015210614 0.010193003 -10.742728 0 34800 -10.742728 -10.742728 -0.011272053 0.0031532219 -0.023059671 -0.01390971 -10.742728 0 34900 -10.742728 -10.742728 0.0066493058 -0.0049780055 0.007721099 0.017204824 -10.742728 0 35000 -10.742728 -10.742728 0.018669268 0.021560409 0.018776926 0.015670468 -10.742728 0 35100 -10.742728 -10.742728 0.00023034428 0.0011820827 0.0019833761 -0.002474426 -10.742728 0 35200 -10.742728 -10.742728 -0.00043085206 -0.00051431056 -0.00025041181 -0.00052783382 -10.742728 0 35239 -10.742728 -10.742728 0.00019431809 0.00016109078 0.00011765512 0.00030420837 -10.742728 0 Loop time of 6.31639 on 1 procs for 1053 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7418744835 -10.7427278348 -10.7427278348 Force two-norm initial, final = 0.0999261 1.32291e-06 Force max component initial, final = 0.0967363 7.99764e-07 Final line search alpha, max atom move = 1 7.99764e-07 Iterations, force evaluations = 1053 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.127 | 5.127 | 5.127 | 0.0 | 81.17 Neigh | 0.087253 | 0.087253 | 0.087253 | 0.0 | 1.38 Comm | 0.21064 | 0.21064 | 0.21064 | 0.0 | 3.33 Output | 0.041021 | 0.041021 | 0.041021 | 0.0 | 0.65 Modify | 0.0020897 | 0.0020897 | 0.0020897 | 0.0 | 0.03 Other | | 0.8484 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 35239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35239 -10.75038 -10.75038 -10.534998 -4.4254767 5.5724969 -32.752014 -10.75038 0 35300 -10.751016 -10.751016 1.4476276 0.15456242 3.306852 0.88146849 -10.751016 0 35400 -10.751042 -10.751042 -0.083343779 -0.17843142 -0.013140613 -0.058459301 -10.751042 0 35500 -10.751042 -10.751042 -0.017416218 0.05367442 -0.056956676 -0.048966397 -10.751042 0 35600 -10.751042 -10.751042 0.0001949082 0.009109135 -0.0082505556 -0.00027385478 -10.751042 0 35700 -10.751042 -10.751042 -2.8404841e-06 -6.098723e-05 -0.00024579322 0.000298259 -10.751042 0 35800 -10.751042 -10.751042 -2.1336547e-05 -1.7900398e-05 -3.1027069e-05 -1.5082173e-05 -10.751042 0 35844 -10.751042 -10.751042 9.348545e-06 1.492997e-05 1.1974616e-05 1.1410487e-06 -10.751042 0 Loop time of 3.68059 on 1 procs for 605 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7503795805 -10.7510421468 -10.7510421468 Force two-norm initial, final = 0.0902283 5.23049e-08 Force max component initial, final = 0.0860494 3.92068e-08 Final line search alpha, max atom move = 1 3.92068e-08 Iterations, force evaluations = 605 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0542 | 3.0542 | 3.0542 | 0.0 | 82.98 Neigh | 0.11573 | 0.11573 | 0.11573 | 0.0 | 3.14 Comm | 0.12502 | 0.12502 | 0.12502 | 0.0 | 3.40 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.021583 | 0.021583 | 0.021583 | 0.0 | 0.59 Other | | 0.3639 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35844 -10.757098 -10.757098 -7.9170263 -6.6525259 7.8435052 -24.942058 -10.757098 0 35900 -10.757471 -10.757471 0.3922135 -0.048241282 0.78265106 0.44223071 -10.757471 0 36000 -10.757484 -10.757484 -0.16589061 -0.17444434 -0.15189387 -0.17133362 -10.757484 0 36100 -10.757484 -10.757484 -0.025550858 -0.013990411 -0.011338001 -0.051324162 -10.757484 0 36200 -10.757484 -10.757484 0.0056743048 0.006686085 0.0071774426 0.0031593869 -10.757484 0 36300 -10.757484 -10.757484 0.0048531322 0.0060663863 0.0044363437 0.0040566666 -10.757484 0 36400 -10.757484 -10.757484 0.003596267 0.0062415928 0.0065323058 -0.0019850977 -10.757484 0 36500 -10.757484 -10.757484 4.3852874e-05 0.00023326892 0.00097687565 -0.001078586 -10.757484 0 36560 -10.757484 -10.757484 -7.2537258e-07 -1.0109261e-06 -6.5588013e-07 -5.0931152e-07 -10.757484 0 Loop time of 4.27536 on 1 procs for 716 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7570983089 -10.7574837757 -10.7574837757 Force two-norm initial, final = 0.0724893 2.14642e-08 Force max component initial, final = 0.0655021 5.48326e-09 Final line search alpha, max atom move = 0.5 2.74163e-09 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9115 | 3.9115 | 3.9115 | 0.0 | 91.49 Neigh | 0.0094774 | 0.0094774 | 0.0094774 | 0.0 | 0.22 Comm | 0.062771 | 0.062771 | 0.062771 | 0.0 | 1.47 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0014553 | 0.0014553 | 0.0014553 | 0.0 | 0.03 Other | | 0.2899 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 36560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36560 -10.761265 -10.761265 -5.0691998 -9.1530905 9.5184615 -15.57297 -10.761265 0 36600 -10.761406 -10.761406 -0.95970872 -0.73251734 -1.2675798 -0.879029 -10.761406 0 36700 -10.761413 -10.761413 0.41511762 0.58021778 0.39149375 0.27364133 -10.761413 0 36800 -10.761416 -10.761416 0.24613524 0.17961537 0.1775765 0.38121384 -10.761416 0 36900 -10.761417 -10.761417 -0.03611013 -0.37886505 0.087876049 0.18265862 -10.761417 0 37000 -10.761418 -10.761418 0.020843159 0.011990869 0.01442695 0.036111659 -10.761418 0 37100 -10.761418 -10.761418 0.020282672 -0.0072320346 -0.0040695042 0.072149554 -10.761418 0 37200 -10.761418 -10.761418 -0.0023323889 -0.0066985586 -0.010828821 0.010530213 -10.761418 0 37300 -10.761418 -10.761418 -0.00014756606 -0.00019027902 -8.2717806e-05 -0.00016970136 -10.761418 0 37374 -10.761418 -10.761418 -3.6704718e-06 -1.0441256e-05 5.742741e-06 -6.3129009e-06 -10.761418 0 Loop time of 4.83969 on 1 procs for 814 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7612654256 -10.7614181964 -10.7614181964 Force two-norm initial, final = 0.0544566 6.04243e-08 Force max component initial, final = 0.0408854 2.74124e-08 Final line search alpha, max atom move = 0.5 1.37062e-08 Iterations, force evaluations = 814 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.104 | 4.104 | 4.104 | 0.0 | 84.80 Neigh | 0.040166 | 0.040166 | 0.040166 | 0.0 | 0.83 Comm | 0.24581 | 0.24581 | 0.24581 | 0.0 | 5.08 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.022028 | 0.022028 | 0.022028 | 0.0 | 0.46 Other | | 0.4274 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 37374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37374 -10.762627 -10.762627 -1.6751347 -10.887479 10.792651 -4.9305768 -10.762627 0 37400 -10.762651 -10.762651 -0.0076664581 0.10023551 -0.41547327 0.29223838 -10.762651 0 37500 -10.762653 -10.762653 -0.076711785 0.15797158 0.013105833 -0.40121276 -10.762653 0 37600 -10.762654 -10.762654 0.093754295 0.0017048869 0.13496898 0.14458902 -10.762654 0 37700 -10.762654 -10.762654 -0.037217475 -0.043722 -0.022430362 -0.045500063 -10.762654 0 37800 -10.762654 -10.762654 0.01264799 -0.015907983 0.0011557276 0.052696225 -10.762654 0 37900 -10.762654 -10.762654 -0.016121751 0.027695569 -0.024896467 -0.051164356 -10.762654 0 38000 -10.762654 -10.762654 0.00012237498 -0.0002941135 0.0003039632 0.00035727523 -10.762654 0 38078 -10.762654 -10.762654 8.6871536e-06 2.7363921e-06 3.2484926e-06 2.0076576e-05 -10.762654 0 Loop time of 4.15191 on 1 procs for 704 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.762626775 -10.762653719 -10.762653719 Force two-norm initial, final = 0.0424163 1.09483e-07 Force max component initial, final = 0.0285791 5.27014e-08 Final line search alpha, max atom move = 0.5 2.63507e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4801 | 3.4801 | 3.4801 | 0.0 | 83.82 Neigh | 0.0021367 | 0.0021367 | 0.0021367 | 0.0 | 0.05 Comm | 0.18806 | 0.18806 | 0.18806 | 0.0 | 4.53 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.021717 | 0.021717 | 0.021717 | 0.0 | 0.52 Other | | 0.4597 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 38078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38078 -10.762251 -10.762251 0.55959006 0.088746002 -0.040123724 1.6301479 -10.762251 0 38100 -10.762253 -10.762253 0.0040958619 -0.14732734 0.065058546 0.094556383 -10.762253 0 38200 -10.762253 -10.762253 -4.6970375e-05 -0.00065816885 -0.0024822575 0.0029995152 -10.762253 0 38300 -10.762253 -10.762253 -0.00083008121 -0.0017959163 -0.0031543712 0.0024600439 -10.762253 0 38318 -10.762253 -10.762253 -0.00122448 -0.00077109816 -0.0023554079 -0.00054693378 -10.762253 0 Loop time of 1.41223 on 1 procs for 240 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7622514681 -10.7622529826 -10.7622529826 Force two-norm initial, final = 0.00440115 6.76652e-06 Force max component initial, final = 0.00427881 6.18263e-06 Final line search alpha, max atom move = 1 6.18263e-06 Iterations, force evaluations = 240 479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0428 | 1.0428 | 1.0428 | 0.0 | 73.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11044 | 0.11044 | 0.11044 | 0.0 | 7.82 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.041257 | 0.041257 | 0.041257 | 0.0 | 2.92 Other | | 0.2176 | | | 15.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38318 -10.761044 -10.761044 1.5828543 -11.539613 11.421726 4.8664499 -10.761044 0 38400 -10.761068 -10.761068 -0.0044333516 0.0088655189 0.033255701 -0.055421275 -10.761068 0 38500 -10.761068 -10.761068 0.11278155 0.052293731 0.10553347 0.18051746 -10.761068 0 38600 -10.761068 -10.761068 -0.0082338941 0.031556935 -0.036537186 -0.019721432 -10.761068 0 38700 -10.761068 -10.761068 -0.0055550942 0.027294168 -0.073512646 0.029553196 -10.761068 0 38800 -10.761068 -10.761068 0.00091420131 0.00022514184 -0.0067175545 0.0092350166 -10.761068 0 38900 -10.761068 -10.761068 5.4632094e-06 4.2478826e-06 -1.578578e-07 1.2299603e-05 -10.761068 0 39000 -10.761068 -10.761068 2.5635088e-06 5.0972576e-06 7.8876331e-07 1.8045056e-06 -10.761068 0 39024 -10.761068 -10.761068 2.0811741e-10 -4.75506e-09 1.8713159e-09 3.5080963e-09 -10.761068 0 Loop time of 4.1997 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.76104395 -10.7610684658 -10.7610684658 Force two-norm initial, final = 0.0446121 2.38213e-09 Force max component initial, final = 0.0302897 5.10529e-10 Final line search alpha, max atom move = 0.5 2.55265e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6138 | 3.6138 | 3.6138 | 0.0 | 86.05 Neigh | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.03 Comm | 0.12302 | 0.12302 | 0.12302 | 0.0 | 2.93 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0013916 | 0.0013916 | 0.0013916 | 0.0 | 0.03 Other | | 0.4602 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 39024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39024 -10.75827 -10.75827 3.2198561 -12.153022 11.136257 10.676333 -10.75827 0 39100 -10.758343 -10.758343 -0.58104424 -0.78058128 -0.56586819 -0.39668326 -10.758343 0 39200 -10.758344 -10.758344 -0.017523313 -0.040555713 -0.017465985 0.0054517602 -10.758344 0 39300 -10.758345 -10.758345 -0.00089720425 -0.0020006671 0.0011858154 -0.0018767611 -10.758345 0 39400 -10.758345 -10.758345 -4.5680861e-05 -2.1150247e-05 -8.1943734e-05 -3.3948603e-05 -10.758345 0 39425 -10.758345 -10.758345 7.9415191e-06 3.5699645e-05 -2.1939199e-05 1.0064112e-05 -10.758345 0 Loop time of 2.38153 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 = -10.7582695763 -10.7583445108 -10.7583445108 Force two-norm initial, final = 0.0520095 1.17704e-07 Force max component initial, final = 0.0319015 9.37492e-08 Final line search alpha, max atom move = 1 9.37492e-08 Iterations, force evaluations = 401 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9384 | 1.9384 | 1.9384 | 0.0 | 81.39 Neigh | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.04 Comm | 0.11621 | 0.11621 | 0.11621 | 0.0 | 4.88 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.03 Other | | 0.3249 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 39425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39425 -10.754753 -10.754753 4.6932151 -10.335821 10.225242 14.190224 -10.754753 0 39500 -10.754872 -10.754872 -0.045700608 -0.47453241 0.27089916 0.06653143 -10.754872 0 39600 -10.754872 -10.754872 0.061864562 0.063038952 0.083461075 0.039093658 -10.754872 0 39700 -10.754872 -10.754872 0.0096421037 -0.0077838182 -0.0019369494 0.038647079 -10.754872 0 39800 -10.754872 -10.754872 -0.0012239766 0.00049938938 0.00036262993 -0.0045339493 -10.754872 0 39900 -10.754872 -10.754872 0.0051190454 0.0049751356 0.0077114684 0.0026705322 -10.754872 0 40000 -10.754872 -10.754872 -0.00042562873 -0.0026109363 9.321166e-05 0.0012408384 -10.754872 0 40100 -10.754872 -10.754872 -0.00017127301 9.9131251e-05 -4.4683216e-05 -0.00056826707 -10.754872 0 40200 -10.754872 -10.754872 0.00045427623 0.0010762532 -6.5360314e-05 0.00035193584 -10.754872 0 40300 -10.754872 -10.754872 -0.00041601322 -0.00068656587 4.2369208e-05 -0.00060384299 -10.754872 0 40323 -10.754872 -10.754872 -0.00058807095 -0.00026899032 -0.00083242251 -0.00066280003 -10.754872 0 Loop time of 5.35519 on 1 procs for 898 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7547525255 -10.7548721072 -10.7548721072 Force two-norm initial, final = 0.0540856 2.89802e-06 Force max component initial, final = 0.0372529 2.18528e-06 Final line search alpha, max atom move = 1 2.18528e-06 Iterations, force evaluations = 898 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7366 | 4.7366 | 4.7366 | 0.0 | 88.45 Neigh | 0.0054061 | 0.0054061 | 0.0054061 | 0.0 | 0.10 Comm | 0.14658 | 0.14658 | 0.14658 | 0.0 | 2.74 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.01 Modify | 0.0017569 | 0.0017569 | 0.0017569 | 0.0 | 0.03 Other | | 0.4645 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 40323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40323 -10.751176 -10.751176 5.3130724 -8.2839689 8.7864476 15.436739 -10.751176 0 40400 -10.751301 -10.751301 -1.4378578 -1.645545 -0.13160917 -2.5364192 -10.751301 0 40500 -10.751306 -10.751306 -0.096848219 -0.0078672336 -0.0017990848 -0.28087834 -10.751306 0 40600 -10.751306 -10.751306 -0.060366368 0.021638874 -0.063028552 -0.13970943 -10.751306 0 40700 -10.751307 -10.751307 -0.026470214 -0.026564899 0.018100906 -0.070946647 -10.751307 0 40800 -10.751307 -10.751307 -0.003228671 0.0092815555 -0.0090748461 -0.0098927224 -10.751307 0 40900 -10.751307 -10.751307 -3.6786684e-05 9.4127057e-05 -0.00014124096 -6.3246152e-05 -10.751307 0 40931 -10.751307 -10.751307 1.5532092e-06 2.444064e-05 2.263844e-06 -2.2044856e-05 -10.751307 0 Loop time of 3.63066 on 1 procs for 608 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7511762117 -10.7513069285 -10.7513069285 Force two-norm initial, final = 0.0523087 9.82151e-08 Force max component initial, final = 0.0405316 6.4196e-08 Final line search alpha, max atom move = 1 6.4196e-08 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1707 | 3.1707 | 3.1707 | 0.0 | 87.33 Neigh | 0.045168 | 0.045168 | 0.045168 | 0.0 | 1.24 Comm | 0.099239 | 0.099239 | 0.099239 | 0.0 | 2.73 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.03 Other | | 0.3141 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 40931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40931 -10.748015 -10.748015 4.7933208 -6.479195 6.9792378 13.87992 -10.748015 0 41000 -10.748114 -10.748114 0.11906405 -0.5823097 1.1198898 -0.18038794 -10.748114 0 41100 -10.748119 -10.748119 -0.00087916362 0.37010548 -0.55593599 0.18319302 -10.748119 0 41200 -10.74812 -10.74812 0.064951695 0.031641977 0.13541946 0.027793649 -10.74812 0 41300 -10.74812 -10.74812 -0.0076300637 -0.0022520456 0.021782903 -0.042421049 -10.74812 0 41400 -10.74812 -10.74812 0.0058890648 0.0040370889 0.016904166 -0.0032740603 -10.74812 0 41500 -10.74812 -10.74812 0.02027214 0.014492947 0.026292454 0.020031019 -10.74812 0 41600 -10.74812 -10.74812 0.005978966 -0.0048425811 0.00055021469 0.022229264 -10.74812 0 41700 -10.74812 -10.74812 0.00017316929 0.0012020531 0.001426249 -0.0021087942 -10.74812 0 41800 -10.74812 -10.74812 1.7579812e-05 1.1635815e-05 1.4501893e-05 2.6601727e-05 -10.74812 0 41900 -10.74812 -10.74812 5.3480653e-07 1.2781648e-06 -3.3866448e-07 6.6491924e-07 -10.74812 0 41956 -10.74812 -10.74812 -4.4320605e-08 -3.6745897e-08 -3.6388882e-08 -5.9827035e-08 -10.74812 0 Loop time of 6.09538 on 1 procs for 1025 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7480154257 -10.7481201631 -10.7481201631 Force two-norm initial, final = 0.0449959 2.0788e-10 Force max component initial, final = 0.0364504 1.57105e-10 Final line search alpha, max atom move = 1 1.57105e-10 Iterations, force evaluations = 1025 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1855 | 5.1855 | 5.1855 | 0.0 | 85.07 Neigh | 0.044162 | 0.044162 | 0.044162 | 0.0 | 0.72 Comm | 0.17066 | 0.17066 | 0.17066 | 0.0 | 2.80 Output | 0.020745 | 0.020745 | 0.020745 | 0.0 | 0.34 Modify | 0.0020025 | 0.0020025 | 0.0020025 | 0.0 | 0.03 Other | | 0.6723 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 41956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41956 -10.745565 -10.745565 3.7642181 -4.6356888 5.0523109 10.876032 -10.745565 0 42000 -10.745624 -10.745624 -0.60080462 -1.0017825 -0.11060269 -0.69002869 -10.745624 0 42100 -10.74563 -10.74563 0.016963966 0.020836493 -0.00037038569 0.030425791 -10.74563 0 42200 -10.74563 -10.74563 0.018299234 -0.016178253 0.034695101 0.036380854 -10.74563 0 42300 -10.74563 -10.74563 0.0011897294 0.0040753984 -0.003977357 0.0034711468 -10.74563 0 42400 -10.74563 -10.74563 0.002133467 0.00096586671 0.0048089357 0.00062559848 -10.74563 0 42500 -10.74563 -10.74563 0.0012325508 0.00064106985 0.0015714593 0.0014851232 -10.74563 0 42600 -10.74563 -10.74563 8.4393081e-06 4.8750604e-05 -9.6403002e-05 7.2970323e-05 -10.74563 0 42662 -10.74563 -10.74563 -1.2968e-08 2.1691746e-07 -1.8806518e-07 -6.7756272e-08 -10.74563 0 Loop time of 4.22647 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7455650784 -10.7456297097 -10.7456297097 Force two-norm initial, final = 0.034404 2.058e-08 Force max component initial, final = 0.0285666 4.92156e-09 Final line search alpha, max atom move = 0.5 2.46078e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.725 | 3.725 | 3.725 | 0.0 | 88.14 Neigh | 0.0033233 | 0.0033233 | 0.0033233 | 0.0 | 0.08 Comm | 0.12292 | 0.12292 | 0.12292 | 0.0 | 2.91 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0013986 | 0.0013986 | 0.0013986 | 0.0 | 0.03 Other | | 0.3735 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 42662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42662 -10.743997 -10.743997 2.4300034 -2.8266159 3.1076972 7.0089287 -10.743997 0 42700 -10.744021 -10.744021 -0.15486417 0.17770197 -0.41715366 -0.22514082 -10.744021 0 42800 -10.744024 -10.744024 -0.21691309 -0.64975556 -0.1300476 0.12906389 -10.744024 0 42900 -10.744024 -10.744024 -0.017136932 0.011246836 -0.012348198 -0.050309433 -10.744024 0 43000 -10.744024 -10.744024 -0.0056273394 -0.0036836433 0.01388235 -0.027080725 -10.744024 0 43100 -10.744024 -10.744024 0.0038340798 -0.0024361744 0.0056814389 0.0082569748 -10.744024 0 43200 -10.744024 -10.744024 0.00087265024 0.0017918592 0.00040621846 0.00041987304 -10.744024 0 43300 -10.744024 -10.744024 -0.00046925835 -0.00069075076 -0.00014580311 -0.00057122118 -10.744024 0 43376 -10.744024 -10.744024 7.5183542e-05 1.5151662e-05 0.00013903126 7.1367706e-05 -10.744024 0 Loop time of 4.26445 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7439966191 -10.744024191 -10.744024191 Force two-norm initial, final = 0.0218875 5.08415e-07 Force max component initial, final = 0.0184118 3.65245e-07 Final line search alpha, max atom move = 0.5 1.82623e-07 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6315 | 3.6315 | 3.6315 | 0.0 | 85.16 Neigh | 0.023576 | 0.023576 | 0.023576 | 0.0 | 0.55 Comm | 0.16 | 0.16 | 0.16 | 0.0 | 3.75 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.021803 | 0.021803 | 0.021803 | 0.0 | 0.51 Other | | 0.4273 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 43376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43376 -10.743408 -10.743408 1.1306168 -0.83023913 1.1911497 3.0309399 -10.743408 0 43400 -10.743413 -10.743413 0.54027658 0.55538898 0.56608668 0.49935409 -10.743413 0 43500 -10.743413 -10.743413 -0.015314633 0.034453183 -0.027948323 -0.052448758 -10.743413 0 43600 -10.743414 -10.743414 -0.014901665 -0.078399462 0.0074364213 0.026258047 -10.743414 0 43700 -10.743414 -10.743414 0.013255939 0.016297163 0.013562317 0.0099083381 -10.743414 0 43800 -10.743414 -10.743414 0.0023060978 0.003101678 0.0026993438 0.0011172716 -10.743414 0 43900 -10.743414 -10.743414 -0.00117459 0.00022667582 -0.0010826113 -0.0026678345 -10.743414 0 44000 -10.743414 -10.743414 -0.0010735559 -0.0010851189 -0.0019809161 -0.00015463266 -10.743414 0 44082 -10.743414 -10.743414 3.6453802e-08 -1.0791707e-07 1.5444509e-07 6.2833383e-08 -10.743414 0 Loop time of 4.2013 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7434083035 -10.7434135733 -10.7434135733 Force two-norm initial, final = 0.00901896 1.02674e-07 Force max component initial, final = 0.00796271 2.2887e-08 Final line search alpha, max atom move = 0.5 1.14435e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6075 | 3.6075 | 3.6075 | 0.0 | 85.87 Neigh | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.03 Comm | 0.10229 | 0.10229 | 0.10229 | 0.0 | 2.43 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.042312 | 0.042312 | 0.042312 | 0.0 | 1.01 Other | | 0.4478 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 44082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44082 -10.743831 -10.743831 -0.41117285 0.85251591 -0.68470825 -1.4013262 -10.743831 0 44100 -10.743833 -10.743833 0.10668352 0.3899425 -0.073594304 0.0037023578 -10.743833 0 44200 -10.743833 -10.743833 0.00014195129 0.027197415 -0.038658379 0.011886818 -10.743833 0 44300 -10.743833 -10.743833 -0.012553522 0.035838265 0.030260387 -0.10375922 -10.743833 0 44400 -10.743833 -10.743833 0.0043770637 -0.017777133 0.022814083 0.0080942406 -10.743833 0 44500 -10.743833 -10.743833 -0.00034232093 -0.00016824279 -0.0023707511 0.0015120311 -10.743833 0 44600 -10.743833 -10.743833 -0.0022594485 -0.00058440029 0.0010219531 -0.0072158982 -10.743833 0 44603 -10.743833 -10.743833 4.4042297e-05 -0.00038378113 7.4962507e-05 0.00044094551 -10.743833 0 Loop time of 3.08765 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7438311535 -10.7438334887 -10.7438334887 Force two-norm initial, final = 0.00482147 2.01076e-06 Force max component initial, final = 0.00368163 1.15848e-06 Final line search alpha, max atom move = 1 1.15848e-06 Iterations, force evaluations = 521 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5845 | 2.5845 | 2.5845 | 0.0 | 83.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12006 | 0.12006 | 0.12006 | 0.0 | 3.89 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.03 Other | | 0.3819 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 44603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44603 -10.745236 -10.745236 -2.0826127 2.2571757 -2.5214433 -5.9835705 -10.745236 0 44700 -10.745255 -10.745255 -0.28402918 -0.096999436 -0.28694013 -0.46814797 -10.745255 0 44800 -10.745255 -10.745255 -0.1548472 -0.32958913 -0.055968826 -0.078983656 -10.745255 0 44900 -10.745256 -10.745256 -0.0062444607 0.10060419 -0.073809374 -0.045528196 -10.745256 0 45000 -10.745256 -10.745256 -0.0010185631 0.0016961127 0.018125614 -0.022877416 -10.745256 0 45100 -10.745256 -10.745256 -0.00033204599 -0.0011192232 -0.00046506746 0.00058815274 -10.745256 0 45200 -10.745256 -10.745256 -3.2926072e-05 0.00025621394 -0.00017549563 -0.00017949652 -10.745256 0 45264 -10.745256 -10.745256 -1.534673e-06 1.6196194e-07 7.788239e-06 -1.255422e-05 -10.745256 0 Loop time of 3.97816 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 = -10.7452357575 -10.7452558324 -10.7452558324 Force two-norm initial, final = 0.0184026 1.68812e-07 Force max component initial, final = 0.0157201 3.63389e-08 Final line search alpha, max atom move = 1 3.63389e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4442 | 3.4442 | 3.4442 | 0.0 | 86.58 Neigh | 0.041021 | 0.041021 | 0.041021 | 0.0 | 1.03 Comm | 0.080836 | 0.080836 | 0.080836 | 0.0 | 2.03 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.021773 | 0.021773 | 0.021773 | 0.0 | 0.55 Other | | 0.3901 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45264 -10.747542 -10.747542 -3.385407 3.9256671 -4.3254501 -9.7564379 -10.747542 0 45300 -10.747593 -10.747593 -0.47292301 -0.18587584 -0.73276317 -0.50013003 -10.747593 0 45400 -10.747595 -10.747595 -0.37993065 -0.30212993 -0.51933483 -0.3183272 -10.747595 0 45500 -10.747596 -10.747596 -0.058357331 -0.17919119 0.018073536 -0.013954342 -10.747596 0 45600 -10.747596 -10.747596 -0.021720617 -0.050173171 0.0090568528 -0.024045533 -10.747596 0 45700 -10.747596 -10.747596 -0.010502635 0.0063771353 0.0033519212 -0.04123696 -10.747596 0 45800 -10.747596 -10.747596 -0.0010232769 -0.00061407926 -0.0012276544 -0.0012280971 -10.747596 0 45900 -10.747596 -10.747596 -0.00049874469 -0.00077692231 -0.00036161033 -0.00035770144 -10.747596 0 45976 -10.747596 -10.747596 1.1110134e-05 8.6976909e-06 1.3139671e-05 1.1493039e-05 -10.747596 0 Loop time of 4.27157 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7475422779 -10.7475957076 -10.7475957076 Force two-norm initial, final = 0.0304221 2.01418e-07 Force max component initial, final = 0.0256302 4.74267e-08 Final line search alpha, max atom move = 0.5 2.37134e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5809 | 3.5809 | 3.5809 | 0.0 | 83.83 Neigh | 0.023632 | 0.023632 | 0.023632 | 0.0 | 0.55 Comm | 0.15589 | 0.15589 | 0.15589 | 0.0 | 3.65 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.001442 | 0.001442 | 0.001442 | 0.0 | 0.03 Other | | 0.5094 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 45976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45976 -10.750601 -10.750601 -4.4171807 5.5958884 -6.0865075 -12.760923 -10.750601 0 46000 -10.750684 -10.750684 0.11176711 -1.2993562 -0.25137046 1.886028 -10.750684 0 46100 -10.750694 -10.750694 -0.066217805 -0.20420823 -0.039930875 0.045485688 -10.750694 0 46200 -10.750694 -10.750694 0.024895112 0.067185557 0.012611333 -0.0051115551 -10.750694 0 46300 -10.750694 -10.750694 -0.015882897 -0.016690321 -0.023437508 -0.0075208612 -10.750694 0 46359 -10.750694 -10.750694 0.00063607009 0.00037102458 0.0002574507 0.001279735 -10.750694 0 Loop time of 2.31245 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 = -10.7506013417 -10.7506940601 -10.7506940601 Force two-norm initial, final = 0.0406488 5.00779e-06 Force max component initial, final = 0.0335188 3.36161e-06 Final line search alpha, max atom move = 1 3.36161e-06 Iterations, force evaluations = 383 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0569 | 2.0569 | 2.0569 | 0.0 | 88.95 Neigh | 0.01971 | 0.01971 | 0.01971 | 0.0 | 0.85 Comm | 0.07506 | 0.07506 | 0.07506 | 0.0 | 3.25 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.03 Other | | 0.1599 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46359 -10.754151 -10.754151 -5.0260197 7.2519629 -7.7662904 -14.563732 -10.754151 0 46400 -10.754269 -10.754269 0.0088153208 -0.051804318 0.061624098 0.016626182 -10.754269 0 46500 -10.754274 -10.754274 -0.032867681 -0.0035367549 -0.090233496 -0.0048327905 -10.754274 0 46600 -10.754274 -10.754274 0.06560523 0.082119632 0.047252827 0.067443233 -10.754274 0 46700 -10.754274 -10.754274 -0.012892327 -0.019835258 0.0053178995 -0.024159622 -10.754274 0 46800 -10.754274 -10.754274 0.0031250832 0.0065632276 0.0073241558 -0.0045121338 -10.754274 0 46900 -10.754274 -10.754274 -0.00037342753 -0.0034678445 -0.0013928409 0.0037404028 -10.754274 0 47000 -10.754274 -10.754274 -4.3874011e-05 1.3685447e-06 0.00012991502 -0.0002629056 -10.754274 0 47058 -10.754274 -10.754274 -5.5085746e-06 -7.5563224e-06 8.2541125e-06 -1.7223514e-05 -10.754274 0 Loop time of 4.19946 on 1 procs for 699 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7541507485 -10.7542736751 -10.7542736751 Force two-norm initial, final = 0.0481356 6.72333e-08 Force max component initial, final = 0.0382481 4.52361e-08 Final line search alpha, max atom move = 1 4.52361e-08 Iterations, force evaluations = 699 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5084 | 3.5084 | 3.5084 | 0.0 | 83.54 Neigh | 0.046194 | 0.046194 | 0.046194 | 0.0 | 1.10 Comm | 0.18004 | 0.18004 | 0.18004 | 0.0 | 4.29 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.021811 | 0.021811 | 0.021811 | 0.0 | 0.52 Other | | 0.4428 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 47058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47058 -10.757769 -10.757769 -5.0188835 8.8296251 -9.2813361 -14.60494 -10.757769 0 47100 -10.75789 -10.75789 -0.48364572 1.1083784 -0.44019123 -2.1191244 -10.75789 0 47200 -10.757895 -10.757895 -0.087763677 -0.15194618 -0.37328157 0.26193673 -10.757895 0 47300 -10.757895 -10.757895 0.12868641 0.20291501 0.13128361 0.051860605 -10.757895 0 47400 -10.757896 -10.757896 0.0026052059 -0.045832616 -0.072866952 0.12651519 -10.757896 0 47500 -10.757896 -10.757896 -0.0066196266 0.0089360828 -0.0071189345 -0.021676028 -10.757896 0 47600 -10.757896 -10.757896 -0.023185352 -0.04400742 -0.012441307 -0.01310733 -10.757896 0 47700 -10.757896 -10.757896 -0.0043266951 -0.0032193441 -0.0085616477 -0.0011990935 -10.757896 0 47800 -10.757896 -10.757896 0.014420889 0.013677335 0.020909892 0.0086754396 -10.757896 0 47900 -10.757896 -10.757896 0.00075325274 0.0029222956 0.0014295968 -0.0020921341 -10.757896 0 48000 -10.757896 -10.757896 -8.3949879e-06 1.6581671e-06 -5.5680178e-06 -2.1275113e-05 -10.757896 0 48090 -10.757896 -10.757896 -2.6878528e-07 -1.6469532e-07 1.8108968e-07 -8.2275018e-07 -10.757896 0 Loop time of 6.18644 on 1 procs for 1032 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7577691734 -10.7578958073 -10.7578958073 Force two-norm initial, final = 0.0517594 2.32508e-09 Force max component initial, final = 0.0383494 2.16051e-09 Final line search alpha, max atom move = 1 2.16051e-09 Iterations, force evaluations = 1032 2063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3346 | 5.3346 | 5.3346 | 0.0 | 86.23 Neigh | 0.023656 | 0.023656 | 0.023656 | 0.0 | 0.38 Comm | 0.204 | 0.204 | 0.204 | 0.0 | 3.30 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.01 Modify | 0.042841 | 0.042841 | 0.042841 | 0.0 | 0.69 Other | | 0.5809 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 48090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48090 -10.760848 -10.760848 -3.9781961 10.663194 -10.457761 -12.140022 -10.760848 0 48100 -10.760918 -10.760918 -4.0216644 -9.4079198 0.54855613 -3.2056296 -10.760918 0 48200 -10.76094 -10.76094 -0.00015506155 0.059265876 -0.00053608442 -0.059194977 -10.76094 0 48300 -10.76094 -10.76094 -0.0023156649 0.0063539577 -0.0036673219 -0.0096336307 -10.76094 0 48400 -10.76094 -10.76094 -0.0012473304 0.0036541135 -0.012493123 0.0050970182 -10.76094 0 48500 -10.760941 -10.760941 -0.015364155 -0.0074047505 -0.014169195 -0.024518519 -10.760941 0 48600 -10.760941 -10.760941 0.0014892827 0.0014363809 0.0047846402 -0.001753173 -10.760941 0 48700 -10.760941 -10.760941 1.2127217e-05 2.2948578e-05 2.1986844e-05 -8.5537725e-06 -10.760941 0 48800 -10.760941 -10.760941 2.8255597e-07 5.4489973e-07 6.5821559e-07 -3.554474e-07 -10.760941 0 48809 -10.760941 -10.760941 6.7765986e-07 -1.1851434e-07 -7.7270382e-08 2.2287643e-06 -10.760941 0 Loop time of 4.31807 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7608480928 -10.7609405025 -10.7609405025 Force two-norm initial, final = 0.0510644 8.17342e-09 Force max component initial, final = 0.0318714 5.85163e-09 Final line search alpha, max atom move = 0.5 2.92581e-09 Iterations, force evaluations = 719 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7391 | 3.7391 | 3.7391 | 0.0 | 86.59 Neigh | 0.024695 | 0.024695 | 0.024695 | 0.0 | 0.57 Comm | 0.16054 | 0.16054 | 0.16054 | 0.0 | 3.72 Output | 0.020647 | 0.020647 | 0.020647 | 0.0 | 0.48 Modify | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 0.03 Other | | 0.3716 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 48809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48809 -10.762615 -10.762615 -2.1377826 11.496213 -11.158425 -6.7511361 -10.762615 0 48900 -10.762651 -10.762651 -0.23877332 -0.11866961 -0.38668321 -0.21096714 -10.762651 0 49000 -10.762651 -10.762651 0.12224913 0.096006637 0.044031061 0.2267097 -10.762651 0 49100 -10.762651 -10.762651 -0.020681628 -0.021327877 0.019426977 -0.060143983 -10.762651 0 49200 -10.762652 -10.762652 0.010260358 0.0063528166 0.01147498 0.012953278 -10.762652 0 49300 -10.762652 -10.762652 -0.026256926 -0.0013765831 -0.030339043 -0.047055153 -10.762652 0 49400 -10.762652 -10.762652 0.00039542734 0.00026268536 0.00035181655 0.00057178011 -10.762652 0 49500 -10.762652 -10.762652 -2.6966682e-05 -2.9763622e-05 -1.8784408e-05 -3.2352017e-05 -10.762652 0 49515 -10.762652 -10.762652 -6.8932021e-09 -4.9463677e-08 7.9577255e-08 -5.0793184e-08 -10.762652 0 Loop time of 4.26747 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.762614751 -10.7626515403 -10.7626515403 Force two-norm initial, final = 0.0458348 2.60616e-08 Force max component initial, final = 0.0301771 5.59758e-09 Final line search alpha, max atom move = 0.5 2.79879e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5477 | 3.5477 | 3.5477 | 0.0 | 83.13 Neigh | 0.024696 | 0.024696 | 0.024696 | 0.0 | 0.58 Comm | 0.1436 | 0.1436 | 0.1436 | 0.0 | 3.37 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0014136 | 0.0014136 | 0.0014136 | 0.0 | 0.03 Other | | 0.5499 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49515 -10.762208 -10.762208 0.61839779 11.228741 -11.16774 1.7941924 -10.762208 0 49600 -10.762222 -10.762222 0.0038087094 -0.027233445 -0.025679315 0.064338889 -10.762222 0 49700 -10.762223 -10.762223 -0.057949968 -0.23843587 -0.014521667 0.079107636 -10.762223 0 49800 -10.762223 -10.762223 -0.027373243 -0.027348143 -0.056753741 0.0019821559 -10.762223 0 49900 -10.762223 -10.762223 -0.00061917379 -0.00066246113 -0.00096205755 -0.00023300268 -10.762223 0 50000 -10.762223 -10.762223 -3.0147895e-05 -0.00035432291 -0.0002621056 0.00052598483 -10.762223 0 50096 -10.762223 -10.762223 -4.3502668e-06 -1.5703683e-05 -2.0980727e-05 2.3633609e-05 -10.762223 0 Loop time of 3.48969 on 1 procs for 581 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7622080592 -10.762222748 -10.762222748 Force two-norm initial, final = 0.0418852 1.02159e-07 Force max component initial, final = 0.0294729 6.20323e-08 Final line search alpha, max atom move = 1 6.20323e-08 Iterations, force evaluations = 581 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0694 | 3.0694 | 3.0694 | 0.0 | 87.96 Neigh | 0.021497 | 0.021497 | 0.021497 | 0.0 | 0.62 Comm | 0.11831 | 0.11831 | 0.11831 | 0.0 | 3.39 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.03 Other | | 0.2792 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 50096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50096 -10.759042 -10.759042 4.1854652 10.259993 -10.619587 12.91599 -10.759042 0 50100 -10.759104 -10.759104 -13.794615 -17.444316 -18.135456 -5.8040737 -10.759104 0 50200 -10.759145 -10.759145 0.16241965 0.13640383 0.29725596 0.053599152 -10.759145 0 50300 -10.759145 -10.759145 -0.023656957 -0.045651713 -0.044286515 0.018967358 -10.759145 0 50400 -10.759145 -10.759145 -0.0021304262 0.025234865 0.020428991 -0.052055135 -10.759145 0 50500 -10.759145 -10.759145 -0.00018381926 0.0025751707 -0.0064421871 0.0033155587 -10.759145 0 50600 -10.759145 -10.759145 8.9050602e-06 1.1203038e-05 7.6387722e-06 7.8733705e-06 -10.759145 0 50700 -10.759145 -10.759145 7.8088702e-07 2.2793469e-06 -2.9074525e-07 3.5405936e-07 -10.759145 0 50800 -10.759145 -10.759145 -3.8654841e-08 5.7826285e-07 2.2353604e-06 -2.9295878e-06 -10.759145 0 50802 -10.759145 -10.759145 -1.8857962e-09 -2.5124032e-09 -5.9094887e-09 2.7645034e-09 -10.759145 0 Loop time of 4.24683 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.759042326 -10.7591451605 -10.7591451605 Force two-norm initial, final = 0.0521339 9.8819e-10 Force max component initial, final = 0.0339022 2.30432e-10 Final line search alpha, max atom move = 0.5 1.15216e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7019 | 3.7019 | 3.7019 | 0.0 | 87.17 Neigh | 0.02173 | 0.02173 | 0.02173 | 0.0 | 0.51 Comm | 0.14368 | 0.14368 | 0.14368 | 0.0 | 3.38 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0014343 | 0.0014343 | 0.0014343 | 0.0 | 0.03 Other | | 0.3779 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 50802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50802 -10.753084 -10.753084 8.2603364 8.6667025 -8.9642183 25.078525 -10.753084 0 50900 -10.75342 -10.75342 0.056151562 0.10711216 -0.048666614 0.11000914 -10.75342 0 51000 -10.753421 -10.753421 0.00965001 0.14008437 -0.15084875 0.039714407 -10.753421 0 51100 -10.753421 -10.753421 -0.0060173256 0.020805485 0.0063072806 -0.045164742 -10.753421 0 51200 -10.753421 -10.753421 0.0070914893 0.02649399 -0.014470068 0.0092505456 -10.753421 0 51300 -10.753421 -10.753421 0.00049475016 0.0018365845 0.0028516835 -0.0032040174 -10.753421 0 51400 -10.753421 -10.753421 0.0001293465 -0.00025492094 -0.00054187896 0.0011848394 -10.753421 0 51500 -10.753421 -10.753421 7.2818391e-05 0.00031363361 0.00045971608 -0.00055489452 -10.753421 0 51530 -10.753421 -10.753421 0.00043572034 0.00035016611 0.00058056609 0.00037642881 -10.753421 0 Loop time of 4.38969 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7530844775 -10.7534210301 -10.7534210301 Force two-norm initial, final = 0.0751067 2.04011e-06 Force max component initial, final = 0.0658355 1.52482e-06 Final line search alpha, max atom move = 1 1.52482e-06 Iterations, force evaluations = 728 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5413 | 3.5413 | 3.5413 | 0.0 | 80.67 Neigh | 0.069079 | 0.069079 | 0.069079 | 0.0 | 1.57 Comm | 0.19763 | 0.19763 | 0.19763 | 0.0 | 4.50 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0014117 | 0.0014117 | 0.0014117 | 0.0 | 0.03 Other | | 0.58 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51530 -10.744934 -10.744934 11.483259 6.1888553 -7.5466313 35.807553 -10.744934 0 51600 -10.745576 -10.745576 -0.30274004 -0.42493994 -0.21729192 -0.26598827 -10.745576 0 51700 -10.745579 -10.745579 -0.06347777 0.099655379 -0.0461316 -0.24395709 -10.745579 0 51800 -10.74558 -10.74558 0.14524547 0.036155915 0.033875963 0.36570454 -10.74558 0 51900 -10.745581 -10.745581 -0.099902967 -0.076258024 -0.13460191 -0.088848967 -10.745581 0 52000 -10.745581 -10.745581 -0.0030692924 -0.014527895 0.0025243632 0.0027956548 -10.745581 0 52100 -10.745581 -10.745581 -2.7854597e-05 -9.6206312e-05 -0.00030833961 0.00032098213 -10.745581 0 52190 -10.745581 -10.745581 7.1392149e-05 6.4223663e-05 7.150143e-05 7.8451354e-05 -10.745581 0 Loop time of 4.02698 on 1 procs for 660 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7449341753 -10.7455810145 -10.7455810145 Force two-norm initial, final = 0.0998136 3.68409e-07 Force max component initial, final = 0.0940264 2.05973e-07 Final line search alpha, max atom move = 1 2.05973e-07 Iterations, force evaluations = 660 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4331 | 3.4331 | 3.4331 | 0.0 | 85.25 Neigh | 0.072592 | 0.072592 | 0.072592 | 0.0 | 1.80 Comm | 0.14657 | 0.14657 | 0.14657 | 0.0 | 3.64 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.001322 | 0.001322 | 0.001322 | 0.0 | 0.03 Other | | 0.3732 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52190 -10.735546 -10.735546 13.914207 3.6404505 -5.4681696 43.570341 -10.735546 0 52200 -10.736282 -10.736282 -2.48276 -4.3215739 -1.3320617 -1.7946444 -10.736282 0 52300 -10.736454 -10.736454 -0.37215732 -0.22204242 -1.1374439 0.24301433 -10.736454 0 52400 -10.736461 -10.736461 0.022166096 0.41281267 -0.33861606 -0.0076983278 -10.736461 0 52500 -10.736462 -10.736462 0.038498842 0.041252105 -0.030134047 0.10437847 -10.736462 0 52600 -10.736462 -10.736462 -0.0074092737 -0.055994667 0.048453857 -0.014687011 -10.736462 0 52700 -10.736462 -10.736462 -0.0073677891 0.00042131792 0.005936007 -0.028460692 -10.736462 0 52800 -10.736462 -10.736462 -0.00011207045 -0.00080137618 -0.0060389137 0.0065040785 -10.736462 0 52900 -10.736462 -10.736462 0.028599479 0.09999588 0.016878968 -0.03107641 -10.736462 0 53000 -10.736462 -10.736462 0.0010533517 0.0017657423 0.00041622199 0.00097809093 -10.736462 0 53100 -10.736462 -10.736462 -0.00032695011 -0.00045738683 -0.0012418093 0.00071834582 -10.736462 0 53200 -10.736462 -10.736462 9.6721404e-06 -3.1823976e-06 6.5087728e-06 2.5690046e-05 -10.736462 0 53275 -10.736462 -10.736462 6.6807783e-08 7.7115887e-08 7.6526401e-08 4.678106e-08 -10.736462 0 Loop time of 6.57709 on 1 procs for 1085 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7355463381 -10.736461776 -10.736461776 Force two-norm initial, final = 0.118597 3.35638e-10 Force max component initial, final = 0.114456 2.02696e-10 Final line search alpha, max atom move = 1 2.02696e-10 Iterations, force evaluations = 1085 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4715 | 5.4715 | 5.4715 | 0.0 | 83.19 Neigh | 0.11072 | 0.11072 | 0.11072 | 0.0 | 1.68 Comm | 0.19837 | 0.19837 | 0.19837 | 0.0 | 3.02 Output | 0.020846 | 0.020846 | 0.020846 | 0.0 | 0.32 Modify | 0.022556 | 0.022556 | 0.022556 | 0.0 | 0.34 Other | | 0.7531 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 53275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53275 -10.725862 -10.725862 15.076882 1.2538986 -3.5632609 47.540008 -10.725862 0 53300 -10.726809 -10.726809 4.4545899 -2.2349084 2.5688162 13.029862 -10.726809 0 53400 -10.726917 -10.726917 -0.1033708 -0.13581261 0.006793629 -0.18109342 -10.726917 0 53500 -10.726918 -10.726918 -0.053142177 0.011231505 -0.11992068 -0.050737352 -10.726918 0 53600 -10.726918 -10.726918 -0.0096918079 -0.026830329 0.0036597175 -0.0059048122 -10.726918 0 53700 -10.726918 -10.726918 -0.027162731 -0.038691783 -0.013842729 -0.028953681 -10.726918 0 53800 -10.726918 -10.726918 0.000434193 0.00038623805 0.00058939028 0.00032695069 -10.726918 0 53900 -10.726918 -10.726918 -1.2447028e-05 -1.1599689e-05 -2.9134389e-05 3.3929934e-06 -10.726918 0 53985 -10.726918 -10.726918 9.4782828e-10 8.8930905e-09 4.2539483e-08 -4.8589088e-08 -10.726918 0 Loop time of 4.36672 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7258616504 -10.7269184561 -10.7269184561 Force two-norm initial, final = 0.12837 1.9185e-10 Force max component initial, final = 0.124945 1.27687e-10 Final line search alpha, max atom move = 0.5 6.38435e-11 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6796 | 3.6796 | 3.6796 | 0.0 | 84.26 Neigh | 0.092525 | 0.092525 | 0.092525 | 0.0 | 2.12 Comm | 0.12857 | 0.12857 | 0.12857 | 0.0 | 2.94 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.017689 | 0.017689 | 0.017689 | 0.0 | 0.41 Other | | 0.4481 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 53985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53985 -10.716567 -10.716567 15.136165 -0.5792151 -2.0529237 48.040633 -10.716567 0 54000 -10.717466 -10.717466 5.8465595 10.005588 3.1361633 4.3979276 -10.717466 0 54100 -10.717612 -10.717612 -0.020285553 0.14232003 0.063995906 -0.26717259 -10.717612 0 54200 -10.717625 -10.717625 0.065421594 0.061168225 0.075010929 0.060085627 -10.717625 0 54300 -10.717625 -10.717625 -0.050444222 -0.035614297 -0.025096916 -0.090621454 -10.717625 0 54400 -10.717625 -10.717625 -0.014596205 -0.035232276 0.020776177 -0.029332517 -10.717625 0 54500 -10.717625 -10.717625 -0.01257133 -0.018076414 -0.012269068 -0.0073685074 -10.717625 0 54600 -10.717625 -10.717625 0.00021407927 0.00066944135 6.4084448e-05 -9.1288e-05 -10.717625 0 54651 -10.717625 -10.717625 -1.9633303e-05 1.6357283e-05 -0.00012771407 5.2456878e-05 -10.717625 0 Loop time of 4.10595 on 1 procs for 666 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7165667654 -10.7176251656 -10.7176251656 Force two-norm initial, final = 0.129423 4.93753e-07 Force max component initial, final = 0.126332 3.36028e-07 Final line search alpha, max atom move = 1 3.36028e-07 Iterations, force evaluations = 666 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.567 | 3.567 | 3.567 | 0.0 | 86.87 Neigh | 0.093396 | 0.093396 | 0.093396 | 0.0 | 2.27 Comm | 0.11844 | 0.11844 | 0.11844 | 0.0 | 2.88 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.017661 | 0.017661 | 0.017661 | 0.0 | 0.43 Other | | 0.3092 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54651 -10.708068 -10.708068 14.195085 -1.8018304 -1.4164 45.803486 -10.708068 0 54700 -10.708986 -10.708986 0.59359945 0.76567855 0.47439374 0.54072606 -10.708986 0 54800 -10.709021 -10.709021 -0.0099031859 0.17991723 -0.13904541 -0.070581381 -10.709021 0 54900 -10.709022 -10.709022 0.01126335 0.20316895 -0.12247317 -0.046905732 -10.709022 0 55000 -10.709022 -10.709022 -0.0020486069 0.01168447 -0.0009771541 -0.016853136 -10.709022 0 55100 -10.709022 -10.709022 0.00092099078 0.00038792468 -0.00059613232 0.00297118 -10.709022 0 55200 -10.709022 -10.709022 -4.4325403e-06 4.8476223e-06 -1.7858427e-05 -2.8681619e-07 -10.709022 0 55300 -10.709022 -10.709022 -2.6968011e-08 -1.0344092e-07 -7.8529365e-08 1.0106625e-07 -10.709022 0 55367 -10.709022 -10.709022 1.0352942e-10 5.7358913e-10 4.0149038e-10 -6.6449126e-10 -10.709022 0 Loop time of 4.3836 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7080680294 -10.7090216335 -10.7090216335 Force two-norm initial, final = 0.123407 1.56139e-11 Force max component initial, final = 0.120521 3.38361e-12 Final line search alpha, max atom move = 0.5 1.69181e-12 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5731 | 3.5731 | 3.5731 | 0.0 | 81.51 Neigh | 0.072463 | 0.072463 | 0.072463 | 0.0 | 1.65 Comm | 0.26721 | 0.26721 | 0.26721 | 0.0 | 6.10 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.03 Other | | 0.4692 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 55367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55367 -10.700552 -10.700552 12.664449 -2.7229296 -1.0826675 41.798944 -10.700552 0 55400 -10.701286 -10.701286 0.36970936 3.5144317 0.21977935 -2.625083 -10.701286 0 55500 -10.701346 -10.701346 -0.010385907 -0.021064444 0.0044682943 -0.014561572 -10.701346 0 55600 -10.701346 -10.701346 -0.010423578 0.0027723815 -0.011730078 -0.022313039 -10.701346 0 55700 -10.701346 -10.701346 -0.012031252 -0.031890826 0.0076327249 -0.011835654 -10.701346 0 55800 -10.701346 -10.701346 0.00035268975 0.00090183819 0.0010955159 -0.00093928488 -10.701346 0 55900 -10.701346 -10.701346 -0.00026509682 -0.0004892853 -0.00055170209 0.00024569692 -10.701346 0 56000 -10.701346 -10.701346 7.3686113e-05 0.00017574156 0.00016111909 -0.00011580231 -10.701346 0 56080 -10.701346 -10.701346 6.348431e-08 4.8711249e-07 5.3238221e-07 -8.2904176e-07 -10.701346 0 Loop time of 4.33936 on 1 procs for 713 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7005520783 -10.7013458029 -10.7013458029 Force two-norm initial, final = 0.112735 5.55324e-09 Force max component initial, final = 0.110049 2.18265e-09 Final line search alpha, max atom move = 0.5 1.09133e-09 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7154 | 3.7154 | 3.7154 | 0.0 | 85.62 Neigh | 0.049642 | 0.049642 | 0.049642 | 0.0 | 1.14 Comm | 0.10781 | 0.10781 | 0.10781 | 0.0 | 2.48 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.04229 | 0.04229 | 0.04229 | 0.0 | 0.97 Other | | 0.424 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 56080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56080 -10.694087 -10.694087 11.067519 -3.0026499 -0.72262283 36.927829 -10.694087 0 56100 -10.694651 -10.694651 2.4582501 0.99866672 3.4458138 2.9302699 -10.694651 0 56200 -10.694713 -10.694713 -0.0059724681 0.10278822 0.064603569 -0.18530919 -10.694713 0 56300 -10.694714 -10.694714 -0.010450999 -0.031179429 -0.024583974 0.024410404 -10.694714 0 56400 -10.694714 -10.694714 -0.0096704458 -0.037196321 -0.0083414121 0.016526396 -10.694714 0 56500 -10.694714 -10.694714 4.1662247e-05 -0.00038074048 -0.00011463611 0.00062036333 -10.694714 0 56600 -10.694714 -10.694714 -6.5274445e-06 -7.7347094e-06 1.9022234e-06 -1.3749847e-05 -10.694714 0 56700 -10.694714 -10.694714 1.0041596e-06 1.591366e-06 2.8101063e-07 1.1401022e-06 -10.694714 0 56765 -10.694714 -10.694714 -9.3863107e-09 -3.2877752e-08 -3.5762361e-09 8.2950558e-09 -10.694714 0 Loop time of 4.19214 on 1 procs for 685 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6940870284 -10.6947137001 -10.6947137001 Force two-norm initial, final = 0.0996885 9.80401e-11 Force max component initial, final = 0.0972785 8.66613e-11 Final line search alpha, max atom move = 1 8.66613e-11 Iterations, force evaluations = 685 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6098 | 3.6098 | 3.6098 | 0.0 | 86.11 Neigh | 0.073216 | 0.073216 | 0.073216 | 0.0 | 1.75 Comm | 0.16411 | 0.16411 | 0.16411 | 0.0 | 3.91 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 0.03 Other | | 0.3435 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 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 : 56765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56765 -10.688691 -10.688691 9.745436 -2.5146718 -0.24324649 31.994226 -10.688691 0 56800 -10.689132 -10.689132 1.178662 1.0944067 0.94109131 1.5004879 -10.689132 0 56900 -10.689163 -10.689163 -0.06067722 -0.10045297 -0.12982618 0.048247497 -10.689163 0 57000 -10.689163 -10.689163 -0.016839757 -0.033245253 -0.018164888 0.00089086835 -10.689163 0 57100 -10.689163 -10.689163 -0.014034566 -0.069380219 0.0012070161 0.026069504 -10.689163 0 57200 -10.689163 -10.689163 0.020576079 0.050921995 0.0060965713 0.0047096718 -10.689163 0 57300 -10.689163 -10.689163 -0.0031956238 -0.00899075 -0.013266012 0.01266989 -10.689163 0 57400 -10.689163 -10.689163 -0.00074459401 -0.0018989727 0.0028271963 -0.0031620056 -10.689163 0 57500 -10.689163 -10.689163 -3.6820556e-05 6.8687355e-05 -0.00018707155 7.9225245e-06 -10.689163 0 57539 -10.689163 -10.689163 -0.00068321188 -0.00030658933 -0.0012258686 -0.0005171777 -10.689163 0 Loop time of 4.72184 on 1 procs for 774 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6886913633 -10.6891630593 -10.6891630593 Force two-norm initial, final = 0.086312 3.60546e-06 Force max component initial, final = 0.0843258 3.2323e-06 Final line search alpha, max atom move = 1 3.2323e-06 Iterations, force evaluations = 774 1545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0085 | 4.0085 | 4.0085 | 0.0 | 84.89 Neigh | 0.048649 | 0.048649 | 0.048649 | 0.0 | 1.03 Comm | 0.10995 | 0.10995 | 0.10995 | 0.0 | 2.33 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.042329 | 0.042329 | 0.042329 | 0.0 | 0.90 Other | | 0.5121 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 57539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57539 -10.684331 -10.684331 7.8995138 -2.473592 0.10391587 26.068218 -10.684331 0 57600 -10.684632 -10.684632 0.071600677 -0.81245995 0.69110239 0.33615959 -10.684632 0 57700 -10.684643 -10.684643 0.65001723 1.3651158 0.489796 0.095139924 -10.684643 0 57800 -10.684646 -10.684646 0.18626673 -0.036828375 0.32390649 0.27172206 -10.684646 0 57900 -10.684649 -10.684649 0.15726411 0.36083817 -0.34569943 0.45665359 -10.684649 0 58000 -10.684649 -10.684649 0.030834252 0.03808859 0.017719052 0.036695115 -10.684649 0 58100 -10.684649 -10.684649 -0.00018954999 -0.00035305629 -0.0001498384 -6.5755271e-05 -10.684649 0 58200 -10.684649 -10.684649 1.0204587e-06 5.6775082e-06 -1.4475389e-07 -2.4713782e-06 -10.684649 0 58245 -10.684649 -10.684649 -4.1967052e-10 -5.9978785e-09 -3.6435454e-09 8.3824123e-09 -10.684649 0 Loop time of 4.29385 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6843305469 -10.6846494188 -10.6846494188 Force two-norm initial, final = 0.0704548 3.92031e-10 Force max component initial, final = 0.0687392 8.67559e-11 Final line search alpha, max atom move = 0.5 4.3378e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5506 | 3.5506 | 3.5506 | 0.0 | 82.69 Neigh | 0.047349 | 0.047349 | 0.047349 | 0.0 | 1.10 Comm | 0.20528 | 0.20528 | 0.20528 | 0.0 | 4.78 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.042199 | 0.042199 | 0.042199 | 0.0 | 0.98 Other | | 0.4482 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 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 : 58245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58245 -10.680895 -10.680895 6.0433215 -2.2659091 0.12157836 20.274295 -10.680895 0 58300 -10.681086 -10.681086 -0.1432592 0.24476369 -0.008037227 -0.66650408 -10.681086 0 58400 -10.681094 -10.681094 -0.028774233 -0.22788023 0.48537479 -0.34381726 -10.681094 0 58500 -10.681096 -10.681096 0.13753485 0.084292474 0.33836564 -0.010053581 -10.681096 0 58600 -10.681096 -10.681096 0.0011928575 -0.013394943 0.013456008 0.0035175078 -10.681096 0 58700 -10.681097 -10.681097 -0.004344392 0.0030629612 -0.039012447 0.02291631 -10.681097 0 58800 -10.681097 -10.681097 0.0080992265 0.0076166582 0.010287064 0.0063939577 -10.681097 0 58883 -10.681097 -10.681097 0.00011107951 0.00014067586 0.00012135084 7.121182e-05 -10.681097 0 Loop time of 3.85289 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6808954865 -10.681096874 -10.681096874 Force two-norm initial, final = 0.0549191 5.3646e-07 Force max component initial, final = 0.0534818 3.71218e-07 Final line search alpha, max atom move = 1 3.71218e-07 Iterations, force evaluations = 638 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3308 | 3.3308 | 3.3308 | 0.0 | 86.45 Neigh | 0.025855 | 0.025855 | 0.025855 | 0.0 | 0.67 Comm | 0.16148 | 0.16148 | 0.16148 | 0.0 | 4.19 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 0.03 Other | | 0.3333 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 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 : 58883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58883 -10.678343 -10.678343 4.4481068 -1.790651 0.12940896 15.005562 -10.678343 0 58900 -10.678438 -10.678438 2.1858636 -0.0023706623 6.252363 0.30759858 -10.678438 0 59000 -10.678453 -10.678453 0.45285428 0.89243042 -0.11151757 0.57764999 -10.678453 0 59100 -10.678454 -10.678454 0.068216671 0.045547671 0.077119248 0.081983094 -10.678454 0 59200 -10.678454 -10.678454 0.020313717 0.0094985465 0.033431799 0.018010804 -10.678454 0 59300 -10.678454 -10.678454 -0.014918578 0.0033054232 -0.026460796 -0.021600361 -10.678454 0 59400 -10.678454 -10.678454 0.00086559676 0.00045187142 0.00079499747 0.0013499214 -10.678454 0 59500 -10.678454 -10.678454 -2.4167631e-05 -3.1987088e-05 -1.7846507e-05 -2.2669297e-05 -10.678454 0 59600 -10.678454 -10.678454 -2.7538698e-06 -4.8640178e-06 -8.6484181e-06 5.2508266e-06 -10.678454 0 59609 -10.678454 -10.678454 1.8246961e-08 3.714055e-08 9.9734541e-08 -8.2134208e-08 -10.678454 0 Loop time of 4.35417 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6783427839 -10.6784543391 -10.6784543391 Force two-norm initial, final = 0.0406945 3.46628e-09 Force max component initial, final = 0.0395958 6.32677e-10 Final line search alpha, max atom move = 0.5 3.16339e-10 Iterations, force evaluations = 726 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6826 | 3.6826 | 3.6826 | 0.0 | 84.58 Neigh | 0.019511 | 0.019511 | 0.019511 | 0.0 | 0.45 Comm | 0.16842 | 0.16842 | 0.16842 | 0.0 | 3.87 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.01 Modify | 0.017798 | 0.017798 | 0.017798 | 0.0 | 0.41 Other | | 0.4656 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 59609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59609 -10.676621 -10.676621 3.1289934 -1.0641778 0.11462711 10.336531 -10.676621 0 59700 -10.676673 -10.676673 0.087366305 0.17488555 0.02129655 0.065916816 -10.676673 0 59800 -10.676673 -10.676673 0.13779796 0.33889078 -0.093480032 0.16798312 -10.676673 0 59900 -10.676674 -10.676674 0.028963185 0.010008401 0.042053571 0.034827583 -10.676674 0 60000 -10.676674 -10.676674 -0.14744682 -0.17992254 -0.20218846 -0.06022947 -10.676674 0 60100 -10.676674 -10.676674 0.0005341383 0.00044370231 9.6495541e-05 0.0010622171 -10.676674 0 60188 -10.676674 -10.676674 9.5099234e-05 4.1272903e-05 -0.00027466083 0.00051868563 -10.676674 0 Loop time of 3.49243 on 1 procs for 579 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6766210989 -10.6766741274 -10.6766741274 Force two-norm initial, final = 0.0279703 1.55466e-06 Force max component initial, final = 0.0272818 1.36901e-06 Final line search alpha, max atom move = 1 1.36901e-06 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0492 | 3.0492 | 3.0492 | 0.0 | 87.31 Neigh | 0.023641 | 0.023641 | 0.023641 | 0.0 | 0.68 Comm | 0.10242 | 0.10242 | 0.10242 | 0.0 | 2.93 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.017456 | 0.017456 | 0.017456 | 0.0 | 0.50 Other | | 0.2995 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 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 : 60188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60188 -10.67572 -10.67572 1.9443292 -0.020054357 0.26391996 5.5891221 -10.67572 0 60200 -10.675733 -10.675733 -0.079057929 -2.30007 0.46224601 1.6006502 -10.675733 0 60300 -10.675737 -10.675737 -0.085828165 -0.011898322 -0.08897514 -0.15661103 -10.675737 0 60400 -10.675737 -10.675737 -0.033998121 0.0070028684 -0.04376018 -0.065237053 -10.675737 0 60500 -10.675737 -10.675737 0.0035756789 0.011747297 -0.0058674161 0.0048471558 -10.675737 0 60600 -10.675737 -10.675737 0.00014446012 0.00021017001 -6.0286674e-10 0.00022321096 -10.675737 0 60700 -10.675737 -10.675737 -5.2765693e-05 0.0002753272 -0.00025726972 -0.00017635456 -10.675737 0 60745 -10.675737 -10.675737 -1.2414933e-06 -2.352106e-06 -1.7474445e-07 -1.1976296e-06 -10.675737 0 Loop time of 3.34563 on 1 procs for 557 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6757203589 -10.6757366587 -10.6757366587 Force two-norm initial, final = 0.0150734 1.35512e-08 Force max component initial, final = 0.0147541 6.20966e-09 Final line search alpha, max atom move = 1 6.20966e-09 Iterations, force evaluations = 557 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7932 | 2.7932 | 2.7932 | 0.0 | 83.49 Neigh | 0.022577 | 0.022577 | 0.022577 | 0.0 | 0.67 Comm | 0.13392 | 0.13392 | 0.13392 | 0.0 | 4.00 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.021466 | 0.021466 | 0.021466 | 0.0 | 0.64 Other | | 0.3743 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 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 : 60745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60745 -10.675627 -10.675627 0.19025827 -0.079593761 0.021564061 0.6288045 -10.675627 0 60800 -10.675628 -10.675628 0.078082182 0.1301934 0.075015181 0.029037969 -10.675628 0 60900 -10.675628 -10.675628 0.0074325191 0.0067145521 0.010166411 0.0054165944 -10.675628 0 60907 -10.675628 -10.675628 0.00023998519 0.00037207138 0.00027962113 6.8263072e-05 -10.675628 0 Loop time of 0.968864 on 1 procs for 162 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6756265511 -10.6756277939 -10.6756277939 Force two-norm initial, final = 0.00186557 1.68739e-06 Force max component initial, final = 0.00166008 9.82299e-07 Final line search alpha, max atom move = 1 9.82299e-07 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88391 | 0.88391 | 0.88391 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02611 | 0.02611 | 0.02611 | 0.0 | 2.69 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.03 Other | | 0.05843 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60907 -10.676334 -10.676334 -1.4261319 0.028318102 -0.1532403 -4.1534735 -10.676334 0 61000 -10.676344 -10.676344 -0.017448748 0.044596404 -0.0072137799 -0.089728867 -10.676344 0 61100 -10.676344 -10.676344 0.005864545 0.0089526832 0.026013458 -0.017372506 -10.676344 0 61200 -10.676344 -10.676344 0.0016622059 0.0032892529 0.0017745745 -7.7209618e-05 -10.676344 0 61260 -10.676344 -10.676344 3.132027e-06 5.9327866e-05 -4.2061437e-05 -7.8703487e-06 -10.676344 0 Loop time of 2.11954 on 1 procs for 353 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.676334079 -10.6763437961 -10.6763437961 Force two-norm initial, final = 0.0112064 3.15581e-07 Force max component initial, final = 0.0109655 1.56619e-07 Final line search alpha, max atom move = 0.5 7.83096e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7277 | 1.7277 | 1.7277 | 0.0 | 81.51 Neigh | 0.021494 | 0.021494 | 0.021494 | 0.0 | 1.01 Comm | 0.14744 | 0.14744 | 0.14744 | 0.0 | 6.96 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.03 Other | | 0.2221 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61260 -10.67786 -10.67786 -2.7230425 0.65533459 -0.14167387 -8.6827883 -10.67786 0 61300 -10.677898 -10.677898 0.047084656 -0.046087244 -0.067632272 0.25497348 -10.677898 0 61400 -10.6779 -10.6779 -0.022916292 -0.025894914 -0.072827639 0.029973678 -10.6779 0 61500 -10.6779 -10.6779 -0.0055709627 -0.021804673 0.006226873 -0.0011350885 -10.6779 0 61600 -10.6779 -10.6779 -0.0012368574 0.0005448952 0.00022055082 -0.0044760182 -10.6779 0 61700 -10.6779 -10.6779 -0.00018660492 -0.0001090029 -0.00020385035 -0.00024696152 -10.6779 0 61800 -10.6779 -10.6779 -1.3826924e-07 -6.701623e-07 3.667677e-08 2.186778e-07 -10.6779 0 61813 -10.6779 -10.6779 -4.2093066e-07 -1.0762526e-06 -3.8871895e-07 2.0217954e-07 -10.6779 0 Loop time of 3.32778 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 = -10.6778604945 -10.6779004554 -10.6779004554 Force two-norm initial, final = 0.0234431 3.53845e-09 Force max component initial, final = 0.0229215 2.84074e-09 Final line search alpha, max atom move = 1 2.84074e-09 Iterations, force evaluations = 553 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8562 | 2.8562 | 2.8562 | 0.0 | 85.83 Neigh | 0.0021367 | 0.0021367 | 0.0021367 | 0.0 | 0.06 Comm | 0.1709 | 0.1709 | 0.1709 | 0.0 | 5.14 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.03 Other | | 0.2972 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 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 : 61813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61813 -10.680218 -10.680218 -3.9864175 1.2771107 -0.098146389 -13.138217 -10.680218 0 61900 -10.68031 -10.68031 -0.049933126 -0.14248466 -0.04036812 0.033053402 -10.68031 0 62000 -10.68031 -10.68031 -0.0012829359 -0.033113011 0.061260819 -0.031996616 -10.68031 0 62098 -10.68031 -10.68031 -0.00013610219 -0.00010794316 -0.00010845282 -0.00019191058 -10.68031 0 Loop time of 1.7416 on 1 procs for 285 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6802177193 -10.6803096151 -10.6803096151 Force two-norm initial, final = 0.0355249 8.64276e-07 Force max component initial, final = 0.0346782 5.06541e-07 Final line search alpha, max atom move = 1 5.06541e-07 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3551 | 1.3551 | 1.3551 | 0.0 | 77.81 Neigh | 0.046225 | 0.046225 | 0.046225 | 0.0 | 2.65 Comm | 0.12893 | 0.12893 | 0.12893 | 0.0 | 7.40 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.03 Other | | 0.2107 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 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 : 62098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62098 -10.683443 -10.683443 -5.3442266 1.6690685 -0.10177548 -17.599973 -10.683443 0 62100 -10.683451 -10.683451 -1.6928404 -2.2998062 -2.3120267 -0.46668841 -10.683451 0 62200 -10.68361 -10.68361 0.14103159 0.081336604 0.21750483 0.12425334 -10.68361 0 62300 -10.68361 -10.68361 0.012050802 0.0010455055 0.057301215 -0.022194313 -10.68361 0 62400 -10.68361 -10.68361 0.012383305 -0.044814492 -0.0013369559 0.083301364 -10.68361 0 62500 -10.68361 -10.68361 -0.0056426714 -0.01775177 -0.00022428036 0.0010480367 -10.68361 0 62600 -10.68361 -10.68361 -0.014191521 -0.0067769153 -0.024017574 -0.011780072 -10.68361 0 62672 -10.68361 -10.68361 -0.00060864561 1.2248197e-05 -0.0016390885 -0.00019909647 -10.68361 0 Loop time of 3.46141 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6834432434 -10.6836099514 -10.6836099514 Force two-norm initial, final = 0.0475736 6.30538e-06 Force max component initial, final = 0.0464448 4.32429e-06 Final line search alpha, max atom move = 1 4.32429e-06 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7999 | 2.7999 | 2.7999 | 0.0 | 80.89 Neigh | 0.025823 | 0.025823 | 0.025823 | 0.0 | 0.75 Comm | 0.13925 | 0.13925 | 0.13925 | 0.0 | 4.02 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.03 Other | | 0.4951 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 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 : 62672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62672 -10.687586 -10.687586 -6.6989103 1.9852109 -0.079108296 -22.002834 -10.687586 0 62700 -10.687829 -10.687829 0.75707262 0.64800492 0.67604005 0.94717289 -10.687829 0 62800 -10.68785 -10.68785 0.16773021 0.050204542 0.42552102 0.02746508 -10.68785 0 62900 -10.68785 -10.68785 0.013137077 -0.015829955 0.029494537 0.02574665 -10.68785 0 63000 -10.68785 -10.68785 0.00076916652 0.0001426034 0.0016683465 0.00049654965 -10.68785 0 63100 -10.68785 -10.68785 -0.0002569368 0.00030081294 -0.00036985539 -0.00070176795 -10.68785 0 63200 -10.68785 -10.68785 3.0801812e-07 1.2864258e-06 8.0033917e-07 -1.1627106e-06 -10.68785 0 63237 -10.68785 -10.68785 2.5492595e-07 -1.7086127e-06 5.0870084e-06 -2.6136179e-06 -10.68785 0 Loop time of 3.44386 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6875859403 -10.6878499177 -10.6878499177 Force two-norm initial, final = 0.0594469 1.59028e-08 Force max component initial, final = 0.0580464 1.34159e-08 Final line search alpha, max atom move = 1 1.34159e-08 Iterations, force evaluations = 565 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9241 | 2.9241 | 2.9241 | 0.0 | 84.91 Neigh | 0.06896 | 0.06896 | 0.06896 | 0.0 | 2.00 Comm | 0.13525 | 0.13525 | 0.13525 | 0.0 | 3.93 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.03 Other | | 0.3142 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 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 : 63237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63237 -10.692695 -10.692695 -8.0388453 2.1934999 -0.0087154447 -26.30132 -10.692695 0 63300 -10.693049 -10.693049 0.40131567 -0.0080986358 -0.60276006 1.8148057 -10.693049 0 63400 -10.69307 -10.69307 0.1525482 0.52896996 -0.40963295 0.33830759 -10.69307 0 63500 -10.693076 -10.693076 -0.31777328 -0.30876886 -0.5174997 -0.12705127 -10.693076 0 63600 -10.693078 -10.693078 -0.12647783 0.009164057 -0.22478235 -0.1638152 -10.693078 0 63700 -10.693078 -10.693078 0.0055407683 -0.011910991 0.028427624 0.00010567167 -10.693078 0 63800 -10.693078 -10.693078 -0.0022350148 -0.0042838914 -0.0047662403 0.0023450873 -10.693078 0 63861 -10.693078 -10.693078 0.00077018077 0.00092403242 0.00080358191 0.00058292798 -10.693078 0 Loop time of 3.78586 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6926954642 -10.6930782299 -10.6930782299 Force two-norm initial, final = 0.0710172 3.71133e-06 Force max component initial, final = 0.0693609 2.43564e-06 Final line search alpha, max atom move = 1 2.43564e-06 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2002 | 3.2002 | 3.2002 | 0.0 | 84.53 Neigh | 0.1022 | 0.1022 | 0.1022 | 0.0 | 2.70 Comm | 0.14145 | 0.14145 | 0.14145 | 0.0 | 3.74 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.03 Other | | 0.3406 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 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 : 63861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63861 -10.698825 -10.698825 -9.2582786 2.473308 0.13132442 -30.379468 -10.698825 0 63900 -10.699306 -10.699306 -0.49690263 1.2775124 -1.8529039 -0.91531639 -10.699306 0 64000 -10.699337 -10.699337 -0.23414216 -0.62327119 0.85142277 -0.93057805 -10.699337 0 64100 -10.699347 -10.699347 0.38932959 0.21528494 0.25504521 0.69765861 -10.699347 0 64200 -10.699349 -10.699349 -0.15532464 0.17198841 -0.38869572 -0.24926663 -10.699349 0 64300 -10.69935 -10.69935 0.0033440254 0.0059455991 -0.023553653 0.02764013 -10.69935 0 64400 -10.69935 -10.69935 -0.00050261769 -0.0067458225 0.0055411386 -0.00030316915 -10.69935 0 64500 -10.69935 -10.69935 -0.010880586 -0.0019789751 -0.005885987 -0.024776797 -10.69935 0 64600 -10.69935 -10.69935 0.0005881231 0.0059356354 -0.0037395964 -0.00043166964 -10.69935 0 64700 -10.69935 -10.69935 2.8947166e-06 -1.1325057e-05 1.8752319e-05 1.2568878e-06 -10.69935 0 Loop time of 5.05021 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6988247527 -10.6993502338 -10.6993502338 Force two-norm initial, final = 0.082013 1.08559e-07 Force max component initial, final = 0.0800809 4.94099e-08 Final line search alpha, max atom move = 1 4.94099e-08 Iterations, force evaluations = 839 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2175 | 4.2175 | 4.2175 | 0.0 | 83.51 Neigh | 0.093181 | 0.093181 | 0.093181 | 0.0 | 1.85 Comm | 0.12034 | 0.12034 | 0.12034 | 0.0 | 2.38 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0016673 | 0.0016673 | 0.0016673 | 0.0 | 0.03 Other | | 0.6173 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 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 : 64700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64700 -10.70603 -10.70603 -10.55022 2.2699725 0.34807422 -34.268707 -10.70603 0 64800 -10.706695 -10.706695 -0.1284617 -0.43502897 0.036462955 0.013180917 -10.706695 0 64900 -10.706697 -10.706697 0.16965447 0.28978134 0.012251257 0.20693083 -10.706697 0 65000 -10.706698 -10.706698 -0.13075191 0.076735904 -0.042309782 -0.42668187 -10.706698 0 65100 -10.706703 -10.706703 -0.142915 -0.33173401 -0.14064499 0.043633994 -10.706703 0 65200 -10.706703 -10.706703 -0.0098559914 -0.0094739129 -0.010749931 -0.0093441301 -10.706703 0 65300 -10.706703 -10.706703 -0.0046086766 -0.0054995084 -0.0033201851 -0.0050063364 -10.706703 0 65400 -10.706703 -10.706703 -0.00072156007 -0.00043772027 -0.00093106332 -0.00079589662 -10.706703 0 65500 -10.706703 -10.706703 -9.2618584e-06 0.00033032199 0.0003190971 -0.00067720466 -10.706703 0 65600 -10.706703 -10.706703 -2.8723588e-06 -3.9712705e-06 -7.3214603e-07 -3.9136598e-06 -10.706703 0 65609 -10.706703 -10.706703 5.2739451e-06 2.5697547e-06 9.4537659e-06 3.7983146e-06 -10.706703 0 Loop time of 5.55979 on 1 procs for 909 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7060296846 -10.7067033286 -10.7067033286 Force two-norm initial, final = 0.092411 2.97645e-08 Force max component initial, final = 0.0902871 2.48956e-08 Final line search alpha, max atom move = 1 2.48956e-08 Iterations, force evaluations = 909 1817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7311 | 4.7311 | 4.7311 | 0.0 | 85.10 Neigh | 0.10266 | 0.10266 | 0.10266 | 0.0 | 1.85 Comm | 0.25025 | 0.25025 | 0.25025 | 0.0 | 4.50 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.01 Modify | 0.022177 | 0.022177 | 0.022177 | 0.0 | 0.40 Other | | 0.4532 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 40 Dangerous builds = 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 : 65609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65609 -10.714232 -10.714232 -11.537222 1.6786143 0.85600714 -37.146286 -10.714232 0 65700 -10.715031 -10.715031 1.3688758 2.7147669 -1.008635 2.4004956 -10.715031 0 65800 -10.715034 -10.715034 -0.031097457 -0.049827695 -0.13646116 0.092996485 -10.715034 0 65900 -10.715034 -10.715034 0.019673152 -0.011590841 -0.030113858 0.10072416 -10.715034 0 66000 -10.715034 -10.715034 0.052487492 0.071032054 0.031891693 0.054538728 -10.715034 0 66100 -10.715034 -10.715034 -0.00054134056 0.0039994224 -0.0023046603 -0.0033187838 -10.715034 0 66200 -10.715034 -10.715034 0.0010558562 -0.0024745366 0.00044346158 0.0051986436 -10.715034 0 66300 -10.715034 -10.715034 0.0027497141 0.0038861507 0.0038711605 0.00049183111 -10.715034 0 66400 -10.715034 -10.715034 -0.00023693225 -0.0011434188 0.00027849235 0.00015412968 -10.715034 0 66487 -10.715034 -10.715034 0.00012401877 0.00019390424 0.00021195894 -3.3806862e-05 -10.715034 0 Loop time of 5.33389 on 1 procs for 878 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7142321463 -10.715034103 -10.715034103 Force two-norm initial, final = 0.100112 8.15028e-07 Force max component initial, final = 0.0978138 5.57847e-07 Final line search alpha, max atom move = 1 5.57847e-07 Iterations, force evaluations = 878 1753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4794 | 4.4794 | 4.4794 | 0.0 | 83.98 Neigh | 0.096322 | 0.096322 | 0.096322 | 0.0 | 1.81 Comm | 0.16732 | 0.16732 | 0.16732 | 0.0 | 3.14 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0017295 | 0.0017295 | 0.0017295 | 0.0 | 0.03 Other | | 0.5889 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 36 Dangerous builds = 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 : 66487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66487 -10.723232 -10.723232 -11.98474 0.96126864 1.8604445 -38.775932 -10.723232 0 66500 -10.723985 -10.723985 -1.4623821 -7.07744 3.7310781 -1.0407846 -10.723985 0 66600 -10.72413 -10.72413 0.021366198 0.050882403 -0.045773776 0.058989966 -10.72413 0 66700 -10.724131 -10.724131 0.018096378 0.026706289 0.018275065 0.0093077819 -10.724131 0 66800 -10.724131 -10.724131 0.0055245092 0.0073265591 -0.005889997 0.015136966 -10.724131 0 66900 -10.724131 -10.724131 -0.00057874784 -0.00013156522 0.00037348324 -0.0019781615 -10.724131 0 67000 -10.724131 -10.724131 0.00042421817 -1.2521383e-05 0.00054347824 0.00074169764 -10.724131 0 67100 -10.724131 -10.724131 -0.00010242914 -6.4004592e-05 -0.00014777883 -9.5503988e-05 -10.724131 0 67139 -10.724131 -10.724131 5.1352818e-06 -4.8635563e-06 5.8694696e-06 1.4399932e-05 -10.724131 0 Loop time of 3.96594 on 1 procs for 652 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7232316209 -10.7241307127 -10.7241307127 Force two-norm initial, final = 0.104562 5.08725e-08 Force max component initial, final = 0.102045 3.78985e-08 Final line search alpha, max atom move = 1 3.78985e-08 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4258 | 3.4258 | 3.4258 | 0.0 | 86.38 Neigh | 0.051306 | 0.051306 | 0.051306 | 0.0 | 1.29 Comm | 0.14298 | 0.14298 | 0.14298 | 0.0 | 3.61 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0013459 | 0.0013459 | 0.0013459 | 0.0 | 0.03 Other | | 0.3443 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 67139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67139 -10.732681 -10.732681 -12.328422 -0.4506114 2.9126727 -39.447329 -10.732681 0 67200 -10.733567 -10.733567 1.9582269 -0.15928221 3.0931313 2.9408317 -10.733567 0 67300 -10.733605 -10.733605 -0.7753241 1.232902 -2.32312 -1.2357543 -10.733605 0 67400 -10.733611 -10.733611 0.22211519 0.066396361 0.26938133 0.33056788 -10.733611 0 67500 -10.733612 -10.733612 -0.014968582 0.044654034 0.038231623 -0.1277914 -10.733612 0 67600 -10.733612 -10.733612 0.055009668 0.052463726 0.10923738 0.0033279008 -10.733612 0 67700 -10.733612 -10.733612 0.013886964 0.010343777 -0.0062658385 0.037582954 -10.733612 0 67800 -10.733612 -10.733612 0.0099532021 0.016663152 0.027810233 -0.014613779 -10.733612 0 67900 -10.733612 -10.733612 -0.0052727338 0.0056804993 -0.0031851894 -0.018313511 -10.733612 0 68000 -10.733612 -10.733612 -0.0048939887 -0.00886017 -0.010078727 0.0042569307 -10.733612 0 68100 -10.733612 -10.733612 -0.0091063974 -0.014313478 -0.01681086 0.0038051452 -10.733612 0 68200 -10.733612 -10.733612 0.0010417358 0.0011115614 -0.000730906 0.0027445519 -10.733612 0 68300 -10.733612 -10.733612 -0.00038059092 0.0015949761 0.0018646008 -0.0046013497 -10.733612 0 68400 -10.733612 -10.733612 -1.9347004e-06 7.1947345e-07 -1.3283009e-05 6.759434e-06 -10.733612 0 68423 -10.733612 -10.733612 8.3011873e-06 7.4441374e-06 2.6993457e-06 1.4760079e-05 -10.733612 0 Loop time of 7.7375 on 1 procs for 1284 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.732680999 -10.7336118346 -10.7336118346 Force two-norm initial, final = 0.106491 4.90602e-08 Force max component initial, final = 0.103751 3.88249e-08 Final line search alpha, max atom move = 0.5 1.94125e-08 Iterations, force evaluations = 1284 2565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7585 | 6.7585 | 6.7585 | 0.0 | 87.35 Neigh | 0.1412 | 0.1412 | 0.1412 | 0.0 | 1.82 Comm | 0.23102 | 0.23102 | 0.23102 | 0.0 | 2.99 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.01 Modify | 0.018812 | 0.018812 | 0.018812 | 0.0 | 0.24 Other | | 0.5876 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 68423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68423 -10.742019 -10.742019 -11.743586 -2.1543199 4.104387 -37.180826 -10.742019 0 68500 -10.742842 -10.742842 -0.23379298 -0.14726052 -0.27884365 -0.27527477 -10.742842 0 68600 -10.742864 -10.742864 0.11271186 0.29669906 0.28696156 -0.24552503 -10.742864 0 68700 -10.742864 -10.742864 0.067730298 -0.052931846 0.15507232 0.10105042 -10.742864 0 68800 -10.742864 -10.742864 -0.0076488671 -0.001908583 -0.012902335 -0.008135683 -10.742864 0 68900 -10.742864 -10.742864 -0.0043520458 -0.00012574733 -0.0086280767 -0.0043023133 -10.742864 0 68974 -10.742864 -10.742864 -0.00028154135 1.3743687e-05 -0.00053264093 -0.00032572682 -10.742864 0 Loop time of 3.45963 on 1 procs for 551 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7420194061 -10.7428643885 -10.7428643885 Force two-norm initial, final = 0.100904 1.65995e-06 Force max component initial, final = 0.097734 1.39935e-06 Final line search alpha, max atom move = 1 1.39935e-06 Iterations, force evaluations = 551 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9807 | 2.9807 | 2.9807 | 0.0 | 86.16 Neigh | 0.14266 | 0.14266 | 0.14266 | 0.0 | 4.12 Comm | 0.16083 | 0.16083 | 0.16083 | 0.0 | 4.65 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.03 Other | | 0.1742 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68974 -10.750434 -10.750434 -10.312685 -4.3172095 5.7099879 -32.330834 -10.750434 0 69000 -10.750984 -10.750984 -1.6694979 0.67108922 -1.4337948 -4.2457881 -10.750984 0 69100 -10.751069 -10.751069 -0.12280295 0.35216227 0.20246536 -0.92303649 -10.751069 0 69200 -10.751073 -10.751073 0.033856349 -0.015870051 -0.14637417 0.26381327 -10.751073 0 69300 -10.751074 -10.751074 -0.14034289 -0.32957224 -0.11212306 0.02066664 -10.751074 0 69400 -10.751074 -10.751074 0.061109912 -0.039387758 0.17545958 0.047257917 -10.751074 0 69500 -10.751074 -10.751074 0.001627209 0.0014587409 0.0040707646 -0.00064787851 -10.751074 0 69600 -10.751074 -10.751074 0.0029294875 0.010581811 -0.0023254683 0.00053211989 -10.751074 0 69673 -10.751074 -10.751074 0.00013477374 -0.0001353115 0.0001696753 0.00036995742 -10.751074 0 Loop time of 4.2571 on 1 procs for 699 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7504342471 -10.7510740757 -10.7510740757 Force two-norm initial, final = 0.0891445 1.13146e-06 Force max component initial, final = 0.0849417 9.72126e-07 Final line search alpha, max atom move = 1 9.72126e-07 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4202 | 3.4202 | 3.4202 | 0.0 | 80.34 Neigh | 0.097087 | 0.097087 | 0.097087 | 0.0 | 2.28 Comm | 0.17736 | 0.17736 | 0.17736 | 0.0 | 4.17 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 0.03 Other | | 0.5609 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69673 -10.757006 -10.757006 -8.0499038 -6.8944872 7.5321296 -24.787354 -10.757006 0 69700 -10.757351 -10.757351 -0.078596043 0.43510463 -0.14109589 -0.52979686 -10.757351 0 69800 -10.757384 -10.757384 -0.033893691 -0.12002642 -0.087329925 0.10567527 -10.757384 0 69900 -10.757385 -10.757385 0.040987286 -0.077443819 0.076228742 0.12417694 -10.757385 0 70000 -10.757385 -10.757385 0.0094097455 0.0052689137 -0.0042551282 0.027215451 -10.757385 0 70100 -10.757385 -10.757385 -0.0057342116 -0.0053458151 -0.0096321347 -0.0022246851 -10.757385 0 70200 -10.757385 -10.757385 0.00031139404 0.0023579478 -0.0036182561 0.0021944904 -10.757385 0 70300 -10.757385 -10.757385 0.0022096054 0.0036524699 0.00033955092 0.0026367954 -10.757385 0 70400 -10.757385 -10.757385 0.00048072374 0.00027211713 0.0021621193 -0.00099206519 -10.757385 0 70486 -10.757385 -10.757385 -0.00022024391 -0.0002648545 -0.00056432589 0.00016844865 -10.757385 0 Loop time of 4.86751 on 1 procs for 813 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7570062313 -10.7573850687 -10.7573850687 Force two-norm initial, final = 0.0719993 1.69757e-06 Force max component initial, final = 0.0650964 1.4813e-06 Final line search alpha, max atom move = 1 1.4813e-06 Iterations, force evaluations = 813 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2884 | 4.2884 | 4.2884 | 0.0 | 88.10 Neigh | 0.027642 | 0.027642 | 0.027642 | 0.0 | 0.57 Comm | 0.15147 | 0.15147 | 0.15147 | 0.0 | 3.11 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.01 Modify | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 0.03 Other | | 0.3981 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 70486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70486 -10.76102 -10.76102 -4.6655128 -8.9602191 9.6100365 -14.646356 -10.76102 0 70500 -10.761141 -10.761141 -0.91588529 0.97728518 -0.92988909 -2.7950519 -10.761141 0 70600 -10.761156 -10.761156 0.050842261 0.17309449 0.12206462 -0.14263232 -10.761156 0 70700 -10.761157 -10.761157 0.16536577 0.11937918 0.076548696 0.30016944 -10.761157 0 70800 -10.761158 -10.761158 0.11754952 0.068211605 0.086441495 0.19799545 -10.761158 0 70900 -10.761159 -10.761159 -0.054002589 -0.010851443 -0.060346635 -0.090809691 -10.761159 0 71000 -10.761159 -10.761159 -0.041666609 -0.079517453 -0.043061481 -0.0024208935 -10.761159 0 71100 -10.761159 -10.761159 0.0069179594 -0.012932204 0.0075442254 0.026141856 -10.761159 0 71200 -10.761159 -10.761159 0.00010333306 -0.0044559918 0.012253419 -0.0074874283 -10.761159 0 71300 -10.761159 -10.761159 -0.0023886823 0.024271251 -0.033871839 0.0024345413 -10.761159 0 71400 -10.761159 -10.761159 -0.0014308875 0.011925351 -0.0098433367 -0.0063746767 -10.761159 0 71500 -10.761159 -10.761159 -0.0011313795 -0.00095604534 -0.0001223282 -0.002315765 -10.761159 0 71569 -10.761159 -10.761159 0.00046538706 0.0002775607 0.00040953642 0.00070906407 -10.761159 0 Loop time of 6.41426 on 1 procs for 1083 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7610200772 -10.7611587852 -10.7611587852 Force two-norm initial, final = 0.0524701 2.29393e-06 Force max component initial, final = 0.0384526 1.86175e-06 Final line search alpha, max atom move = 1 1.86175e-06 Iterations, force evaluations = 1083 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3928 | 5.3928 | 5.3928 | 0.0 | 84.08 Neigh | 0.0031209 | 0.0031209 | 0.0031209 | 0.0 | 0.05 Comm | 0.36465 | 0.36465 | 0.36465 | 0.0 | 5.69 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.01 Modify | 0.0021486 | 0.0021486 | 0.0021486 | 0.0 | 0.03 Other | | 0.6511 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 71569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71569 -10.762227 -10.762227 -1.4869508 -10.817949 10.710707 -4.3536104 -10.762227 0 71600 -10.76225 -10.76225 0.04811712 0.040471753 -0.0081217636 0.11200137 -10.76225 0 71700 -10.762251 -10.762251 0.010532504 -0.0071594464 0.018651852 0.020105107 -10.762251 0 71800 -10.762251 -10.762251 0.063455131 0.088916019 0.023294231 0.078155143 -10.762251 0 71900 -10.762251 -10.762251 0.010327183 0.014340494 0.010936051 0.0057050029 -10.762251 0 72000 -10.762251 -10.762251 0.0032939281 0.0010229054 0.003541297 0.0053175819 -10.762251 0 72054 -10.762251 -10.762251 -0.00024961397 -0.0011933124 -0.0011032983 0.0015477688 -10.762251 0 Loop time of 2.8712 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7622274484 -10.7622511058 -10.7622511058 Force two-norm initial, final = 0.0416859 6.16665e-06 Force max component initial, final = 0.0283969 4.06296e-06 Final line search alpha, max atom move = 1 4.06296e-06 Iterations, force evaluations = 485 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2558 | 2.2558 | 2.2558 | 0.0 | 78.57 Neigh | 0.0020962 | 0.0020962 | 0.0020962 | 0.0 | 0.07 Comm | 0.13145 | 0.13145 | 0.13145 | 0.0 | 4.58 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.03 Other | | 0.4807 | | | 16.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 72054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72054 -10.761053 -10.761053 1.6665776 0.26454313 -0.13029238 4.8654822 -10.761053 0 72100 -10.761066 -10.761066 0.003083398 0.0027462567 0.0043877868 0.0021161504 -10.761066 0 72200 -10.761066 -10.761066 0.012858845 0.039288053 -0.037624531 0.036913014 -10.761066 0 72300 -10.761066 -10.761066 0.0022227713 0.0074384564 0.00087455152 -0.0016446941 -10.761066 0 72400 -10.761066 -10.761066 0.00011759244 0.00038717176 0.00025112429 -0.00028551871 -10.761066 0 72500 -10.761066 -10.761066 -0.0022059836 -0.0027820811 -0.0028110988 -0.0010247709 -10.761066 0 72600 -10.761066 -10.761066 -2.3638003e-06 -9.0681911e-05 -5.8736802e-05 0.00014232731 -10.761066 0 72625 -10.761066 -10.761066 0.00012508591 0.00013132025 0.00012965376 0.00011428372 -10.761066 0 Loop time of 3.41167 on 1 procs for 571 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7610528735 -10.7610662139 -10.7610662139 Force two-norm initial, final = 0.0131362 5.7581e-07 Force max component initial, final = 0.0127712 3.44717e-07 Final line search alpha, max atom move = 1 3.44717e-07 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9549 | 2.9549 | 2.9549 | 0.0 | 86.61 Neigh | 0.022486 | 0.022486 | 0.022486 | 0.0 | 0.66 Comm | 0.081563 | 0.081563 | 0.081563 | 0.0 | 2.39 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.03 Other | | 0.3513 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 72625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72625 -10.759568 -10.759568 1.7673718 -11.507675 11.046034 5.7637564 -10.759568 0 72700 -10.759596 -10.759596 -0.17618245 -0.37020519 0.012544924 -0.17088709 -10.759596 0 72800 -10.759598 -10.759598 -0.063688997 0.14795161 -0.22032236 -0.11869624 -10.759598 0 72900 -10.759598 -10.759598 -0.098645849 -0.11478427 -0.057687496 -0.12346578 -10.759598 0 73000 -10.759598 -10.759598 0.12569342 0.11574907 0.130407 0.1309242 -10.759598 0 73100 -10.759598 -10.759598 -0.01394057 -0.019004919 -0.015450753 -0.0073660401 -10.759598 0 73200 -10.759598 -10.759598 0.00013509162 0.0002492498 0.00018352134 -2.7496293e-05 -10.759598 0 73300 -10.759598 -10.759598 -1.5633558e-05 -4.0658548e-05 -2.7420872e-05 2.1178746e-05 -10.759598 0 73336 -10.759598 -10.759598 -7.1914783e-07 1.034611e-05 7.002719e-06 -1.9506273e-05 -10.759598 0 Loop time of 4.23602 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7595678289 -10.7595984467 -10.7595984467 Force two-norm initial, final = 0.044691 6.87146e-08 Force max component initial, final = 0.0302075 5.12019e-08 Final line search alpha, max atom move = 0.5 2.56009e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6326 | 3.6326 | 3.6326 | 0.0 | 85.76 Neigh | 0.0021148 | 0.0021148 | 0.0021148 | 0.0 | 0.05 Comm | 0.086463 | 0.086463 | 0.086463 | 0.0 | 2.04 Output | 0.016529 | 0.016529 | 0.016529 | 0.0 | 0.39 Modify | 0.021718 | 0.021718 | 0.021718 | 0.0 | 0.51 Other | | 0.4766 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 73336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73336 -10.756585 -10.756585 3.5106661 -11.834506 10.735259 11.631245 -10.756585 0 73400 -10.75667 -10.75667 0.13147493 0.19100362 -0.27128784 0.47470903 -10.75667 0 73500 -10.756671 -10.756671 -0.020612599 0.0060677885 0.064951166 -0.13285675 -10.756671 0 73600 -10.756671 -10.756671 0.016309917 -0.037297389 -0.0047048054 0.090931944 -10.756671 0 73700 -10.756671 -10.756671 -0.031536063 0.030890538 -0.061278732 -0.064219995 -10.756671 0 73800 -10.756671 -10.756671 -0.029187975 -0.022703747 -0.040276871 -0.024583306 -10.756671 0 73900 -10.756671 -10.756671 -0.0088106309 -0.0019234084 -0.022486774 -0.0020217105 -10.756671 0 74000 -10.756671 -10.756671 -0.0015634177 0.0020725352 -0.0030274056 -0.0037353827 -10.756671 0 74100 -10.756671 -10.756671 0.00048956736 0.0052195569 -0.0028357902 -0.00091506461 -10.756671 0 74160 -10.756671 -10.756671 -0.00017807848 -0.00024731947 -9.5866367e-05 -0.0001910496 -10.756671 0 Loop time of 4.89503 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.756584542 -10.7566708775 -10.7566708775 Force two-norm initial, final = 0.0524114 1.05422e-06 Force max component initial, final = 0.0310674 6.49521e-07 Final line search alpha, max atom move = 1 6.49521e-07 Iterations, force evaluations = 824 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.333 | 4.333 | 4.333 | 0.0 | 88.52 Neigh | 0.0021353 | 0.0021353 | 0.0021353 | 0.0 | 0.04 Comm | 0.18796 | 0.18796 | 0.18796 | 0.0 | 3.84 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0016072 | 0.0016072 | 0.0016072 | 0.0 | 0.03 Other | | 0.3701 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74160 -10.752949 -10.752949 4.8729008 -10.02911 9.8095244 14.838288 -10.752949 0 74200 -10.753073 -10.753073 0.22547197 1.2454602 -0.39271853 -0.17632577 -10.753073 0 74300 -10.753077 -10.753077 -0.0015175023 -0.0010343124 -0.01810253 0.014584335 -10.753077 0 74400 -10.753077 -10.753077 0.0010814949 0.026304691 -0.020161819 -0.002898387 -10.753077 0 74500 -10.753077 -10.753077 -0.0028607789 -0.0043142016 -0.0036516429 -0.00061649233 -10.753077 0 74600 -10.753077 -10.753077 6.3002011e-07 -6.4593996e-06 3.0633391e-06 5.2861209e-06 -10.753077 0 74700 -10.753077 -10.753077 7.757067e-09 4.2595937e-09 -2.0749534e-08 3.9761141e-08 -10.753077 0 74748 -10.753077 -10.753077 -1.3566159e-09 -5.7957003e-09 7.6588013e-09 -5.9329487e-09 -10.753077 0 Loop time of 3.54808 on 1 procs for 588 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.752948509 -10.7530769854 -10.7530769854 Force two-norm initial, final = 0.0544196 3.08659e-11 Force max component initial, final = 0.0389576 2.0108e-11 Final line search alpha, max atom move = 1 2.0108e-11 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9414 | 2.9414 | 2.9414 | 0.0 | 82.90 Neigh | 0.043067 | 0.043067 | 0.043067 | 0.0 | 1.21 Comm | 0.13957 | 0.13957 | 0.13957 | 0.0 | 3.93 Output | 0.020565 | 0.020565 | 0.020565 | 0.0 | 0.58 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.03 Other | | 0.4023 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 74748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74748 -10.749311 -10.749311 5.2106822 -8.2432565 8.368011 15.507292 -10.749311 0 74800 -10.749435 -10.749435 -1.6680966 -2.2375869 -0.96991704 -1.7967857 -10.749435 0 74900 -10.749442 -10.749442 0.49023914 0.73565082 0.74265863 -0.0075920347 -10.749442 0 75000 -10.749444 -10.749444 0.079024263 0.086578655 0.11403854 0.036455591 -10.749444 0 75100 -10.749444 -10.749444 -0.035465481 -0.042934184 -0.014832622 -0.048629635 -10.749444 0 75200 -10.749444 -10.749444 -0.0091709923 0.0091377667 0.0095479773 -0.046198721 -10.749444 0 75300 -10.749444 -10.749444 0.0010511087 0.0024774016 0.0028256542 -0.0021497298 -10.749444 0 75400 -10.749444 -10.749444 0.00053982459 0.00052929096 0.00055152744 0.00053865537 -10.749444 0 75500 -10.749444 -10.749444 0.00029973571 7.1716227e-05 0.00059970252 0.00022778839 -10.749444 0 75510 -10.749444 -10.749444 0.00013544722 5.2206275e-05 0.00021765971 0.00013647569 -10.749444 0 Loop time of 4.54552 on 1 procs for 762 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7493106179 -10.7494442935 -10.7494442935 Force two-norm initial, final = 0.0519678 7.06788e-07 Force max component initial, final = 0.0407206 5.7159e-07 Final line search alpha, max atom move = 1 5.7159e-07 Iterations, force evaluations = 762 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8402 | 3.8402 | 3.8402 | 0.0 | 84.48 Neigh | 0.023621 | 0.023621 | 0.023621 | 0.0 | 0.52 Comm | 0.18195 | 0.18195 | 0.18195 | 0.0 | 4.00 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0014572 | 0.0014572 | 0.0014572 | 0.0 | 0.03 Other | | 0.498 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 75510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75510 -10.746125 -10.746125 4.8348534 -6.2699631 6.6631974 14.111326 -10.746125 0 75600 -10.746232 -10.746232 0.010940808 0.087504184 -0.039815135 -0.014866626 -10.746232 0 75700 -10.746232 -10.746232 -0.0076041394 -0.013274229 -0.00085048548 -0.0086877041 -10.746232 0 75800 -10.746232 -10.746232 0.0013990766 -0.00017824084 0.0031286768 0.0012467937 -10.746232 0 75846 -10.746232 -10.746232 -0.00018865722 -0.00017042012 0.00035808269 -0.00075363423 -10.746232 0 Loop time of 2.04754 on 1 procs for 336 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7461245491 -10.7462320295 -10.7462320295 Force two-norm initial, final = 0.0449823 2.24009e-06 Force max component initial, final = 0.0370616 1.97922e-06 Final line search alpha, max atom move = 1 1.97922e-06 Iterations, force evaluations = 336 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7581 | 1.7581 | 1.7581 | 0.0 | 85.86 Neigh | 0.044238 | 0.044238 | 0.044238 | 0.0 | 2.16 Comm | 0.10625 | 0.10625 | 0.10625 | 0.0 | 5.19 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.03 Other | | 0.1382 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 75846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75846 -10.743672 -10.743672 3.7716467 -4.479824 4.811347 10.983417 -10.743672 0 75900 -10.743735 -10.743735 -0.039626858 0.15161961 -0.062592922 -0.20790726 -10.743735 0 76000 -10.743738 -10.743738 0.011270927 -0.0036854074 0.017962074 0.019536114 -10.743738 0 76100 -10.743738 -10.743738 0.027624974 0.037792799 0.031192441 0.013889681 -10.743738 0 76200 -10.743738 -10.743738 2.3156653e-06 8.0788466e-05 4.7577349e-05 -0.00012141882 -10.743738 0 76300 -10.743738 -10.743738 0.00059306902 0.00054304338 0.00053959136 0.00069657232 -10.743738 0 76400 -10.743738 -10.743738 8.9766068e-06 1.5545708e-05 -1.0861471e-06 1.2470259e-05 -10.743738 0 76500 -10.743738 -10.743738 3.5613766e-07 -6.6459601e-07 -7.1494603e-07 2.447955e-06 -10.743738 0 76595 -10.743738 -10.743738 7.8903079e-09 4.4563923e-08 3.3684607e-08 -5.4577606e-08 -10.743738 0 Loop time of 4.50335 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 = -10.7436724994 -10.7437380123 -10.7437380123 Force two-norm initial, final = 0.0342697 2.05715e-10 Force max component initial, final = 0.0288514 1.4336e-10 Final line search alpha, max atom move = 1 1.4336e-10 Iterations, force evaluations = 749 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8866 | 3.8866 | 3.8866 | 0.0 | 86.30 Neigh | 0.046168 | 0.046168 | 0.046168 | 0.0 | 1.03 Comm | 0.12087 | 0.12087 | 0.12087 | 0.0 | 2.68 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0014746 | 0.0014746 | 0.0014746 | 0.0 | 0.03 Other | | 0.448 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 76595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76595 -10.742112 -10.742112 2.4203028 -2.7234454 2.9480437 7.0363102 -10.742112 0 76600 -10.74213 -10.74213 -2.7006715 -3.8167737 1.3137824 -5.5990232 -10.74213 0 76700 -10.742139 -10.742139 -0.08199078 -0.13733377 0.048496048 -0.15713462 -10.742139 0 76800 -10.74214 -10.74214 -0.013832771 -0.10164715 -0.079560553 0.13970939 -10.74214 0 76900 -10.74214 -10.74214 0.0084733853 0.028185114 0.0073733971 -0.010138355 -10.74214 0 77000 -10.74214 -10.74214 0.0032936892 -0.0091216453 0.0015207051 0.017482008 -10.74214 0 77068 -10.74214 -10.74214 0.00033279517 0.00027641419 0.0004486833 0.00027328801 -10.74214 0 Loop time of 2.84273 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 = -10.7421120456 -10.7421396841 -10.7421396841 Force two-norm initial, final = 0.0217072 2.07613e-06 Force max component initial, final = 0.0184856 1.17884e-06 Final line search alpha, max atom move = 1 1.17884e-06 Iterations, force evaluations = 473 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5141 | 2.5141 | 2.5141 | 0.0 | 88.44 Neigh | 0.023613 | 0.023613 | 0.023613 | 0.0 | 0.83 Comm | 0.098276 | 0.098276 | 0.098276 | 0.0 | 3.46 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.021241 | 0.021241 | 0.021241 | 0.0 | 0.75 Other | | 0.1854 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 77068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77068 -10.741537 -10.741537 1.1111298 -0.7819957 1.1154838 2.9999015 -10.741537 0 77100 -10.741542 -10.741542 -0.14459005 -0.16031503 -0.29452068 0.02106557 -10.741542 0 77200 -10.741542 -10.741542 -0.048528392 -0.077484514 -0.022957489 -0.045143173 -10.741542 0 77300 -10.741542 -10.741542 -0.068910175 -0.020177297 -0.094194035 -0.092359194 -10.741542 0 77400 -10.741542 -10.741542 -0.030339662 -0.039739271 -0.031882945 -0.019396769 -10.741542 0 77500 -10.741542 -10.741542 6.9085045e-06 0.0050815215 0.0080490972 -0.013109893 -10.741542 0 77600 -10.741542 -10.741542 0.00168494 -0.00066074623 0.0075151631 -0.0017995968 -10.741542 0 77700 -10.741542 -10.741542 0.0011705629 0.0016796483 0.0021393909 -0.00030735056 -10.741542 0 77774 -10.741542 -10.741542 -2.4269303e-06 -1.7997132e-06 -1.6068309e-06 -3.8742467e-06 -10.741542 0 Loop time of 4.2306 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7415371372 -10.7415423084 -10.7415423084 Force two-norm initial, final = 0.00884609 6.00497e-07 Force max component initial, final = 0.00788195 1.41817e-07 Final line search alpha, max atom move = 0.5 7.09087e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6258 | 3.6258 | 3.6258 | 0.0 | 85.71 Neigh | 0.021436 | 0.021436 | 0.021436 | 0.0 | 0.51 Comm | 0.14719 | 0.14719 | 0.14719 | 0.0 | 3.48 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.001404 | 0.001404 | 0.001404 | 0.0 | 0.03 Other | | 0.4345 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 77774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77774 -10.741974 -10.741974 -0.43329154 0.85124485 -0.67770907 -1.4734104 -10.741974 0 77800 -10.741976 -10.741976 -0.0014886401 0.019995047 -0.023842996 -0.00061797142 -10.741976 0 77900 -10.741977 -10.741977 -0.007990214 0.0084885326 0.032410086 -0.064869261 -10.741977 0 78000 -10.741977 -10.741977 -0.0024482646 -0.0059553574 0.00011212391 -0.0015015602 -10.741977 0 78100 -10.741977 -10.741977 -0.00028406485 3.4781805e-05 0.00015201321 -0.0010389896 -10.741977 0 78132 -10.741977 -10.741977 4.8512611e-06 -0.00013251798 -0.00016444942 0.00031152118 -10.741977 0 Loop time of 2.14408 on 1 procs for 358 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7419742111 -10.7419766685 -10.7419766685 Force two-norm initial, final = 0.00496762 1.33858e-06 Force max component initial, final = 0.0038714 8.1853e-07 Final line search alpha, max atom move = 0.5 4.09265e-07 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9245 | 1.9245 | 1.9245 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028944 | 0.028944 | 0.028944 | 0.0 | 1.35 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.03 Other | | 0.1898 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 78132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78132 -10.743393 -10.743393 -2.1044493 2.2113443 -2.4334682 -6.0912239 -10.743393 0 78200 -10.743412 -10.743412 0.17356667 0.12102705 0.3732421 0.026430877 -10.743412 0 78300 -10.743413 -10.743413 0.0072655194 -0.077069018 0.17610024 -0.077234661 -10.743413 0 78400 -10.743413 -10.743413 -0.00731388 0.034761112 -0.028310057 -0.028392696 -10.743413 0 78500 -10.743413 -10.743413 0.023621327 0.044431229 0.072512477 -0.046079724 -10.743413 0 78600 -10.743413 -10.743413 -7.2908614e-05 0.0018962704 -0.011005094 0.0088900976 -10.743413 0 78700 -10.743413 -10.743413 -0.00096209609 -0.0010097045 -0.000202604 -0.0016739798 -10.743413 0 78800 -10.743413 -10.743413 3.1106061e-05 7.5214113e-05 6.2411029e-05 -4.430696e-05 -10.743413 0 78845 -10.743413 -10.743413 3.5874671e-05 -4.6376174e-06 4.9526303e-05 6.2735328e-05 -10.743413 0 Loop time of 4.31061 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7433925894 -10.743413314 -10.743413314 Force two-norm initial, final = 0.0185379 2.32377e-07 Force max component initial, final = 0.0160045 1.64838e-07 Final line search alpha, max atom move = 0.5 8.2419e-08 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7978 | 3.7978 | 3.7978 | 0.0 | 88.10 Neigh | 0.024679 | 0.024679 | 0.024679 | 0.0 | 0.57 Comm | 0.1072 | 0.1072 | 0.1072 | 0.0 | 2.49 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.021827 | 0.021827 | 0.021827 | 0.0 | 0.51 Other | | 0.3588 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78845 -10.745718 -10.745718 -3.4146999 3.8291397 -4.158156 -9.9150835 -10.745718 0 78900 -10.745772 -10.745772 -0.0069095046 0.12244098 0.0087403893 -0.15190988 -10.745772 0 79000 -10.745773 -10.745773 0.089804005 0.0075958461 0.17771486 0.084101307 -10.745773 0 79100 -10.745773 -10.745773 -0.02661304 0.002246691 -0.071502629 -0.010583181 -10.745773 0 79200 -10.745773 -10.745773 0.032589412 0.020402312 0.044214426 0.033151499 -10.745773 0 79286 -10.745773 -10.745773 -4.8163747e-05 0.00015443445 -0.00026769831 -3.1227375e-05 -10.745773 0 Loop time of 2.66229 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 = -10.7457183997 -10.745773341 -10.745773341 Force two-norm initial, final = 0.0305474 1.39726e-06 Force max component initial, final = 0.0260495 7.0325e-07 Final line search alpha, max atom move = 1 7.0325e-07 Iterations, force evaluations = 441 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2008 | 2.2008 | 2.2008 | 0.0 | 82.67 Neigh | 0.046082 | 0.046082 | 0.046082 | 0.0 | 1.73 Comm | 0.13814 | 0.13814 | 0.13814 | 0.0 | 5.19 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.03 Other | | 0.2763 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 79286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79286 -10.748809 -10.748809 -4.4633451 5.4470492 -5.8442055 -12.992879 -10.748809 0 79300 -10.748888 -10.748888 0.19010787 0.14399608 -0.013985944 0.44031347 -10.748888 0 79400 -10.748905 -10.748905 0.015642721 0.17360562 -0.022236988 -0.10444047 -10.748905 0 79500 -10.748905 -10.748905 -0.0028826316 -0.0096828015 -0.016253313 0.01728822 -10.748905 0 79600 -10.748905 -10.748905 -0.00051197042 0.00021360803 4.587535e-05 -0.0017953946 -10.748905 0 79700 -10.748905 -10.748905 0.0002037023 -3.0371675e-05 0.00031525272 0.00032622587 -10.748905 0 79800 -10.748905 -10.748905 -9.0669499e-05 3.2546235e-05 9.3073004e-05 -0.00039762774 -10.748905 0 79860 -10.748905 -10.748905 1.609615e-05 1.6308303e-05 2.9998882e-05 1.9812649e-06 -10.748905 0 Loop time of 3.44343 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.748809494 -10.7489051779 -10.7489051779 Force two-norm initial, final = 0.040796 9.22932e-08 Force max component initial, final = 0.0341313 7.87968e-08 Final line search alpha, max atom move = 1 7.87968e-08 Iterations, force evaluations = 574 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9079 | 2.9079 | 2.9079 | 0.0 | 84.45 Neigh | 0.023651 | 0.023651 | 0.023651 | 0.0 | 0.69 Comm | 0.11432 | 0.11432 | 0.11432 | 0.0 | 3.32 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.017424 | 0.017424 | 0.017424 | 0.0 | 0.51 Other | | 0.38 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79860 -10.752415 -10.752415 -5.1037634 7.0484875 -7.4553324 -14.904445 -10.752415 0 79900 -10.752533 -10.752533 0.014955472 0.73940229 0.26903845 -0.96357432 -10.752533 0 80000 -10.752543 -10.752543 0.016727049 0.0082244296 0.031087229 0.010869487 -10.752543 0 80100 -10.752543 -10.752543 0.0030800952 -0.00016249419 -0.0058585663 0.015261346 -10.752543 0 80200 -10.752543 -10.752543 0.0013573074 0.0044547593 0.0054058523 -0.0057886893 -10.752543 0 80300 -10.752543 -10.752543 -0.0002646184 0.00098566206 0.00038059923 -0.0021601165 -10.752543 0 80400 -10.752543 -10.752543 0.0003779258 0.00014566907 -0.00014096432 0.0011290727 -10.752543 0 80495 -10.752543 -10.752543 8.064536e-06 1.3722719e-05 1.5001928e-05 -4.5310393e-06 -10.752543 0 Loop time of 3.85999 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.752415082 -10.7525431898 -10.7525431898 Force two-norm initial, final = 0.0483433 6.05218e-08 Force max component initial, final = 0.0391463 3.9399e-08 Final line search alpha, max atom move = 1 3.9399e-08 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1886 | 3.1886 | 3.1886 | 0.0 | 82.61 Neigh | 0.064667 | 0.064667 | 0.064667 | 0.0 | 1.68 Comm | 0.13311 | 0.13311 | 0.13311 | 0.0 | 3.45 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.021648 | 0.021648 | 0.021648 | 0.0 | 0.56 Other | | 0.4517 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80495 -10.756129 -10.756129 -5.1460812 8.5737499 -8.9140568 -15.097937 -10.756129 0 80500 -10.756214 -10.756214 5.7598195 15.761088 -0.91014091 2.4285117 -10.756214 0 80600 -10.756264 -10.756264 0.1486185 0.14126642 0.10925947 0.19532962 -10.756264 0 80700 -10.756264 -10.756264 -0.0036613665 0.056730642 0.052248169 -0.11996291 -10.756264 0 80800 -10.756264 -10.756264 -0.005391251 -0.024185976 -0.023927288 0.03193951 -10.756264 0 80900 -10.756264 -10.756264 -4.8113853e-05 -0.0041196303 -0.0026854515 0.0066607402 -10.756264 0 81000 -10.756264 -10.756264 0.0012738126 0.0026506828 -0.00065398417 0.0018247391 -10.756264 0 81054 -10.756264 -10.756264 3.8590737e-05 7.7303362e-05 9.7063606e-05 -5.8594758e-05 -10.756264 0 Loop time of 3.37076 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7561294976 -10.7562638798 -10.7562638798 Force two-norm initial, final = 0.0520429 3.63771e-07 Force max component initial, final = 0.0396472 2.5488e-07 Final line search alpha, max atom move = 1 2.5488e-07 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8735 | 2.8735 | 2.8735 | 0.0 | 85.25 Neigh | 0.0032332 | 0.0032332 | 0.0032332 | 0.0 | 0.10 Comm | 0.060936 | 0.060936 | 0.060936 | 0.0 | 1.81 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.021554 | 0.021554 | 0.021554 | 0.0 | 0.64 Other | | 0.4113 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 81054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81054 -10.759364 -10.759364 -4.078908 10.594998 -10.036885 -12.794837 -10.759364 0 81100 -10.759462 -10.759462 0.57772409 0.35070779 0.7872476 0.59521687 -10.759462 0 81200 -10.759465 -10.759465 0.11066597 0.15075031 0.062323013 0.11892459 -10.759465 0 81300 -10.759465 -10.759465 0.070633431 0.103778 0.039516512 0.068605784 -10.759465 0 81400 -10.759465 -10.759465 0.0055206447 0.00049851611 0.017651748 -0.0015883297 -10.759465 0 81484 -10.759465 -10.759465 3.0969575e-05 -0.00014157386 -0.00028041464 0.00051489723 -10.759465 0 Loop time of 2.58932 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7593642191 -10.759465441 -10.759465441 Force two-norm initial, final = 0.0515425 2.10212e-06 Force max component initial, final = 0.0335931 1.35198e-06 Final line search alpha, max atom move = 1 1.35198e-06 Iterations, force evaluations = 430 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2528 | 2.2528 | 2.2528 | 0.0 | 87.00 Neigh | 0.024903 | 0.024903 | 0.024903 | 0.0 | 0.96 Comm | 0.11741 | 0.11741 | 0.11741 | 0.0 | 4.53 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.017164 | 0.017164 | 0.017164 | 0.0 | 0.66 Other | | 0.1769 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 81484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81484 -10.761352 -10.761352 -2.5234676 10.92275 -10.765121 -7.7280316 -10.761352 0 81500 -10.761391 -10.761391 0.23163148 -0.83751993 0.20634328 1.3260711 -10.761391 0 81600 -10.761395 -10.761395 -0.13282111 -0.09732767 -0.17442363 -0.12671202 -10.761395 0 81700 -10.761396 -10.761396 0.030743287 0.21342138 -0.032795508 -0.088396011 -10.761396 0 81800 -10.761396 -10.761396 -0.020192017 -0.026631345 -0.012831445 -0.021113261 -10.761396 0 81900 -10.761396 -10.761396 -0.00015498195 8.8980248e-05 -0.00025479411 -0.00029913199 -10.761396 0 82000 -10.761396 -10.761396 -1.1159852e-05 -1.1951668e-05 -1.2717604e-05 -8.8102839e-06 -10.761396 0 82100 -10.761396 -10.761396 -1.0172546e-08 -1.1256406e-08 -1.5132021e-08 -4.1292097e-09 -10.761396 0 82200 -10.761396 -10.761396 -1.1121009e-10 -5.6386132e-11 6.5504439e-11 -3.4274858e-10 -10.761396 0 82252 -10.761396 -10.761396 -1.9994445e-10 -2.4212945e-10 1.0887612e-10 -4.6658002e-10 -10.761396 0 Loop time of 4.61058 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 = -10.7613520637 -10.7613961897 -10.7613961897 Force two-norm initial, final = 0.0453394 1.42461e-12 Force max component initial, final = 0.0286738 1.2249e-12 Final line search alpha, max atom move = 1 1.2249e-12 Iterations, force evaluations = 768 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9686 | 3.9686 | 3.9686 | 0.0 | 86.08 Neigh | 0.023598 | 0.023598 | 0.023598 | 0.0 | 0.51 Comm | 0.20685 | 0.20685 | 0.20685 | 0.0 | 4.49 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Modify | 0.02194 | 0.02194 | 0.02194 | 0.0 | 0.48 Other | | 0.3892 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 82252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82252 -10.761238 -10.761238 0.038334355 10.750367 -11.173088 0.53772413 -10.761238 0 82300 -10.76125 -10.76125 -0.21490449 -0.36082159 -0.022362762 -0.26152913 -10.76125 0 82400 -10.76125 -10.76125 -0.024404965 0.0044220947 -0.16924925 0.091612264 -10.76125 0 82500 -10.76125 -10.76125 -0.034345465 -0.0070699358 0.02679774 -0.1227642 -10.76125 0 82600 -10.76125 -10.76125 -0.0049322783 0.0079913744 -0.015455395 -0.0073328139 -10.76125 0 82700 -10.76125 -10.76125 -0.0019822321 -0.00077965135 -0.003216946 -0.001950099 -10.76125 0 82800 -10.76125 -10.76125 0.0022705011 -0.00076143383 0.0052631079 0.0023098293 -10.76125 0 82838 -10.76125 -10.76125 0.00021367674 0.0005775882 -0.00012584154 0.00018928356 -10.76125 0 Loop time of 3.51155 on 1 procs for 586 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7612377382 -10.7612500643 -10.7612500643 Force two-norm initial, final = 0.0407596 1.6898e-06 Force max component initial, final = 0.0293285 1.51571e-06 Final line search alpha, max atom move = 1 1.51571e-06 Iterations, force evaluations = 586 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0494 | 3.0494 | 3.0494 | 0.0 | 86.84 Neigh | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.03 Comm | 0.13514 | 0.13514 | 0.13514 | 0.0 | 3.85 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.03 Other | | 0.3246 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 82838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82838 -10.75841 -10.75841 3.7357831 10.060786 -10.439492 11.586055 -10.75841 0 82900 -10.758494 -10.758494 -0.10644691 -0.17232388 0.18579424 -0.33281107 -10.758494 0 83000 -10.758495 -10.758495 0.0071214864 0.033690384 -0.038828285 0.02650236 -10.758495 0 83100 -10.758495 -10.758495 0.020853172 -0.015584561 0.087027145 -0.0088830669 -10.758495 0 83200 -10.758495 -10.758495 0.049725855 0.020899094 0.074341691 0.053936778 -10.758495 0 83300 -10.758495 -10.758495 -0.010055621 0.013525802 -0.035107047 -0.0085856165 -10.758495 0 83400 -10.758495 -10.758495 -0.0071138921 0.021950846 -0.029894903 -0.013397619 -10.758495 0 83500 -10.758495 -10.758495 0.00087486766 0.0014202438 0.00035204117 0.00085231804 -10.758495 0 83600 -10.758495 -10.758495 0.00041395659 0.00011824888 0.00069295216 0.00043066873 -10.758495 0 83700 -10.758495 -10.758495 7.3461804e-05 -6.1433161e-05 0.00019509101 8.672756e-05 -10.758495 0 83800 -10.758495 -10.758495 -1.0912052e-08 2.6669363e-07 -1.7622122e-07 -1.2320857e-07 -10.758495 0 83900 -10.758495 -10.758495 3.7035697e-08 3.0509397e-08 3.8468162e-08 4.2129532e-08 -10.758495 0 83991 -10.758495 -10.758495 2.8973984e-08 1.5831552e-08 5.127018e-08 1.9820219e-08 -10.758495 0 Loop time of 6.90049 on 1 procs for 1153 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7584100834 -10.7584953488 -10.7584953488 Force two-norm initial, final = 0.0492692 1.52733e-10 Force max component initial, final = 0.0304125 1.34633e-10 Final line search alpha, max atom move = 1 1.34633e-10 Iterations, force evaluations = 1153 2299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8474 | 5.8474 | 5.8474 | 0.0 | 84.74 Neigh | 0.024774 | 0.024774 | 0.024774 | 0.0 | 0.36 Comm | 0.35877 | 0.35877 | 0.35877 | 0.0 | 5.20 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.01 Modify | 0.002284 | 0.002284 | 0.002284 | 0.0 | 0.03 Other | | 0.6669 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83991 -10.752769 -10.752769 7.9184769 8.5509431 -8.5836815 23.788169 -10.752769 0 84000 -10.753008 -10.753008 -8.5514723 -14.357706 -9.0192884 -2.2774223 -10.753008 0 84100 -10.753072 -10.753072 0.085668941 0.13856972 -0.023176384 0.14161349 -10.753072 0 84200 -10.753073 -10.753073 0.0055214866 0.0055445419 0.010377745 0.00064217268 -10.753073 0 84300 -10.753073 -10.753073 0.0019460307 0.0035555547 0.0010501632 0.0012323742 -10.753073 0 84391 -10.753073 -10.753073 7.1266158e-07 2.012312e-05 -4.893817e-05 3.0953035e-05 -10.753073 0 Loop time of 2.45082 on 1 procs for 400 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7527690479 -10.7530732272 -10.7530732272 Force two-norm initial, final = 0.0715782 2.32373e-07 Force max component initial, final = 0.0624497 1.28534e-07 Final line search alpha, max atom move = 0.5 6.42671e-08 Iterations, force evaluations = 400 791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9132 | 1.9132 | 1.9132 | 0.0 | 78.06 Neigh | 0.087116 | 0.087116 | 0.087116 | 0.0 | 3.55 Comm | 0.18625 | 0.18625 | 0.18625 | 0.0 | 7.60 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.03 Other | | 0.2633 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 84391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84391 -10.744872 -10.744872 11.199372 5.9432879 -7.0054515 34.660281 -10.744872 0 84400 -10.745339 -10.745339 11.867014 0.35469125 25.020714 10.225637 -10.745339 0 84500 -10.745478 -10.745478 -0.043999521 -0.17517798 -0.49272382 0.53590324 -10.745478 0 84600 -10.745479 -10.745479 0.058349336 0.075577309 0.086820084 0.012650615 -10.745479 0 84700 -10.745479 -10.745479 -0.0004121935 -0.030409674 0.026404588 0.0027685052 -10.745479 0 84800 -10.745479 -10.745479 0.0049020714 -0.00559115 -0.0021723693 0.022469734 -10.745479 0 84900 -10.745479 -10.745479 0.014726125 0.010563747 -0.0039184392 0.037533066 -10.745479 0 85000 -10.745479 -10.745479 -0.0029508843 -0.011568276 0.0029896044 -0.00027398118 -10.745479 0 85100 -10.745479 -10.745479 -0.0024415243 -0.0033383172 0.0069958768 -0.010982132 -10.745479 0 85200 -10.745479 -10.745479 -0.0010668619 -0.00081245463 -0.0017387412 -0.00064938992 -10.745479 0 85287 -10.745479 -10.745479 1.1464499e-05 6.6926065e-05 7.901957e-05 -0.00011155214 -10.745479 0 Loop time of 5.39986 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.74487195 -10.7454792227 -10.7454792227 Force two-norm initial, final = 0.0964419 4.38917e-07 Force max component initial, final = 0.0910151 2.92885e-07 Final line search alpha, max atom move = 1 2.92885e-07 Iterations, force evaluations = 896 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.729 | 4.729 | 4.729 | 0.0 | 87.58 Neigh | 0.025757 | 0.025757 | 0.025757 | 0.0 | 0.48 Comm | 0.15023 | 0.15023 | 0.15023 | 0.0 | 2.78 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.01 Modify | 0.022123 | 0.022123 | 0.022123 | 0.0 | 0.41 Other | | 0.4724 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 85287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85287 -10.735668 -10.735668 13.703302 3.4291888 -4.977248 42.657965 -10.735668 0 85300 -10.736377 -10.736377 -3.8266973 -5.2537515 -5.9710762 -0.25526433 -10.736377 0 85400 -10.736547 -10.736547 -0.12932331 -0.072078412 -0.18039363 -0.13549788 -10.736547 0 85500 -10.736547 -10.736547 0.053354415 0.09677629 0.10435079 -0.04106383 -10.736547 0 85600 -10.736548 -10.736548 0.021362433 0.036911926 0.0035184918 0.023656881 -10.736548 0 85700 -10.736548 -10.736548 0.011539416 0.010419814 0.020686308 0.0035121251 -10.736548 0 85800 -10.736548 -10.736548 -0.0018254578 -0.0020020538 -0.0020226216 -0.0014516981 -10.736548 0 85900 -10.736548 -10.736548 3.5418763e-06 4.1102734e-06 2.3792231e-06 4.1361325e-06 -10.736548 0 85993 -10.736548 -10.736548 2.6253959e-09 2.5544574e-09 3.2775671e-10 4.9939737e-09 -10.736548 0 Loop time of 4.33499 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7356680459 -10.7365476304 -10.7365476304 Force two-norm initial, final = 0.11597 6.3235e-10 Force max component initial, final = 0.112059 1.38575e-10 Final line search alpha, max atom move = 0.5 6.92874e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6484 | 3.6484 | 3.6484 | 0.0 | 84.16 Neigh | 0.088422 | 0.088422 | 0.088422 | 0.0 | 2.04 Comm | 0.1447 | 0.1447 | 0.1447 | 0.0 | 3.34 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0013943 | 0.0013943 | 0.0013943 | 0.0 | 0.03 Other | | 0.4518 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 85993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85993 -10.726101 -10.726101 14.95181 1.1724933 -3.1991782 46.882114 -10.726101 0 86000 -10.726805 -10.726805 2.4675997 2.4287037 2.3945826 2.5795127 -10.726805 0 86100 -10.72713 -10.72713 -0.11303838 -0.11374693 -0.10963708 -0.11573115 -10.72713 0 86200 -10.727131 -10.727131 0.01290391 0.014633565 0.018640765 0.0054373989 -10.727131 0 86300 -10.727131 -10.727131 -0.0088930996 -0.013473074 -0.021607832 0.0084016072 -10.727131 0 86371 -10.727131 -10.727131 -1.5799927e-07 -2.3527669e-05 2.4755591e-05 -1.7019197e-06 -10.727131 0 Loop time of 2.35461 on 1 procs for 378 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7261014683 -10.7271312663 -10.7271312663 Force two-norm initial, final = 0.126531 4.87887e-07 Force max component initial, final = 0.123215 1.18718e-07 Final line search alpha, max atom move = 0.5 5.93592e-08 Iterations, force evaluations = 378 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9987 | 1.9987 | 1.9987 | 0.0 | 84.89 Neigh | 0.083362 | 0.083362 | 0.083362 | 0.0 | 3.54 Comm | 0.051309 | 0.051309 | 0.051309 | 0.0 | 2.18 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.03 Other | | 0.2203 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 86371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86371 -10.716879 -10.716879 14.979524 -0.65000884 -1.9572952 47.545877 -10.716879 0 86400 -10.717843 -10.717843 2.6451899 2.8707858 3.7402679 1.3245162 -10.717843 0 86500 -10.717917 -10.717917 -0.79518351 -1.1843448 -0.67196678 -0.52923897 -10.717917 0 86600 -10.717917 -10.717917 -0.049693006 -0.029565496 -0.05723547 -0.062278053 -10.717917 0 86700 -10.717917 -10.717917 -0.0084791381 -0.0083332139 -0.0093565552 -0.0077476452 -10.717917 0 86800 -10.717917 -10.717917 -0.00015051689 -0.00016295194 -0.00013357514 -0.00015502359 -10.717917 0 86900 -10.717917 -10.717917 -3.1459825e-06 -1.1493032e-05 -1.5189837e-06 3.5740688e-06 -10.717917 0 87000 -10.717917 -10.717917 -2.6757821e-08 -1.6377122e-07 6.9032739e-08 1.4465019e-08 -10.717917 0 87027 -10.717917 -10.717917 8.4532032e-08 8.3226067e-08 -1.0645455e-07 2.7682458e-07 -10.717917 0 Loop time of 4.03393 on 1 procs for 656 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7168790262 -10.7179174553 -10.7179174553 Force two-norm initial, final = 0.128085 8.11602e-10 Force max component initial, final = 0.125029 7.27891e-10 Final line search alpha, max atom move = 1 7.27891e-10 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3979 | 3.3979 | 3.3979 | 0.0 | 84.23 Neigh | 0.073283 | 0.073283 | 0.073283 | 0.0 | 1.82 Comm | 0.15932 | 0.15932 | 0.15932 | 0.0 | 3.95 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.001332 | 0.001332 | 0.001332 | 0.0 | 0.03 Other | | 0.4018 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87027 -10.708417 -10.708417 14.196565 -1.851382 -1.091184 45.532262 -10.708417 0 87100 -10.70934 -10.70934 0.0025000522 -0.031214012 0.11933678 -0.080622613 -10.70934 0 87200 -10.70936 -10.70936 0.0073553453 0.023795175 0.020081379 -0.021810518 -10.70936 0 87300 -10.70936 -10.70936 -0.0031613563 -0.0044718089 -0.0034751035 -0.0015371566 -10.70936 0 87400 -10.70936 -10.70936 -0.0019325934 -0.001637915 0.0045440405 -0.0087039058 -10.70936 0 87500 -10.70936 -10.70936 -2.0414947e-06 2.8821886e-05 9.5423377e-06 -4.4488708e-05 -10.70936 0 87600 -10.70936 -10.70936 -1.7931486e-06 -2.2308108e-06 1.2440327e-05 -1.5588962e-05 -10.70936 0 87700 -10.70936 -10.70936 2.4999289e-07 8.6455543e-07 2.6189745e-07 -3.7647421e-07 -10.70936 0 87800 -10.70936 -10.70936 -9.2507793e-10 -1.8567757e-09 5.3424156e-10 -1.4526997e-09 -10.70936 0 87900 -10.70936 -10.70936 -1.2011045e-09 -4.9700174e-10 -1.9411275e-09 -1.1651841e-09 -10.70936 0 87902 -10.70936 -10.70936 4.7422785e-11 -2.1682785e-11 1.7317022e-10 -9.2190799e-12 -10.70936 0 Loop time of 5.30119 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7084172073 -10.7093600708 -10.7093600708 Force two-norm initial, final = 0.122659 9.79049e-13 Force max component initial, final = 0.119804 4.55879e-13 Final line search alpha, max atom move = 1 4.55879e-13 Iterations, force evaluations = 875 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6302 | 4.6302 | 4.6302 | 0.0 | 87.34 Neigh | 0.05357 | 0.05357 | 0.05357 | 0.0 | 1.01 Comm | 0.12969 | 0.12969 | 0.12969 | 0.0 | 2.45 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0017099 | 0.0017099 | 0.0017099 | 0.0 | 0.03 Other | | 0.4858 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 87902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87902 -10.70092 -10.70092 12.805482 -2.7578167 -0.52724871 41.701512 -10.70092 0 88000 -10.701701 -10.701701 -0.64823846 0.059940243 -1.4096297 -0.59502591 -10.701701 0 88100 -10.701709 -10.701709 -0.018168909 -0.01209491 -0.019712509 -0.022699308 -10.701709 0 88200 -10.701709 -10.701709 0.0057237276 -0.022453411 -0.0093190767 0.048943671 -10.701709 0 88300 -10.701709 -10.701709 -0.010434394 -0.0088988913 -0.018101642 -0.0043026489 -10.701709 0 88400 -10.701709 -10.701709 0.0025612022 0.0033082704 0.0020695465 0.0023057897 -10.701709 0 88500 -10.701709 -10.701709 -8.3569606e-05 -0.0001131292 -6.0746747e-05 -7.683287e-05 -10.701709 0 88600 -10.701709 -10.701709 7.1845701e-05 0.00010587416 5.9485823e-05 5.017712e-05 -10.701709 0 88643 -10.701709 -10.701709 -1.8388923e-05 -3.3113457e-05 -1.360197e-05 -8.4513417e-06 -10.701709 0 Loop time of 4.53309 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7009200919 -10.7017094139 -10.7017094139 Force two-norm initial, final = 0.112451 9.7479e-08 Force max component initial, final = 0.109789 8.72365e-08 Final line search alpha, max atom move = 1 8.72365e-08 Iterations, force evaluations = 741 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9559 | 3.9559 | 3.9559 | 0.0 | 87.27 Neigh | 0.075388 | 0.075388 | 0.075388 | 0.0 | 1.66 Comm | 0.12984 | 0.12984 | 0.12984 | 0.0 | 2.86 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.0014658 | 0.0014658 | 0.0014658 | 0.0 | 0.03 Other | | 0.3702 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 88643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88643 -10.694466 -10.694466 11.432189 -2.840901 -0.14565507 37.283124 -10.694466 0 88700 -10.695082 -10.695082 -0.64376831 -0.24596222 -1.0531823 -0.63216036 -10.695082 0 88800 -10.695093 -10.695093 0.016084448 -0.069629257 0.11843405 -0.00055144822 -10.695093 0 88900 -10.695093 -10.695093 0.0062659633 -0.070652931 0.072212116 0.017238704 -10.695093 0 89000 -10.695093 -10.695093 0.10693592 0.10828903 0.08533371 0.12718502 -10.695093 0 89100 -10.695093 -10.695093 0.0021587597 0.036019615 0.016255938 -0.045799274 -10.695093 0 89200 -10.695093 -10.695093 -0.0027554381 0.0089069147 -0.0033073752 -0.013865854 -10.695093 0 89300 -10.695093 -10.695093 -0.0029146787 0.00026443813 -0.0026297766 -0.0063786975 -10.695093 0 89400 -10.695093 -10.695093 0.00062390868 0.0011250767 1.0411862e-05 0.0007362375 -10.695093 0 89500 -10.695093 -10.695093 -1.7596875e-06 -1.4078553e-05 2.1067268e-05 -1.2267777e-05 -10.695093 0 89554 -10.695093 -10.695093 2.9636813e-07 -4.2396291e-06 3.2066596e-06 1.9220738e-06 -10.695093 0 Loop time of 5.53798 on 1 procs for 911 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6944663727 -10.6950933285 -10.6950933285 Force two-norm initial, final = 0.10056 2.7987e-08 Force max component initial, final = 0.0982111 1.11747e-08 Final line search alpha, max atom move = 1 1.11747e-08 Iterations, force evaluations = 911 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8004 | 4.8004 | 4.8004 | 0.0 | 86.68 Neigh | 0.045671 | 0.045671 | 0.045671 | 0.0 | 0.82 Comm | 0.13512 | 0.13512 | 0.13512 | 0.0 | 2.44 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0017354 | 0.0017354 | 0.0017354 | 0.0 | 0.03 Other | | 0.5548 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89554 -10.689077 -10.689077 10.025043 -2.3463766 0.071048147 32.350459 -10.689077 0 89600 -10.689525 -10.689525 -0.81158747 -0.10158162 -1.4222001 -0.91098065 -10.689525 0 89700 -10.689547 -10.689547 -0.30995884 -0.68302125 -0.35172283 0.10486755 -10.689547 0 89800 -10.689548 -10.689548 -0.07604902 -0.062232766 -0.065871741 -0.10004255 -10.689548 0 89900 -10.689548 -10.689548 -0.029410584 0.0621491 -0.14543216 -0.0049486948 -10.689548 0 90000 -10.689548 -10.689548 0.0023284669 0.014273688 0.0049392762 -0.012227563 -10.689548 0 90100 -10.689548 -10.689548 -0.00047448711 -2.3696074e-05 -0.00049744747 -0.00090231777 -10.689548 0 90200 -10.689548 -10.689548 3.3035973e-05 0.0002049813 4.3548863e-05 -0.00014942224 -10.689548 0 90260 -10.689548 -10.689548 3.0084899e-09 -2.3187354e-09 6.1405678e-09 5.2036373e-09 -10.689548 0 Loop time of 4.31422 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.689076947 -10.6895483631 -10.6895483631 Force two-norm initial, final = 0.0872026 4.71624e-09 Force max component initial, final = 0.0852615 1.08135e-09 Final line search alpha, max atom move = 0.5 5.40677e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5682 | 3.5682 | 3.5682 | 0.0 | 82.71 Neigh | 0.075149 | 0.075149 | 0.075149 | 0.0 | 1.74 Comm | 0.22181 | 0.22181 | 0.22181 | 0.0 | 5.14 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 0.03 Other | | 0.4474 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 90260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90260 -10.684717 -10.684717 7.8851548 -2.4883253 0.12740828 26.016382 -10.684717 0 90300 -10.685019 -10.685019 0.082179098 0.059549247 0.048709523 0.13827853 -10.685019 0 90400 -10.685033 -10.685033 -0.038837907 0.0015369267 -0.14521332 0.027162671 -10.685033 0 90500 -10.685035 -10.685035 -0.0095111947 0.0081204924 -0.027108923 -0.0095451539 -10.685035 0 90600 -10.685035 -10.685035 0.0011036423 0.00088644911 0.0011423013 0.0012821764 -10.685035 0 90700 -10.685035 -10.685035 0.00043613679 0.0015092143 0.0002790106 -0.00047981451 -10.685035 0 90797 -10.685035 -10.685035 -0.00027136891 -0.00038491892 0.00020477878 -0.0006339666 -10.685035 0 Loop time of 3.24834 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6847173137 -10.6850347845 -10.6850347845 Force two-norm initial, final = 0.0703184 2.15042e-06 Force max component initial, final = 0.0685998 1.67165e-06 Final line search alpha, max atom move = 1 1.67165e-06 Iterations, force evaluations = 537 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5928 | 2.5928 | 2.5928 | 0.0 | 79.82 Neigh | 0.066821 | 0.066821 | 0.066821 | 0.0 | 2.06 Comm | 0.14226 | 0.14226 | 0.14226 | 0.0 | 4.38 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 0.03 Other | | 0.4452 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 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 : 90797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90797 -10.681285 -10.681285 6.0265268 -2.2807009 0.13957968 20.220702 -10.681285 0 90800 -10.681301 -10.681301 5.4696543 2.4463841 0.60571394 13.356865 -10.681301 0 90900 -10.68148 -10.68148 -0.018536659 -0.50098863 0.26181524 0.18356341 -10.68148 0 91000 -10.681482 -10.681482 -0.1112224 -0.22227576 0.014612862 -0.12600429 -10.681482 0 91100 -10.681484 -10.681484 0.12093482 0.0029928155 0.18107095 0.17874069 -10.681484 0 91200 -10.681485 -10.681485 -0.098764913 -0.19633367 0.0051157473 -0.10507682 -10.681485 0 91300 -10.681485 -10.681485 -0.00049730905 0.0089587958 -0.013875567 0.0034248446 -10.681485 0 91400 -10.681485 -10.681485 -0.00040769814 -0.001242058 3.2213152e-05 -1.3249557e-05 -10.681485 0 91500 -10.681485 -10.681485 -0.0075332137 -0.018715972 0.0083722757 -0.012255945 -10.681485 0 91600 -10.681485 -10.681485 -0.00024636912 -0.00030782359 -0.00049409444 6.2810666e-05 -10.681485 0 91651 -10.681485 -10.681485 1.1704535e-05 1.4445316e-05 3.6623395e-06 1.7005949e-05 -10.681485 0 Loop time of 5.13835 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6812848866 -10.6814847463 -10.6814847463 Force two-norm initial, final = 0.0547801 6.01303e-08 Force max component initial, final = 0.0533383 4.48589e-08 Final line search alpha, max atom move = 1 4.48589e-08 Iterations, force evaluations = 854 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3769 | 4.3769 | 4.3769 | 0.0 | 85.18 Neigh | 0.024773 | 0.024773 | 0.024773 | 0.0 | 0.48 Comm | 0.17312 | 0.17312 | 0.17312 | 0.0 | 3.37 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.01 Modify | 0.001724 | 0.001724 | 0.001724 | 0.0 | 0.03 Other | | 0.5615 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 91651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91651 -10.678735 -10.678735 4.4329499 -1.7994397 0.14180442 14.956485 -10.678735 0 91700 -10.678841 -10.678841 -0.073489049 -0.8582105 0.28076715 0.3569762 -10.678841 0 91800 -10.678845 -10.678845 0.074937055 -0.14670646 0.53426446 -0.16274684 -10.678845 0 91900 -10.678846 -10.678846 -0.004481723 -0.040057024 -0.10207133 0.12868318 -10.678846 0 92000 -10.678846 -10.678846 0.0044674422 0.075197196 -0.034172597 -0.027622272 -10.678846 0 92100 -10.678846 -10.678846 -0.00028079032 -0.0017557661 -0.0012944917 0.0022078868 -10.678846 0 92200 -10.678846 -10.678846 -0.00012563917 -0.0018992903 -0.0010596025 0.0025819753 -10.678846 0 92300 -10.678846 -10.678846 -4.1345696e-07 -3.7007353e-06 -4.3311434e-06 6.7915079e-06 -10.678846 0 92361 -10.678846 -10.678846 1.3050854e-09 5.6427298e-07 5.9001683e-07 -1.1503746e-06 -10.678846 0 Loop time of 4.23747 on 1 procs for 710 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6787351153 -10.6788459373 -10.6788459373 Force two-norm initial, final = 0.0405661 1.1392e-08 Force max component initial, final = 0.0394647 3.03544e-09 Final line search alpha, max atom move = 0.5 1.51772e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5811 | 3.5811 | 3.5811 | 0.0 | 84.51 Neigh | 0.022573 | 0.022573 | 0.022573 | 0.0 | 0.53 Comm | 0.20475 | 0.20475 | 0.20475 | 0.0 | 4.83 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0014319 | 0.0014319 | 0.0014319 | 0.0 | 0.03 Other | | 0.4274 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 92361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92361 -10.67702 -10.67702 3.2126352 -0.89436146 0.18853055 10.343737 -10.67702 0 92400 -10.677071 -10.677071 -0.049817191 0.024495555 -0.28406282 0.1101157 -10.677071 0 92500 -10.677073 -10.677073 -0.21659405 -0.095785519 -0.26959475 -0.28440188 -10.677073 0 92600 -10.677073 -10.677073 0.015287182 0.010608109 0.032537492 0.0027159469 -10.677073 0 92700 -10.677073 -10.677073 0.020948787 -0.037120435 0.024757288 0.075209508 -10.677073 0 92800 -10.677073 -10.677073 -0.00035791424 9.0849014e-05 4.7946547e-05 -0.0012125383 -10.677073 0 92900 -10.677073 -10.677073 1.6421541e-05 -5.7356849e-06 2.8570191e-05 2.6430118e-05 -10.677073 0 92946 -10.677073 -10.677073 -2.827317e-05 -8.5795255e-06 -4.2096631e-05 -3.4143353e-05 -10.677073 0 Loop time of 3.51208 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6770200721 -10.677073087 -10.677073087 Force two-norm initial, final = 0.02795 1.51084e-07 Force max component initial, final = 0.0272996 1.1112e-07 Final line search alpha, max atom move = 1 1.1112e-07 Iterations, force evaluations = 585 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9008 | 2.9008 | 2.9008 | 0.0 | 82.59 Neigh | 0.0043561 | 0.0043561 | 0.0043561 | 0.0 | 0.12 Comm | 0.07389 | 0.07389 | 0.07389 | 0.0 | 2.10 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.03 Other | | 0.5317 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92946 -10.676128 -10.676128 1.7243999 -0.3864382 0.14263621 5.4170016 -10.676128 0 93000 -10.676143 -10.676143 -0.06862145 -0.10575482 -0.023156958 -0.076952576 -10.676143 0 93100 -10.676144 -10.676144 0.047061101 0.086048233 0.00092834997 0.054206722 -10.676144 0 93200 -10.676144 -10.676144 0.0079312827 0.026858305 -0.0079667621 0.004902305 -10.676144 0 93300 -10.676144 -10.676144 -0.0013888385 -0.0013983891 -0.0016752628 -0.0010928637 -10.676144 0 93400 -10.676144 -10.676144 -0.0004279131 -0.0097983904 0.0080193288 0.0004953223 -10.676144 0 93500 -10.676144 -10.676144 -0.00018878055 -0.00028206904 -0.00010530184 -0.00017897077 -10.676144 0 93600 -10.676144 -10.676144 1.0274515e-06 -1.6486241e-05 8.0007518e-06 1.1567843e-05 -10.676144 0 93667 -10.676144 -10.676144 8.9015304e-09 1.3769961e-07 1.1514682e-07 -2.2614183e-07 -10.676144 0 Loop time of 4.29929 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6761281527 -10.6761436605 -10.6761436605 Force two-norm initial, final = 0.0146379 1.30087e-09 Force max component initial, final = 0.0142992 5.96948e-10 Final line search alpha, max atom move = 0.5 2.98474e-10 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6743 | 3.6743 | 3.6743 | 0.0 | 85.46 Neigh | 0.0021398 | 0.0021398 | 0.0021398 | 0.0 | 0.05 Comm | 0.28245 | 0.28245 | 0.28245 | 0.0 | 6.57 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0014205 | 0.0014205 | 0.0014205 | 0.0 | 0.03 Other | | 0.3387 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 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 : 93667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93667 -10.676043 -10.676043 0.27506984 0.1148746 0.080264166 0.63007075 -10.676043 0 93700 -10.676044 -10.676044 0.029703221 -0.030807311 -0.037042206 0.15695918 -10.676044 0 93800 -10.676044 -10.676044 -0.029763212 -0.031002324 -0.032265551 -0.026021762 -10.676044 0 93900 -10.676044 -10.676044 0.0091543794 0.023521042 0.022335148 -0.018393052 -10.676044 0 94000 -10.676044 -10.676044 0.00040575591 0.00030863499 0.0002891049 0.00061952784 -10.676044 0 94003 -10.676044 -10.676044 9.8139421e-05 0.00015448679 0.000160806 -2.0874519e-05 -10.676044 0 Loop time of 1.98232 on 1 procs for 336 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6760425964 -10.6760437685 -10.6760437685 Force two-norm initial, final = 0.00188235 6.66521e-07 Force max component initial, final = 0.00166334 4.2452e-07 Final line search alpha, max atom move = 1 4.2452e-07 Iterations, force evaluations = 336 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7789 | 1.7789 | 1.7789 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01181 | 0.01181 | 0.01181 | 0.0 | 0.60 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.03 Other | | 0.1908 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94003 -10.676763 -10.676763 -1.4467969 0.034663836 -0.15701212 -4.2180424 -10.676763 0 94100 -10.676773 -10.676773 0.00980322 0.017481693 0.0024169425 0.0095110241 -10.676773 0 94200 -10.676773 -10.676773 0.011869386 -0.054820429 0.075157111 0.015271476 -10.676773 0 94300 -10.676773 -10.676773 0.0071137192 -0.002965531 -0.003113796 0.027420485 -10.676773 0 94400 -10.676773 -10.676773 0.00056608531 0.00032735907 0.0003271947 0.0010437021 -10.676773 0 94500 -10.676773 -10.676773 2.9318637e-06 -1.207556e-05 -1.5171758e-05 3.6042909e-05 -10.676773 0 94600 -10.676773 -10.676773 -2.9867216e-07 -4.5801009e-07 -4.4099165e-07 2.9852686e-09 -10.676773 0 94700 -10.676773 -10.676773 -1.435531e-08 -2.159831e-08 -3.8072127e-09 -1.7660407e-08 -10.676773 0 94719 -10.676773 -10.676773 -6.4109984e-10 -1.1443525e-08 8.5454653e-09 9.7476059e-10 -10.676773 0 Loop time of 4.26935 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.676763424 -10.6767734088 -10.6767734088 Force two-norm initial, final = 0.01138 5.0642e-11 Force max component initial, final = 0.0111355 3.02082e-11 Final line search alpha, max atom move = 0.5 1.51041e-11 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6084 | 3.6084 | 3.6084 | 0.0 | 84.52 Neigh | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.02 Comm | 0.1153 | 0.1153 | 0.1153 | 0.0 | 2.70 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.03 Other | | 0.5429 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94719 -10.678302 -10.678302 -2.7392044 0.67823891 -0.14739241 -8.7484598 -10.678302 0 94800 -10.678342 -10.678342 -0.024190159 0.028193414 -0.078471138 -0.022292753 -10.678342 0 94900 -10.678342 -10.678342 0.0034124873 0.022376731 -0.030764795 0.018625526 -10.678342 0 95000 -10.678342 -10.678342 -0.0022899205 0.0064212246 -0.012352589 -0.00093839692 -10.678342 0 95100 -10.678342 -10.678342 -0.01568723 -0.017292364 -0.015653032 -0.014116293 -10.678342 0 95200 -10.678342 -10.678342 7.1594437e-05 -0.0011484364 -0.00076291699 0.0021261367 -10.678342 0 95281 -10.678342 -10.678342 0.00016447762 -0.00012208765 -0.00021576552 0.00083128602 -10.678342 0 Loop time of 3.39301 on 1 procs for 562 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6783018845 -10.6783424288 -10.6783424288 Force two-norm initial, final = 0.0236239 2.29372e-06 Force max component initial, final = 0.0230938 2.19437e-06 Final line search alpha, max atom move = 1 2.19437e-06 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8564 | 2.8564 | 2.8564 | 0.0 | 84.19 Neigh | 0.018473 | 0.018473 | 0.018473 | 0.0 | 0.54 Comm | 0.1831 | 0.1831 | 0.1831 | 0.0 | 5.40 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.03 Other | | 0.3337 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 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 : 95281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95281 -10.680677 -10.680677 -4.0077425 1.2944438 -0.10837947 -13.209292 -10.680677 0 95300 -10.680756 -10.680756 0.30413384 0.31059762 0.35408087 0.24772305 -10.680756 0 95400 -10.680769 -10.680769 0.37559297 0.47336458 0.35532955 0.29808477 -10.680769 0 95500 -10.68077 -10.68077 0.01378256 0.066076464 0.018777506 -0.043506289 -10.68077 0 95600 -10.68077 -10.68077 -0.013788619 -0.014578668 -0.004710614 -0.022076576 -10.68077 0 95700 -10.68077 -10.68077 -0.00014311587 -0.00013554985 -6.5942297e-05 -0.00022785546 -10.68077 0 95800 -10.68077 -10.68077 -5.7340344e-05 -8.4922567e-05 -9.9397212e-05 1.2298746e-05 -10.68077 0 95900 -10.68077 -10.68077 7.9534912e-09 7.9135963e-08 -4.1107028e-07 3.5579479e-07 -10.68077 0 95991 -10.68077 -10.68077 1.9422642e-10 1.911521e-08 -3.4586342e-08 1.6053811e-08 -10.68077 0 Loop time of 4.22276 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6806767305 -10.6807695941 -10.6807695941 Force two-norm initial, final = 0.0357196 1.43796e-10 Force max component initial, final = 0.0348641 9.12682e-11 Final line search alpha, max atom move = 0.5 4.56341e-11 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6655 | 3.6655 | 3.6655 | 0.0 | 86.80 Neigh | 0.04613 | 0.04613 | 0.04613 | 0.0 | 1.09 Comm | 0.21705 | 0.21705 | 0.21705 | 0.0 | 5.14 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.02182 | 0.02182 | 0.02182 | 0.0 | 0.52 Other | | 0.272 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 95991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95991 -10.683922 -10.683922 -5.3653534 1.6902719 -0.11500762 -17.671324 -10.683922 0 96000 -10.684037 -10.684037 -4.1059343 0.41923248 -0.82281065 -11.914225 -10.684037 0 96100 -10.684089 -10.684089 0.55292383 0.62025914 0.67031746 0.36819489 -10.684089 0 96200 -10.68409 -10.68409 0.029299748 -0.084325016 0.031971543 0.14025272 -10.68409 0 96300 -10.68409 -10.68409 -2.9841042e-05 0.014847363 -0.019997475 0.0050605885 -10.68409 0 96400 -10.68409 -10.68409 0.00051997245 0.00028098539 0.00042397607 0.00085495589 -10.68409 0 96500 -10.68409 -10.68409 -0.00052554564 -0.00040877317 -0.00016199952 -0.0010058642 -10.68409 0 96568 -10.68409 -10.68409 3.3598297e-05 2.2455642e-05 6.4174041e-05 1.4165206e-05 -10.68409 0 Loop time of 3.46513 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6839219981 -10.6840900147 -10.6840900147 Force two-norm initial, final = 0.0477698 1.86934e-07 Force max component initial, final = 0.0466308 1.69297e-07 Final line search alpha, max atom move = 1 1.69297e-07 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8637 | 2.8637 | 2.8637 | 0.0 | 82.64 Neigh | 0.027812 | 0.027812 | 0.027812 | 0.0 | 0.80 Comm | 0.17986 | 0.17986 | 0.17986 | 0.0 | 5.19 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.03 Other | | 0.3925 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 96568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96568 -10.688085 -10.688085 -6.7173185 2.0096139 -0.094076823 -22.067493 -10.688085 0 96600 -10.688328 -10.688328 0.29347219 0.41633996 -0.15565113 0.61972773 -10.688328 0 96700 -10.68835 -10.68835 0.067111849 0.072192119 -0.024783704 0.15392713 -10.68835 0 96800 -10.688351 -10.688351 0.080811958 0.045344056 0.0350548 0.16203702 -10.688351 0 96900 -10.688351 -10.688351 0.060351628 -0.079555211 0.085604266 0.17500583 -10.688351 0 97000 -10.688351 -10.688351 -0.0013034987 -0.01446161 -0.014234317 0.024785431 -10.688351 0 97100 -10.688351 -10.688351 0.0004882848 0.0029130739 0.0026576015 -0.004105821 -10.688351 0 97170 -10.688351 -10.688351 -1.0179126e-05 -3.5801598e-05 7.278586e-05 -6.7521641e-05 -10.688351 0 Loop time of 3.65914 on 1 procs for 602 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6880854673 -10.6883510034 -10.6883510034 Force two-norm initial, final = 0.0596254 3.0217e-07 Force max component initial, final = 0.0582141 1.91948e-07 Final line search alpha, max atom move = 1 1.91948e-07 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1108 | 3.1108 | 3.1108 | 0.0 | 85.01 Neigh | 0.088889 | 0.088889 | 0.088889 | 0.0 | 2.43 Comm | 0.16089 | 0.16089 | 0.16089 | 0.0 | 4.40 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.03 Other | | 0.2972 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 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 : 97170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97170 -10.693219 -10.693219 -7.856259 2.303274 0.10327225 -25.975323 -10.693219 0 97200 -10.693565 -10.693565 -5.4273403 -7.249556 -4.8334014 -4.1990636 -10.693565 0 97300 -10.6936 -10.6936 -0.14997671 -0.38518483 -0.29393442 0.22918913 -10.6936 0 97400 -10.693602 -10.693602 0.28106993 0.053722123 0.22298016 0.56650751 -10.693602 0 97500 -10.693603 -10.693603 -0.064567502 -0.20048441 0.01810107 -0.011319169 -10.693603 0 97600 -10.693604 -10.693604 -0.0064740777 -0.0092994491 -0.0092763555 -0.00084642847 -10.693604 0 97700 -10.693604 -10.693604 0.00066422276 -0.00048384975 -0.00056538089 0.0030418989 -10.693604 0 97745 -10.693604 -10.693604 -1.6762255e-05 0.000571913 0.00057012566 -0.0011923254 -10.693604 0 Loop time of 3.48561 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6932189402 -10.6936039246 -10.6936039246 Force two-norm initial, final = 0.0701964 3.85526e-06 Force max component initial, final = 0.0684978 3.14418e-06 Final line search alpha, max atom move = 1 3.14418e-06 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8354 | 2.8354 | 2.8354 | 0.0 | 81.35 Neigh | 0.071572 | 0.071572 | 0.071572 | 0.0 | 2.05 Comm | 0.19665 | 0.19665 | 0.19665 | 0.0 | 5.64 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.02157 | 0.02157 | 0.02157 | 0.0 | 0.62 Other | | 0.3602 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 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 : 97745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97745 -10.699381 -10.699381 -8.8813286 2.6867264 0.36092464 -29.691637 -10.699381 0 97800 -10.69988 -10.69988 -4.0050793 -5.8163264 -3.1648333 -3.034078 -10.69988 0 97900 -10.6999 -10.6999 0.0057914488 -0.00071904401 0.0099020578 0.0081913327 -10.6999 0 98000 -10.6999 -10.6999 0.0020039116 0.0044077986 0.001116741 0.00048719535 -10.6999 0 98078 -10.6999 -10.6999 0.00015478788 0.00024577194 -4.7731748e-05 0.00026632346 -10.6999 0 Loop time of 2.09547 on 1 procs for 333 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6993812372 -10.6999000298 -10.6999000298 Force two-norm initial, final = 0.0802795 1.51223e-06 Force max component initial, final = 0.0782633 7.02e-07 Final line search alpha, max atom move = 1 7.02e-07 Iterations, force evaluations = 333 665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.807 | 1.807 | 1.807 | 0.0 | 86.24 Neigh | 0.11577 | 0.11577 | 0.11577 | 0.0 | 5.52 Comm | 0.013345 | 0.013345 | 0.013345 | 0.0 | 0.64 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.03 Other | | 0.1586 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 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 : 98078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98078 -10.706584 -10.706584 -10.536051 2.3016453 0.30463236 -34.21443 -10.706584 0 98100 -10.707165 -10.707165 4.0077281 5.6672203 3.6521782 2.7037858 -10.707165 0 98200 -10.707249 -10.707249 -0.058898202 -0.59416594 -0.18273487 0.6002062 -10.707249 0 98300 -10.707252 -10.707252 0.07375068 -0.2428437 0.24151811 0.22257763 -10.707252 0 98400 -10.707253 -10.707253 0.046489476 -0.10740228 0.21175684 0.03511387 -10.707253 0 98500 -10.707253 -10.707253 0.021420762 0.018221412 0.022225939 0.023814933 -10.707253 0 98600 -10.707253 -10.707253 0.0012023683 -0.0033400552 -0.014849173 0.021796333 -10.707253 0 98700 -10.707253 -10.707253 -0.0069989397 -0.0063438238 -0.0092918883 -0.0053611069 -10.707253 0 98800 -10.707253 -10.707253 -0.0033080538 -0.0023727231 -0.0021769879 -0.0053744504 -10.707253 0 98900 -10.707253 -10.707253 0.00018355531 2.3428977e-05 0.00013401004 0.00039322692 -10.707253 0 98950 -10.707253 -10.707253 -8.5081435e-05 -0.00018135046 -0.00027940256 0.00020550871 -10.707253 0 Loop time of 5.3007 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7065835725 -10.7072529993 -10.7072529993 Force two-norm initial, final = 0.0922699 1.03611e-06 Force max component initial, final = 0.0901404 7.35757e-07 Final line search alpha, max atom move = 1 7.35757e-07 Iterations, force evaluations = 872 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3632 | 4.3632 | 4.3632 | 0.0 | 82.31 Neigh | 0.10269 | 0.10269 | 0.10269 | 0.0 | 1.94 Comm | 0.22018 | 0.22018 | 0.22018 | 0.0 | 4.15 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0017352 | 0.0017352 | 0.0017352 | 0.0 | 0.03 Other | | 0.6126 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 40 Dangerous builds = 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 : 98950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98950 -10.714761 -10.714761 -11.687983 1.5994166 0.68625145 -37.349616 -10.714761 0 99000 -10.715537 -10.715537 3.9006032 5.7276996 2.2757562 3.6983539 -10.715537 0 99100 -10.715565 -10.715565 -0.074584261 -0.049826142 -0.12746175 -0.046464894 -10.715565 0 99200 -10.715565 -10.715565 -0.066947351 -0.059615114 -0.062577681 -0.078649257 -10.715565 0 99300 -10.715565 -10.715565 -0.009840019 0.0028957839 -0.017405971 -0.01500987 -10.715565 0 99400 -10.715565 -10.715565 -0.00091065758 -0.0013133986 -0.00026495591 -0.0011536183 -10.715565 0 99500 -10.715565 -10.715565 0.0023048054 0.0036432593 0.0014636656 0.0018074912 -10.715565 0 99600 -10.715565 -10.715565 -0.00014858998 -0.00014518902 -0.00049192433 0.00019134343 -10.715565 0 99657 -10.715565 -10.715565 -1.059744e-07 5.875412e-08 -1.2245022e-07 -2.5422709e-07 -10.715565 0 Loop time of 4.29576 on 1 procs for 707 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7147612106 -10.7155653916 -10.7155653916 Force two-norm initial, final = 0.100608 3.22608e-08 Force max component initial, final = 0.0983461 1.01986e-08 Final line search alpha, max atom move = 0.5 5.09932e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6723 | 3.6723 | 3.6723 | 0.0 | 85.49 Neigh | 0.090248 | 0.090248 | 0.090248 | 0.0 | 2.10 Comm | 0.06736 | 0.06736 | 0.06736 | 0.0 | 1.57 Output | 0.020604 | 0.020604 | 0.020604 | 0.0 | 0.48 Modify | 0.0013981 | 0.0013981 | 0.0013981 | 0.0 | 0.03 Other | | 0.4439 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99657 -10.723718 -10.723718 -12.200346 0.86432959 1.4458225 -38.91119 -10.723718 0 99700 -10.724572 -10.724572 0.34354535 0.26093979 0.71971768 0.049978594 -10.724572 0 99800 -10.724606 -10.724606 -0.21055634 0.077791516 -0.46137375 -0.24808678 -10.724606 0 99900 -10.724607 -10.724607 0.085834775 -0.082283916 0.1085861 0.23120214 -10.724607 0 100000 -10.724608 -10.724608 0.014575899 0.10777663 -0.012166359 -0.051882578 -10.724608 0 100100 -10.724608 -10.724608 0.026956069 0.017410035 -0.0034186705 0.066876843 -10.724608 0 100200 -10.724608 -10.724608 0.00084715355 -0.0092491254 0.0034609505 0.0083296356 -10.724608 0 100300 -10.724608 -10.724608 -0.0003438228 0.00019879877 -0.0019105656 0.00068029844 -10.724608 0 100363 -10.724608 -10.724608 7.3754231e-09 4.9712573e-08 -1.0718829e-08 -1.6867474e-08 -10.724608 0 Loop time of 4.29111 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7237182902 -10.7246083085 -10.7246083085 Force two-norm initial, final = 0.104841 3.9609e-08 Force max component initial, final = 0.102398 1.22932e-08 Final line search alpha, max atom move = 0.5 6.1466e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7525 | 3.7525 | 3.7525 | 0.0 | 87.45 Neigh | 0.095304 | 0.095304 | 0.095304 | 0.0 | 2.22 Comm | 0.10814 | 0.10814 | 0.10814 | 0.0 | 2.52 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.021789 | 0.021789 | 0.021789 | 0.0 | 0.51 Other | | 0.3132 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100363 -10.733064 -10.733064 -12.576503 -0.5553746 2.2426612 -39.416797 -10.733064 0 100400 -10.733894 -10.733894 -2.9192179 -2.1971806 -4.4602199 -2.1002532 -10.733894 0 100500 -10.73398 -10.73398 -0.048685906 -0.037872279 -0.098671542 -0.0095138981 -10.73398 0 100600 -10.733981 -10.733981 0.0054951045 -0.0021845579 0.015995866 0.0026740056 -10.733981 0 100700 -10.733981 -10.733981 0.0084918783 0.041354319 -0.0056931933 -0.010185491 -10.733981 0 100800 -10.733981 -10.733981 0.013188319 0.0054446358 0.010044888 0.024075434 -10.733981 0 100900 -10.733981 -10.733981 -0.0036737497 -0.0029338711 -0.0042767993 -0.0038105786 -10.733981 0 101000 -10.733981 -10.733981 0.0021181054 0.0019385691 0.0035718079 0.00084393933 -10.733981 0 101079 -10.733981 -10.733981 2.6054342e-06 -8.5694505e-06 2.0494399e-05 -4.1086456e-06 -10.733981 0 Loop time of 4.38869 on 1 procs for 716 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7330642418 -10.7339805912 -10.7339805912 Force two-norm initial, final = 0.106267 2.44945e-07 Force max component initial, final = 0.103668 5.38725e-08 Final line search alpha, max atom move = 0.5 2.69362e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4691 | 3.4691 | 3.4691 | 0.0 | 79.05 Neigh | 0.15956 | 0.15956 | 0.15956 | 0.0 | 3.64 Comm | 0.20716 | 0.20716 | 0.20716 | 0.0 | 4.72 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.021865 | 0.021865 | 0.021865 | 0.0 | 0.50 Other | | 0.5308 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 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 : 101079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101079 -10.742227 -10.742227 -11.902955 -2.277422 3.7064565 -37.137899 -10.742227 0 101100 -10.742913 -10.742913 -4.7455235 -2.9031032 -6.0164044 -5.3170628 -10.742913 0 101200 -10.743036 -10.743036 -1.0227018 -1.5599948 -1.2006475 -0.30746308 -10.743036 0 101300 -10.743045 -10.743045 -0.38467984 -0.37605989 -0.54358664 -0.23439299 -10.743045 0 101400 -10.743047 -10.743047 -0.26039424 -0.2586399 -0.36787088 -0.15467193 -10.743047 0 101500 -10.743048 -10.743048 -0.10405516 -0.25945999 0.13303097 -0.18573646 -10.743048 0 101600 -10.743048 -10.743048 -0.00093637709 -0.0012893298 -0.0024698691 0.00095006755 -10.743048 0 101700 -10.743048 -10.743048 0.0010196698 0.0012400396 0.0021867976 -0.0003678278 -10.743048 0 101786 -10.743048 -10.743048 -3.0545571e-07 1.6875767e-06 -7.3689839e-07 -1.8670454e-06 -10.743048 0 Loop time of 4.3995 on 1 procs for 707 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.742226801 -10.7430483242 -10.7430483242 Force two-norm initial, final = 0.100636 9.44946e-08 Force max component initial, final = 0.0976195 2.23443e-08 Final line search alpha, max atom move = 0.5 1.11722e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5194 | 3.5194 | 3.5194 | 0.0 | 80.00 Neigh | 0.21123 | 0.21123 | 0.21123 | 0.0 | 4.80 Comm | 0.10933 | 0.10933 | 0.10933 | 0.0 | 2.49 Output | 0.016493 | 0.016493 | 0.016493 | 0.0 | 0.37 Modify | 0.021721 | 0.021721 | 0.021721 | 0.0 | 0.49 Other | | 0.5213 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 101786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101786 -10.75038 -10.75038 -10.070986 -4.2873897 5.6522043 -31.577772 -10.75038 0 101800 -10.750873 -10.750873 -0.31801249 2.3156538 0.63767188 -3.9073631 -10.750873 0 101900 -10.750989 -10.750989 -0.051393832 -0.069732976 -0.048821853 -0.035626667 -10.750989 0 102000 -10.750989 -10.750989 0.024614634 0.039500296 0.012695375 0.021648229 -10.750989 0 102100 -10.750989 -10.750989 0.00021087446 0.0010125173 0.0010490246 -0.0014289185 -10.750989 0 102200 -10.750989 -10.750989 -8.3411816e-05 -0.00019123195 -9.4454961e-05 3.5451464e-05 -10.750989 0 102218 -10.750989 -10.750989 5.0313335e-05 7.9592554e-05 3.8883631e-05 3.2463819e-05 -10.750989 0 Loop time of 2.66025 on 1 procs for 432 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7503801209 -10.7509894835 -10.7509894835 Force two-norm initial, final = 0.0870968 3.64598e-07 Force max component initial, final = 0.0829625 2.09016e-07 Final line search alpha, max atom move = 1 2.09016e-07 Iterations, force evaluations = 432 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2966 | 2.2966 | 2.2966 | 0.0 | 86.33 Neigh | 0.11531 | 0.11531 | 0.11531 | 0.0 | 4.33 Comm | 0.057435 | 0.057435 | 0.057435 | 0.0 | 2.16 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.03 Other | | 0.1898 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102218 -10.756608 -10.756608 -7.7152176 -6.9157031 7.2961264 -23.526076 -10.756608 0 102300 -10.756938 -10.756938 -0.11105992 0.65737689 -0.41155996 -0.57899669 -10.756938 0 102400 -10.756943 -10.756943 0.073840848 -0.042599491 -0.060769995 0.32489203 -10.756943 0 102500 -10.756944 -10.756944 0.093765638 0.33885903 0.22556628 -0.2831284 -10.756944 0 102600 -10.756947 -10.756947 -0.035180642 0.036816455 -0.068897457 -0.073460923 -10.756947 0 102700 -10.756947 -10.756947 0.0099948159 0.070964263 -0.026577307 -0.014402509 -10.756947 0 102800 -10.756947 -10.756947 0.00075119417 -0.057322899 0.053321307 0.0062551741 -10.756947 0 102900 -10.756947 -10.756947 0.0027110071 0.0048520273 0.012319369 -0.0090383745 -10.756947 0 103000 -10.756947 -10.756947 4.355496e-05 -2.9767083e-05 7.4305853e-06 0.00015300138 -10.756947 0 103100 -10.756947 -10.756947 3.7606338e-07 -3.2412341e-07 4.0642952e-07 1.045884e-06 -10.756947 0 103150 -10.756947 -10.756947 3.423907e-07 3.8662454e-07 3.2166902e-07 3.1887853e-07 -10.756947 0 Loop time of 5.60633 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7566079282 -10.7569473304 -10.7569473304 Force two-norm initial, final = 0.068703 1.56764e-09 Force max component initial, final = 0.0617838 1.01512e-09 Final line search alpha, max atom move = 1 1.01512e-09 Iterations, force evaluations = 932 1863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8343 | 4.8343 | 4.8343 | 0.0 | 86.23 Neigh | 0.051285 | 0.051285 | 0.051285 | 0.0 | 0.91 Comm | 0.090975 | 0.090975 | 0.090975 | 0.0 | 1.62 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.01 Modify | 0.022249 | 0.022249 | 0.022249 | 0.0 | 0.40 Other | | 0.6073 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 103150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103150 -10.760212 -10.760212 -4.1628454 -8.8910693 9.5692233 -13.16669 -10.760212 0 103200 -10.760321 -10.760321 0.15300543 0.25856584 0.25504333 -0.054592862 -10.760321 0 103300 -10.760326 -10.760326 -0.048403947 -0.06151492 0.016741511 -0.10043843 -10.760326 0 103400 -10.760326 -10.760326 -0.0031547753 -0.0050087698 0.0027061513 -0.0071617073 -10.760326 0 103500 -10.760326 -10.760326 -0.010422208 -0.0065548096 -0.0035967204 -0.021115096 -10.760326 0 103600 -10.760326 -10.760326 -0.00020124468 -0.00055905748 0.00012533636 -0.00017001292 -10.760326 0 103700 -10.760326 -10.760326 -9.020444e-08 -1.0204119e-06 8.2366818e-07 -7.3869566e-08 -10.760326 0 103800 -10.760326 -10.760326 -9.9379344e-10 -2.252164e-08 4.3720628e-09 1.5168197e-08 -10.760326 0 103851 -10.760326 -10.760326 -2.7669782e-09 1.9109111e-09 -7.9652484e-09 -2.2465972e-09 -10.760326 0 Loop time of 4.19505 on 1 procs for 701 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7602121038 -10.7603262725 -10.7603262725 Force two-norm initial, final = 0.0494016 2.30823e-11 Force max component initial, final = 0.0345684 2.09039e-11 Final line search alpha, max atom move = 1 2.09039e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4439 | 3.4439 | 3.4439 | 0.0 | 82.09 Neigh | 0.061343 | 0.061343 | 0.061343 | 0.0 | 1.46 Comm | 0.13516 | 0.13516 | 0.13516 | 0.0 | 3.22 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0014229 | 0.0014229 | 0.0014229 | 0.0 | 0.03 Other | | 0.553 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 103851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103851 -10.761043 -10.761043 -0.71224445 -10.424479 11.080817 -2.7930713 -10.761043 0 103900 -10.76106 -10.76106 0.051528407 -0.010447158 0.17407445 -0.0090420741 -10.76106 0 104000 -10.76106 -10.76106 0.046845505 0.0087776026 0.13853189 -0.0067729826 -10.76106 0 104100 -10.76106 -10.76106 0.001249917 0.0016741981 -6.9934056e-06 0.0020825463 -10.76106 0 104200 -10.76106 -10.76106 0.0039264598 0.0065550566 -0.0033619361 0.0085862591 -10.76106 0 104300 -10.76106 -10.76106 -0.0011416307 -0.0015532501 -0.00062719955 -0.0012444424 -10.76106 0 104400 -10.76106 -10.76106 0.00057254847 -3.9122102e-07 0.00058911131 0.0011289253 -10.76106 0 104425 -10.76106 -10.76106 -4.209018e-05 0.00013661356 -1.8597813e-05 -0.00024428629 -10.76106 0 Loop time of 3.38622 on 1 procs for 574 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7610434433 -10.7610603252 -10.7610603252 Force two-norm initial, final = 0.040677 8.04585e-07 Force max component initial, final = 0.0290878 6.41281e-07 Final line search alpha, max atom move = 1 6.41281e-07 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1479 | 3.1479 | 3.1479 | 0.0 | 92.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061023 | 0.061023 | 0.061023 | 0.0 | 1.80 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.03 Other | | 0.176 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104425 -10.759122 -10.759122 2.3938019 0.25846381 -0.88346969 7.8064117 -10.759122 0 104500 -10.759156 -10.759156 0.072118747 0.071540473 0.015485838 0.12932993 -10.759156 0 104600 -10.759156 -10.759156 0.0062509809 -0.017556484 0.033043651 0.0032657755 -10.759156 0 104700 -10.759156 -10.759156 0.0040956062 -0.014284553 0.030661384 -0.004090013 -10.759156 0 104800 -10.759156 -10.759156 -0.012893977 -0.0090279806 -0.014066891 -0.015587059 -10.759156 0 104900 -10.759156 -10.759156 9.9584167e-08 -9.7976954e-08 -1.193522e-06 1.5902514e-06 -10.759156 0 104903 -10.759156 -10.759156 -7.0657238e-06 -3.8480024e-05 1.2290475e-05 4.9923774e-06 -10.759156 0 Loop time of 2.87438 on 1 procs for 478 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7591221483 -10.7591561796 -10.7591561796 Force two-norm initial, final = 0.0211775 1.07246e-07 Force max component initial, final = 0.0204918 1.01019e-07 Final line search alpha, max atom move = 1 1.01019e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.441 | 2.441 | 2.441 | 0.0 | 84.92 Neigh | 0.024474 | 0.024474 | 0.024474 | 0.0 | 0.85 Comm | 0.078513 | 0.078513 | 0.078513 | 0.0 | 2.73 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.03 Other | | 0.3292 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 104903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104903 -10.757216 -10.757216 2.5650675 -10.926582 10.892503 7.7292811 -10.757216 0 105000 -10.757259 -10.757259 -0.0074397324 -0.0014785053 -0.016748422 -0.0040922702 -10.757259 0 105100 -10.757259 -10.757259 0.0053933646 0.080843867 -0.035635076 -0.029028697 -10.757259 0 105200 -10.757259 -10.757259 -9.8720763e-05 -2.4626597e-05 7.1687018e-05 -0.00034322271 -10.757259 0 105259 -10.757259 -10.757259 -1.0721129e-07 5.9563407e-07 -4.395525e-07 -4.7771544e-07 -10.757259 0 Loop time of 2.14206 on 1 procs for 356 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7572156682 -10.7572593548 -10.7572593548 Force two-norm initial, final = 0.0455765 3.19684e-08 Force max component initial, final = 0.0286844 6.36386e-09 Final line search alpha, max atom move = 0.5 3.18193e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7206 | 1.7206 | 1.7206 | 0.0 | 80.32 Neigh | 0.022509 | 0.022509 | 0.022509 | 0.0 | 1.05 Comm | 0.033145 | 0.033145 | 0.033145 | 0.0 | 1.55 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.03 Other | | 0.365 | | | 17.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105259 -10.753928 -10.753928 4.5526458 -10.630786 10.449469 13.839254 -10.753928 0 105300 -10.754034 -10.754034 -0.046122706 -0.30412993 0.19687887 -0.031117053 -10.754034 0 105400 -10.754037 -10.754037 -0.016261856 -0.08588872 0.039673999 -0.0025708485 -10.754037 0 105500 -10.754037 -10.754037 0.10145129 0.070633248 0.14513536 0.088585268 -10.754037 0 105600 -10.754038 -10.754038 -0.011724267 0.029209777 -0.080438889 0.016056313 -10.754038 0 105700 -10.754038 -10.754038 -0.004132366 0.0017295028 0.0073013402 -0.021427941 -10.754038 0 105800 -10.754038 -10.754038 -0.003375694 -0.0032183183 -0.0042486562 -0.0026601075 -10.754038 0 105900 -10.754038 -10.754038 -0.00015103327 0.00018564343 -0.0023768395 0.0017380963 -10.754038 0 106000 -10.754038 -10.754038 -0.0020759261 -0.0014819819 -0.0045308863 -0.00021490999 -10.754038 0 106100 -10.754038 -10.754038 0.00028129107 0.00060569895 -0.00014612519 0.00038429946 -10.754038 0 106200 -10.754038 -10.754038 7.8753198e-05 2.8984204e-05 0.00019522789 1.2047506e-05 -10.754038 0 106227 -10.754038 -10.754038 0.00038664664 0.00027040548 0.0005875326 0.00030200184 -10.754038 0 Loop time of 5.77736 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7539278021 -10.7540377013 -10.7540377013 Force two-norm initial, final = 0.0540622 1.91431e-06 Force max component initial, final = 0.0363338 1.54244e-06 Final line search alpha, max atom move = 1 1.54244e-06 Iterations, force evaluations = 968 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9409 | 4.9409 | 4.9409 | 0.0 | 85.52 Neigh | 0.025799 | 0.025799 | 0.025799 | 0.0 | 0.45 Comm | 0.11625 | 0.11625 | 0.11625 | 0.0 | 2.01 Output | 0.020778 | 0.020778 | 0.020778 | 0.0 | 0.36 Modify | 0.022333 | 0.022333 | 0.022333 | 0.0 | 0.39 Other | | 0.6513 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 106227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106227 -10.750118 -10.750118 5.0481814 -9.8142185 9.1702755 15.788487 -10.750118 0 106300 -10.750253 -10.750253 -0.49556921 -0.73819048 -0.21750236 -0.53101478 -10.750253 0 106400 -10.750259 -10.750259 -0.061824228 -0.11014631 -0.1632877 0.087961331 -10.750259 0 106500 -10.75026 -10.75026 -0.020842563 -0.019082228 0.011751689 -0.055197151 -10.75026 0 106600 -10.75026 -10.75026 0.0033937241 0.0031009451 0.003078683 0.0040015442 -10.75026 0 106700 -10.75026 -10.75026 -0.00046133226 -0.001225705 -0.00093939061 0.00078109878 -10.75026 0 106800 -10.75026 -10.75026 2.5316059e-05 -0.00020072551 -0.0001580155 0.00043468918 -10.75026 0 106900 -10.75026 -10.75026 1.0027613e-05 -3.648466e-05 -4.1067674e-05 0.00010763517 -10.75026 0 106933 -10.75026 -10.75026 -3.7119755e-08 2.2383498e-07 -3.310246e-07 -4.1696529e-09 -10.75026 0 Loop time of 4.21773 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7501175391 -10.7502600735 -10.7502600735 Force two-norm initial, final = 0.0553162 3.23022e-08 Force max component initial, final = 0.0414576 6.31849e-09 Final line search alpha, max atom move = 0.5 3.15924e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6369 | 3.6369 | 3.6369 | 0.0 | 86.23 Neigh | 0.0042167 | 0.0042167 | 0.0042167 | 0.0 | 0.10 Comm | 0.08249 | 0.08249 | 0.08249 | 0.0 | 1.96 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0013666 | 0.0013666 | 0.0013666 | 0.0 | 0.03 Other | | 0.4925 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 106933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106933 -10.746386 -10.746386 5.3663397 -7.8508537 7.8044276 16.145445 -10.746386 0 107000 -10.746526 -10.746526 -0.062222087 -0.055929813 -0.067423208 -0.063313238 -10.746526 0 107100 -10.746529 -10.746529 -0.039717366 -0.042280592 -0.079396354 0.0025248486 -10.746529 0 107200 -10.746529 -10.746529 -0.0024644888 0.000171902 -0.0022289094 -0.0053364591 -10.746529 0 107300 -10.746529 -10.746529 -0.00035610299 -0.00018670819 -0.00023767481 -0.00064392596 -10.746529 0 107306 -10.746529 -10.746529 -1.2804948e-06 1.0216092e-05 6.6323462e-06 -2.0689923e-05 -10.746529 0 Loop time of 2.28685 on 1 procs for 373 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7463858241 -10.7465285838 -10.7465285838 Force two-norm initial, final = 0.0523511 4.32818e-07 Force max component initial, final = 0.0424022 1.11772e-07 Final line search alpha, max atom move = 0.5 5.58861e-08 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9482 | 1.9482 | 1.9482 | 0.0 | 85.19 Neigh | 0.0063863 | 0.0063863 | 0.0063863 | 0.0 | 0.28 Comm | 0.050407 | 0.050407 | 0.050407 | 0.0 | 2.20 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.03 Other | | 0.281 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107306 -10.743166 -10.743166 4.9004045 -5.964808 6.1952638 14.470758 -10.743166 0 107400 -10.743275 -10.743275 -0.38340478 -0.59446611 -0.38990104 -0.16584718 -10.743275 0 107500 -10.743277 -10.743277 0.063801373 -0.06319883 0.19920372 0.055399225 -10.743277 0 107600 -10.743277 -10.743277 0.016829797 -0.030523241 0.15055114 -0.069538511 -10.743277 0 107700 -10.743278 -10.743278 -0.018900262 -0.069037238 -0.071829377 0.08416583 -10.743278 0 107800 -10.743278 -10.743278 -0.0086910329 -0.026650842 -0.02662214 0.027199883 -10.743278 0 107900 -10.743278 -10.743278 -0.0055858154 -0.017277123 -0.011485626 0.012005303 -10.743278 0 108000 -10.743278 -10.743278 -0.0060684796 -0.012907307 -0.015160817 0.009862685 -10.743278 0 108084 -10.743278 -10.743278 -0.00045683912 -0.0010334937 -0.00020135555 -0.00013566815 -10.743278 0 Loop time of 4.69133 on 1 procs for 778 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7431657757 -10.7432776108 -10.7432776108 Force two-norm initial, final = 0.0450615 3.38685e-06 Force max component initial, final = 0.0380112 2.71553e-06 Final line search alpha, max atom move = 1 2.71553e-06 Iterations, force evaluations = 778 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9685 | 3.9685 | 3.9685 | 0.0 | 84.59 Neigh | 0.0258 | 0.0258 | 0.0258 | 0.0 | 0.55 Comm | 0.26041 | 0.26041 | 0.26041 | 0.0 | 5.55 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0015333 | 0.0015333 | 0.0015333 | 0.0 | 0.03 Other | | 0.4348 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 108084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108084 -10.740708 -10.740708 3.7891865 -4.257018 4.4591834 11.165394 -10.740708 0 108100 -10.740762 -10.740762 0.4143578 1.6403571 -0.39470859 -0.002575105 -10.740762 0 108200 -10.740774 -10.740774 -0.014597175 0.0086927661 -0.11471616 0.062231872 -10.740774 0 108300 -10.740775 -10.740775 -0.01593908 -0.019931455 0.042898051 -0.070783836 -10.740775 0 108400 -10.740775 -10.740775 0.0057289203 0.002853454 0.0086753898 0.005657917 -10.740775 0 108500 -10.740775 -10.740775 0.0023132716 0.003618766 0.0023627015 0.00095834724 -10.740775 0 108590 -10.740775 -10.740775 0.00069860204 0.0017901744 0.00023373727 7.1894443e-05 -10.740775 0 Loop time of 3.06609 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7407083153 -10.7407753694 -10.7407753694 Force two-norm initial, final = 0.0341701 5.58406e-06 Force max component initial, final = 0.0293339 4.70418e-06 Final line search alpha, max atom move = 1 4.70418e-06 Iterations, force evaluations = 506 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6321 | 2.6321 | 2.6321 | 0.0 | 85.85 Neigh | 0.020677 | 0.020677 | 0.020677 | 0.0 | 0.67 Comm | 0.13685 | 0.13685 | 0.13685 | 0.0 | 4.46 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.03 Other | | 0.2752 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 108590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108590 -10.739155 -10.739155 2.414838 -2.5783179 2.7214201 7.1014118 -10.739155 0 108600 -10.739176 -10.739176 -3.3784335 -4.5824305 -1.0646722 -4.4881978 -10.739176 0 108700 -10.739183 -10.739183 -0.0014452832 -0.013436531 -0.0052864691 0.014387151 -10.739183 0 108800 -10.739183 -10.739183 0.02126992 0.047725909 0.01087866 0.0052051914 -10.739183 0 108900 -10.739183 -10.739183 0.00045242004 -0.0017974417 0.012292119 -0.0091374176 -10.739183 0 109000 -10.739183 -10.739183 -0.010778831 -0.010637244 -0.0098093069 -0.011889942 -10.739183 0 109100 -10.739183 -10.739183 -0.00073374476 -0.0015414099 0.0021855511 -0.0028453755 -10.739183 0 109200 -10.739183 -10.739183 0.00010276702 5.2899087e-05 0.00027151879 -1.6116818e-05 -10.739183 0 109268 -10.739183 -10.739183 -8.6214874e-05 -0.0002863794 1.3487594e-05 1.4247181e-05 -10.739183 0 Loop time of 4.03787 on 1 procs for 678 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7391551888 -10.7391830834 -10.7391830834 Force two-norm initial, final = 0.0215325 7.56189e-07 Force max component initial, final = 0.0186595 7.52585e-07 Final line search alpha, max atom move = 1 7.52585e-07 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4397 | 3.4397 | 3.4397 | 0.0 | 85.19 Neigh | 0.023656 | 0.023656 | 0.023656 | 0.0 | 0.59 Comm | 0.15836 | 0.15836 | 0.15836 | 0.0 | 3.92 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.017605 | 0.017605 | 0.017605 | 0.0 | 0.44 Other | | 0.3983 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 109268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109268 -10.738594 -10.738594 1.0907434 -0.72288666 1.0152473 2.9798695 -10.738594 0 109300 -10.738599 -10.738599 0.011972462 0.021949362 -0.0049012675 0.018869292 -10.738599 0 109400 -10.738599 -10.738599 -0.010714633 -0.0078888504 0.007540534 -0.031795582 -10.738599 0 109500 -10.738599 -10.738599 -0.020260701 -0.022326758 -0.015699906 -0.022755439 -10.738599 0 109600 -10.738599 -10.738599 -0.0090742849 -0.012079303 -0.02018072 0.0050371688 -10.738599 0 109700 -10.738599 -10.738599 0.00018858041 -0.0031276142 -0.0024417595 0.0061351149 -10.738599 0 109800 -10.738599 -10.738599 7.2601275e-07 -5.9756697e-06 3.0966086e-06 5.0570994e-06 -10.738599 0 109829 -10.738599 -10.738599 4.8452454e-07 2.0152473e-06 -2.5452011e-06 1.9835274e-06 -10.738599 0 Loop time of 3.35214 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7385943473 -10.7385994442 -10.7385994442 Force two-norm initial, final = 0.00867807 1.71122e-08 Force max component initial, final = 0.00783056 6.68856e-09 Final line search alpha, max atom move = 1 6.68856e-09 Iterations, force evaluations = 561 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.935 | 2.935 | 2.935 | 0.0 | 87.56 Neigh | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.03 Comm | 0.080945 | 0.080945 | 0.080945 | 0.0 | 2.41 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.03 Other | | 0.3337 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 109829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109829 -10.739046 -10.739046 -0.45632492 0.83618996 -0.65183091 -1.5533338 -10.739046 0 109900 -10.739048 -10.739048 -0.0027039623 -0.0089785968 -0.0070352925 0.0079020024 -10.739048 0 110000 -10.739048 -10.739048 -0.0012418327 -0.0011106813 -0.0015986676 -0.0010161493 -10.739048 0 110100 -10.739048 -10.739048 0.0015992521 0.0018626917 0.001774489 0.0011605756 -10.739048 0 110190 -10.739048 -10.739048 2.9091501e-05 2.698239e-05 3.0451717e-05 2.9840398e-05 -10.739048 0 Loop time of 2.14599 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7390458218 -10.7390484146 -10.7390484146 Force two-norm initial, final = 0.00510177 1.63889e-07 Force max component initial, final = 0.00408205 8.0024e-08 Final line search alpha, max atom move = 0.5 4.0012e-08 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8241 | 1.8241 | 1.8241 | 0.0 | 85.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065715 | 0.065715 | 0.065715 | 0.0 | 3.06 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.03 Other | | 0.2553 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 110190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110190 -10.740477 -10.740477 -2.1273245 2.128322 -2.2844338 -6.2258616 -10.740477 0 110200 -10.740492 -10.740492 -1.1797146 -2.3916817 -1.7445693 0.59710701 -10.740492 0 110300 -10.740499 -10.740499 -0.021348458 0.0022116634 -0.1029566 0.036699558 -10.740499 0 110400 -10.740499 -10.740499 -0.050187105 -0.05408935 -0.042102756 -0.054369211 -10.740499 0 110500 -10.740499 -10.740499 9.4410254e-05 2.8928075e-05 0.00034012107 -8.5818379e-05 -10.740499 0 110545 -10.740499 -10.740499 -1.5260558e-08 5.4767351e-07 -2.2050592e-06 1.611604e-06 -10.740499 0 Loop time of 2.11778 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7404774973 -10.7404990058 -10.7404990058 Force two-norm initial, final = 0.0186634 1.38147e-07 Force max component initial, final = 0.0163608 3.182e-08 Final line search alpha, max atom move = 0.5 1.591e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.745 | 1.745 | 1.745 | 0.0 | 82.40 Neigh | 0.0031657 | 0.0031657 | 0.0031657 | 0.0 | 0.15 Comm | 0.11047 | 0.11047 | 0.11047 | 0.0 | 5.22 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.03 Other | | 0.2584 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 110545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110545 -10.742825 -10.742825 -3.4502118 3.6690595 -3.8894325 -10.130262 -10.742825 0 110600 -10.742879 -10.742879 -0.17355008 -0.54169875 0.10339348 -0.082344965 -10.742879 0 110700 -10.742881 -10.742881 -0.099272683 0.046914867 -0.069967327 -0.27476559 -10.742881 0 110800 -10.742881 -10.742881 -0.10686768 -0.0061184641 -0.015373229 -0.29911135 -10.742881 0 110900 -10.742882 -10.742882 0.0093316669 -0.015473577 -0.0014087146 0.044877292 -10.742882 0 111000 -10.742882 -10.742882 0.018685908 0.047558108 0.0026003217 0.0058992946 -10.742882 0 111100 -10.742882 -10.742882 0.00039749612 0.00025079118 0.0003777164 0.00056398078 -10.742882 0 111200 -10.742882 -10.742882 1.6521486e-05 -0.00017454509 9.7948666e-05 0.00012616089 -10.742882 0 111251 -10.742882 -10.742882 -6.5935105e-10 -3.7130421e-08 1.7799195e-07 -1.4283959e-07 -10.742882 0 Loop time of 4.26217 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7428249705 -10.7428819518 -10.7428819518 Force two-norm initial, final = 0.0306783 9.18655e-09 Force max component initial, final = 0.0266189 2.22432e-09 Final line search alpha, max atom move = 0.5 1.11216e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5697 | 3.5697 | 3.5697 | 0.0 | 83.75 Neigh | 0.0053184 | 0.0053184 | 0.0053184 | 0.0 | 0.12 Comm | 0.119 | 0.119 | 0.119 | 0.0 | 2.79 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.058527 | 0.058527 | 0.058527 | 0.0 | 1.37 Other | | 0.5094 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 111251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111251 -10.745958 -10.745958 -4.5266503 5.2068084 -5.4606847 -13.326075 -10.745958 0 111300 -10.746055 -10.746055 -0.06450683 -0.079531016 -0.04084345 -0.073146023 -10.746055 0 111400 -10.746058 -10.746058 -0.090211834 -0.012416087 -0.15159722 -0.10662219 -10.746058 0 111500 -10.746058 -10.746058 -0.058112343 -0.10665474 -0.0080157444 -0.059666542 -10.746058 0 111600 -10.746058 -10.746058 -0.014927989 -0.0039654153 -0.029141995 -0.011676556 -10.746058 0 111700 -10.746058 -10.746058 0.00045731812 0.00020282478 0.00084059252 0.00032853706 -10.746058 0 111800 -10.746058 -10.746058 0.00022399556 -8.0038631e-05 0.0004649172 0.0002871081 -10.746058 0 111899 -10.746058 -10.746058 -6.1076521e-05 -9.8035892e-05 4.233249e-06 -8.942692e-05 -10.746058 0 Loop time of 3.90182 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7459579707 -10.7460579311 -10.7460579311 Force two-norm initial, final = 0.0409906 3.52109e-07 Force max component initial, final = 0.0350118 2.575e-07 Final line search alpha, max atom move = 1 2.575e-07 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3094 | 3.3094 | 3.3094 | 0.0 | 84.82 Neigh | 0.045118 | 0.045118 | 0.045118 | 0.0 | 1.16 Comm | 0.14138 | 0.14138 | 0.14138 | 0.0 | 3.62 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.03 Other | | 0.4045 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 111899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111899 -10.749644 -10.749644 -5.2184809 6.7258382 -6.9676577 -15.413623 -10.749644 0 111900 -10.749652 -10.749652 3.0201269 5.9187341 1.5002411 1.6414055 -10.749652 0 112000 -10.74978 -10.74978 0.042868471 0.064600288 0.024381612 0.039623513 -10.74978 0 112100 -10.74978 -10.74978 0.011760494 0.021984934 0.036871605 -0.023575056 -10.74978 0 112200 -10.74978 -10.74978 0.01243113 0.0073046594 0.014200334 0.015788396 -10.74978 0 112300 -10.74978 -10.74978 0.00032857412 0.00059873181 0.00059993802 -0.00021294746 -10.74978 0 112315 -10.74978 -10.74978 0.00017014095 -0.00011718685 5.1850642e-05 0.00057575905 -10.74978 0 Loop time of 2.52122 on 1 procs for 416 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7496443443 -10.7497803178 -10.7497803178 Force two-norm initial, final = 0.0486799 1.60858e-06 Force max component initial, final = 0.0404895 1.51253e-06 Final line search alpha, max atom move = 1 1.51253e-06 Iterations, force evaluations = 416 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1442 | 2.1442 | 2.1442 | 0.0 | 85.05 Neigh | 0.063662 | 0.063662 | 0.063662 | 0.0 | 2.53 Comm | 0.051841 | 0.051841 | 0.051841 | 0.0 | 2.06 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.021092 | 0.021092 | 0.021092 | 0.0 | 0.84 Other | | 0.2402 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 112315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112315 -10.753504 -10.753504 -5.3431568 8.1705635 -8.3403425 -15.859691 -10.753504 0 112400 -10.753651 -10.753651 0.061932233 -0.11926492 0.38204234 -0.07698072 -10.753651 0 112500 -10.753651 -10.753651 -0.0074758898 -0.016364443 0.022852003 -0.028915229 -10.753651 0 112600 -10.753651 -10.753651 -0.001802823 0.00194625 -0.0033830749 -0.0039716441 -10.753651 0 112642 -10.753651 -10.753651 -6.1477445e-06 7.4841469e-05 -0.00021457029 0.00012128559 -10.753651 0 Loop time of 2.00682 on 1 procs for 327 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.753504143 -10.753650989 -10.753650989 Force two-norm initial, final = 0.0525799 1.29788e-06 Force max component initial, final = 0.0416532 5.63505e-07 Final line search alpha, max atom move = 1 5.63505e-07 Iterations, force evaluations = 327 653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7201 | 1.7201 | 1.7201 | 0.0 | 85.71 Neigh | 0.042139 | 0.042139 | 0.042139 | 0.0 | 2.10 Comm | 0.073384 | 0.073384 | 0.073384 | 0.0 | 3.66 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.03 Other | | 0.1704 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 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 : 112642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112642 -10.756982 -10.756982 -4.3997051 10.107804 -9.4083162 -13.898603 -10.756982 0 112700 -10.757096 -10.757096 -0.10093709 0.27405236 0.12133064 -0.69819425 -10.757096 0 112800 -10.757098 -10.757098 -0.090950412 -0.19460138 -0.17738336 0.099133501 -10.757098 0 112900 -10.757099 -10.757099 -0.11639889 -0.049064236 -0.080014777 -0.22011767 -10.757099 0 113000 -10.757099 -10.757099 0.065076395 0.13928435 -0.080162825 0.13610766 -10.757099 0 113100 -10.757099 -10.757099 -1.6167306e-05 -7.0654077e-05 9.9566754e-05 -7.7414594e-05 -10.757099 0 113200 -10.757099 -10.757099 -0.0017403822 -0.001858708 0.0019091022 -0.0052715407 -10.757099 0 113300 -10.757099 -10.757099 0.00085644141 0.00064187254 0.00030146876 0.0016259829 -10.757099 0 113351 -10.757099 -10.757099 6.9187674e-07 7.7650283e-06 1.1842898e-05 -1.7532297e-05 -10.757099 0 Loop time of 4.26635 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7569820918 -10.7570993047 -10.7570993047 Force two-norm initial, final = 0.0521215 2.29032e-07 Force max component initial, final = 0.0364956 4.96846e-08 Final line search alpha, max atom move = 0.5 2.48423e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5785 | 3.5785 | 3.5785 | 0.0 | 83.88 Neigh | 0.025784 | 0.025784 | 0.025784 | 0.0 | 0.60 Comm | 0.16803 | 0.16803 | 0.16803 | 0.0 | 3.94 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.021675 | 0.021675 | 0.021675 | 0.0 | 0.51 Other | | 0.4721 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 113351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113351 -10.75933 -10.75933 -2.9902675 10.648468 -10.376722 -9.2425488 -10.75933 0 113400 -10.759387 -10.759387 0.099705895 0.29975819 0.24328179 -0.24392229 -10.759387 0 113500 -10.759388 -10.759388 0.042459718 0.042589873 0.044351361 0.040437919 -10.759388 0 113600 -10.759388 -10.759388 0.017804339 0.012702985 0.010990559 0.029719474 -10.759388 0 113700 -10.759388 -10.759388 0.0097182837 0.00033747087 0.0028161358 0.026001244 -10.759388 0 113800 -10.759388 -10.759388 -0.0026750289 -0.0017375339 -0.0036565448 -0.002631008 -10.759388 0 113900 -10.759388 -10.759388 0.00072867537 0.0011040375 0.00035607017 0.00072591843 -10.759388 0 113924 -10.759388 -10.759388 -0.00029039053 -0.00057424816 0.00035083881 -0.00064776225 -10.759388 0 Loop time of 3.46051 on 1 procs for 573 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7593301455 -10.7593883835 -10.7593883835 Force two-norm initial, final = 0.0463144 2.52778e-06 Force max component initial, final = 0.0279567 1.70074e-06 Final line search alpha, max atom move = 1 1.70074e-06 Iterations, force evaluations = 573 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9888 | 2.9888 | 2.9888 | 0.0 | 86.37 Neigh | 0.004266 | 0.004266 | 0.004266 | 0.0 | 0.12 Comm | 0.10238 | 0.10238 | 0.10238 | 0.0 | 2.96 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.03 Other | | 0.3637 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 113924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113924 -10.759701 -10.759701 -0.59194512 10.121241 -10.507125 -1.3899518 -10.759701 0 114000 -10.759713 -10.759713 0.021027726 0.043800714 -0.0019441602 0.021226623 -10.759713 0 114100 -10.759713 -10.759713 0.0059226885 0.0064920708 -0.00034980329 0.011625798 -10.759713 0 114200 -10.759713 -10.759713 0.015566297 0.042834169 -0.018217656 0.022082378 -10.759713 0 114300 -10.759713 -10.759713 -0.01312403 0.011356891 -0.077126911 0.026397929 -10.759713 0 114400 -10.759713 -10.759713 -0.0028664822 -0.000955502 -0.0075625413 -8.140331e-05 -10.759713 0 114500 -10.759713 -10.759713 -9.1976364e-05 -6.1225535e-05 -9.5798488e-05 -0.00011890507 -10.759713 0 114600 -10.759713 -10.759713 -2.0961331e-05 -3.6068712e-06 5.0534394e-06 -6.4330563e-05 -10.759713 0 114631 -10.759713 -10.759713 -5.3735574e-08 1.4772827e-07 -6.6942596e-08 -2.419924e-07 -10.759713 0 Loop time of 4.24352 on 1 procs for 707 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7597009381 -10.7597133498 -10.7597133498 Force two-norm initial, final = 0.0385163 1.47364e-08 Force max component initial, final = 0.0275827 3.86194e-09 Final line search alpha, max atom move = 0.5 1.93097e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5481 | 3.5481 | 3.5481 | 0.0 | 83.61 Neigh | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.03 Comm | 0.17186 | 0.17186 | 0.17186 | 0.0 | 4.05 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0013762 | 0.0013762 | 0.0013762 | 0.0 | 0.03 Other | | 0.5209 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114631 -10.757418 -10.757418 3.2168671 9.7512669 -9.5695704 9.4689049 -10.757418 0 114700 -10.757477 -10.757477 -0.11574403 -0.26806773 -0.10326635 0.024101991 -10.757477 0 114800 -10.757478 -10.757478 -0.039734489 -0.026161605 -0.0078925293 -0.085149333 -10.757478 0 114900 -10.757478 -10.757478 0.021659684 0.062413737 0.026299113 -0.023733799 -10.757478 0 115000 -10.757478 -10.757478 0.006886224 0.0072376763 -0.00040915003 0.013830146 -10.757478 0 115092 -10.757478 -10.757478 -0.00030364129 -0.00029420981 -0.00025588465 -0.00036082942 -10.757478 0 Loop time of 2.7843 on 1 procs for 461 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7574178165 -10.7574778697 -10.7574778697 Force two-norm initial, final = 0.0440602 2.6359e-06 Force max component initial, final = 0.025598 9.47167e-07 Final line search alpha, max atom move = 1 9.47167e-07 Iterations, force evaluations = 461 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3263 | 2.3263 | 2.3263 | 0.0 | 83.55 Neigh | 0.0032473 | 0.0032473 | 0.0032473 | 0.0 | 0.12 Comm | 0.12671 | 0.12671 | 0.12671 | 0.0 | 4.55 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.021328 | 0.021328 | 0.021328 | 0.0 | 0.77 Other | | 0.3066 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 115092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115092 -10.752307 -10.752307 7.178747 8.183884 -8.1868288 21.539186 -10.752307 0 115100 -10.752499 -10.752499 6.1181433 11.063842 10.013801 -2.7232131 -10.752499 0 115200 -10.752553 -10.752553 -0.11935353 -0.68603367 0.19459185 0.13338122 -10.752553 0 115300 -10.752556 -10.752556 0.29983613 0.36295544 0.48463425 0.051918696 -10.752556 0 115400 -10.752557 -10.752557 -0.12895617 0.12587971 -0.44666223 -0.066085978 -10.752557 0 115500 -10.752559 -10.752559 -0.043667662 -0.016066182 -0.053902821 -0.061033982 -10.752559 0 115600 -10.752559 -10.752559 -0.00085343603 0.00093121749 0.0022903192 -0.0057818448 -10.752559 0 115700 -10.752559 -10.752559 0.00024298517 0.00012563747 0.00029732808 0.00030598997 -10.752559 0 115745 -10.752559 -10.752559 3.4271904e-06 -6.0342049e-06 4.2086642e-06 1.2107112e-05 -10.752559 0 Loop time of 3.93937 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7523070346 -10.7525586825 -10.7525586825 Force two-norm initial, final = 0.0655368 5.04222e-08 Force max component initial, final = 0.0565483 3.17824e-08 Final line search alpha, max atom move = 1 3.17824e-08 Iterations, force evaluations = 653 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3818 | 3.3818 | 3.3818 | 0.0 | 85.85 Neigh | 0.025776 | 0.025776 | 0.025776 | 0.0 | 0.65 Comm | 0.14169 | 0.14169 | 0.14169 | 0.0 | 3.60 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 0.03 Other | | 0.3886 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 115745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115745 -10.744844 -10.744844 10.743587 5.902099 -6.3922378 32.720899 -10.744844 0 115800 -10.745375 -10.745375 -0.36932232 -0.35114547 -0.16709442 -0.58972707 -10.745375 0 115900 -10.745387 -10.745387 -0.066768112 -0.1075558 -0.20954588 0.11679735 -10.745387 0 116000 -10.745387 -10.745387 0.04779886 0.096697341 -0.026153441 0.072852682 -10.745387 0 116100 -10.745387 -10.745387 -0.075060716 -0.085166317 -0.070448103 -0.069567729 -10.745387 0 116200 -10.745387 -10.745387 -0.0042805173 -0.0048806758 -0.0030030221 -0.004957854 -10.745387 0 116300 -10.745387 -10.745387 0.00031390233 3.67574e-05 0.00061125244 0.00029369715 -10.745387 0 116400 -10.745387 -10.745387 -5.2829225e-05 -3.1112805e-05 3.3936578e-05 -0.00016131145 -10.745387 0 116469 -10.745387 -10.745387 3.394895e-05 6.7047491e-05 6.7626652e-05 -3.2827295e-05 -10.745387 0 Loop time of 4.38385 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7448439554 -10.7453873365 -10.7453873365 Force two-norm initial, final = 0.0910645 2.79149e-07 Force max component initial, final = 0.0859248 1.77673e-07 Final line search alpha, max atom move = 1 1.77673e-07 Iterations, force evaluations = 724 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7208 | 3.7208 | 3.7208 | 0.0 | 84.88 Neigh | 0.066891 | 0.066891 | 0.066891 | 0.0 | 1.53 Comm | 0.10388 | 0.10388 | 0.10388 | 0.0 | 2.37 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.03 Other | | 0.4906 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 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 : 116469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116469 -10.735949 -10.735949 13.080008 3.1472662 -4.8829713 40.975728 -10.735949 0 116500 -10.736704 -10.736704 -0.1140023 -0.45201111 -0.26177141 0.3717756 -10.736704 0 116600 -10.736764 -10.736764 0.57723381 1.0116835 0.27449135 0.44552661 -10.736764 0 116700 -10.736764 -10.736764 -0.020306285 -0.07115317 0.0067332555 0.0035010598 -10.736764 0 116800 -10.736765 -10.736765 0.002501794 0.0036162304 0.0024021 0.0014870515 -10.736765 0 116900 -10.736765 -10.736765 0.0059966565 0.0070836755 0.0089627577 0.0019435362 -10.736765 0 117000 -10.736765 -10.736765 -6.5682151e-05 0.00031158018 -0.00037889642 -0.00012973021 -10.736765 0 117100 -10.736765 -10.736765 -0.00016216761 -0.00010738151 -0.00025816514 -0.00012095619 -10.736765 0 117175 -10.736765 -10.736765 -2.2203506e-08 7.1402606e-08 1.59606e-08 -1.5397372e-07 -10.736765 0 Loop time of 4.31188 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7359491893 -10.7367645437 -10.7367645437 Force two-norm initial, final = 0.111398 1.76762e-08 Force max component initial, final = 0.107641 4.67606e-09 Final line search alpha, max atom move = 0.5 2.33803e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6363 | 3.6363 | 3.6363 | 0.0 | 84.33 Neigh | 0.093645 | 0.093645 | 0.093645 | 0.0 | 2.17 Comm | 0.099887 | 0.099887 | 0.099887 | 0.0 | 2.32 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.021767 | 0.021767 | 0.021767 | 0.0 | 0.50 Other | | 0.46 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117175 -10.72658 -10.72658 14.464339 0.93134587 -3.1678287 45.629499 -10.72658 0 117200 -10.727459 -10.727459 3.3634256 -4.0583144 6.0877755 8.0608156 -10.727459 0 117300 -10.727548 -10.727548 0.40237904 0.51257414 0.37160808 0.32295489 -10.727548 0 117400 -10.727551 -10.727551 0.30364235 0.36850784 0.18914379 0.3532754 -10.727551 0 117500 -10.727554 -10.727554 0.17761558 0.19965927 0.034604112 0.29858335 -10.727554 0 117600 -10.72756 -10.72756 -0.01309929 -0.031336615 0.033008566 -0.04096982 -10.72756 0 117700 -10.72756 -10.72756 -0.0019151955 -0.0083299898 -0.0063631949 0.0089475981 -10.72756 0 117800 -10.72756 -10.72756 0.0022027824 0.0049880327 -0.0012258406 0.002846155 -10.72756 0 117900 -10.72756 -10.72756 -0.0061007518 -0.0024254803 -0.0095045492 -0.0063722259 -10.72756 0 118000 -10.72756 -10.72756 0.00038774941 0.0003105258 0.0004944662 0.00035825624 -10.72756 0 118100 -10.72756 -10.72756 -6.4461227e-05 -0.00011348258 -5.0656577e-05 -2.924452e-05 -10.72756 0 118101 -10.72756 -10.72756 3.0004918e-05 -4.9750768e-05 7.4688172e-05 6.507735e-05 -10.72756 0 Loop time of 5.64468 on 1 procs for 926 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7265803542 -10.727559679 -10.727559679 Force two-norm initial, final = 0.123149 2.91846e-07 Force max component initial, final = 0.119922 1.96396e-07 Final line search alpha, max atom move = 1 1.96396e-07 Iterations, force evaluations = 926 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8592 | 4.8592 | 4.8592 | 0.0 | 86.08 Neigh | 0.094458 | 0.094458 | 0.094458 | 0.0 | 1.67 Comm | 0.12763 | 0.12763 | 0.12763 | 0.0 | 2.26 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.01 Modify | 0.022268 | 0.022268 | 0.022268 | 0.0 | 0.39 Other | | 0.5408 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 24 Dangerous builds = 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 : 118101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118101 -10.717469 -10.717469 14.722925 -0.75523903 -1.8058519 46.729865 -10.717469 0 118200 -10.718471 -10.718471 -0.19580015 -0.37058681 -0.074396618 -0.14241702 -10.718471 0 118300 -10.718474 -10.718474 -0.018658102 0.072878917 -0.11708429 -0.011768938 -10.718474 0 118400 -10.718475 -10.718475 -0.088278012 -0.1032482 -0.12566128 -0.035924551 -10.718475 0 118500 -10.718475 -10.718475 0.0074334066 0.016246606 0.0090506202 -0.0029970065 -10.718475 0 118600 -10.718475 -10.718475 -0.0015112104 -0.0024108331 -0.0032906477 0.0011678496 -10.718475 0 118700 -10.718475 -10.718475 0.0010114945 0.001852521 0.0023711929 -0.0011892303 -10.718475 0 118800 -10.718475 -10.718475 -0.00016896803 -0.00052762588 -0.00027585507 0.00029657686 -10.718475 0 118832 -10.718475 -10.718475 -3.9583698e-07 2.0706172e-05 5.8442877e-05 -8.033656e-05 -10.718475 0 Loop time of 4.4768 on 1 procs for 731 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7174686206 -10.7184746836 -10.7184746836 Force two-norm initial, final = 0.12588 3.30958e-07 Force max component initial, final = 0.12288 2.11234e-07 Final line search alpha, max atom move = 0.5 1.05617e-07 Iterations, force evaluations = 731 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7718 | 3.7718 | 3.7718 | 0.0 | 84.25 Neigh | 0.049688 | 0.049688 | 0.049688 | 0.0 | 1.11 Comm | 0.14961 | 0.14961 | 0.14961 | 0.0 | 3.34 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.01 Modify | 0.0014517 | 0.0014517 | 0.0014517 | 0.0 | 0.03 Other | | 0.5039 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 118832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118832 -10.709065 -10.709065 14.034403 -1.9370885 -0.96476197 45.00506 -10.709065 0 118900 -10.709977 -10.709977 0.18143486 0.20536852 0.13760229 0.20133376 -10.709977 0 119000 -10.709988 -10.709988 -0.0090613122 0.030098129 -0.076579516 0.01929745 -10.709988 0 119100 -10.709989 -10.709989 0.012811677 0.016619639 0.010174099 0.011641294 -10.709989 0 119200 -10.709989 -10.709989 -0.029635659 -0.03368207 -0.027021638 -0.028203268 -10.709989 0 119300 -10.709989 -10.709989 -0.0050554788 0.00081184303 -0.0028699001 -0.013108379 -10.709989 0 119400 -10.709989 -10.709989 0.0010586874 -0.00086828021 0.0061493814 -0.0021050391 -10.709989 0 119500 -10.709989 -10.709989 0.00011633162 0.00016704806 9.2695458e-05 8.9251353e-05 -10.709989 0 119538 -10.709989 -10.709989 9.4704294e-09 6.9451744e-07 -7.4580814e-07 7.9701992e-08 -10.709989 0 Loop time of 4.31879 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.70906544 -10.709988691 -10.709988691 Force two-norm initial, final = 0.121245 3.37544e-08 Force max component initial, final = 0.118413 7.28622e-09 Final line search alpha, max atom move = 0.5 3.64311e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7112 | 3.7112 | 3.7112 | 0.0 | 85.93 Neigh | 0.054307 | 0.054307 | 0.054307 | 0.0 | 1.26 Comm | 0.12018 | 0.12018 | 0.12018 | 0.0 | 2.78 Output | 0.020691 | 0.020691 | 0.020691 | 0.0 | 0.48 Modify | 0.001447 | 0.001447 | 0.001447 | 0.0 | 0.03 Other | | 0.411 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119538 -10.701595 -10.701595 12.707122 -2.829544 -0.42201121 41.37292 -10.701595 0 119600 -10.702354 -10.702354 -2.8212058 -3.2589818 -1.0161989 -4.1884368 -10.702354 0 119700 -10.702373 -10.702373 0.0089291724 -0.060762399 0.13712229 -0.049572373 -10.702373 0 119800 -10.702373 -10.702373 -0.02011389 -0.0075378056 -0.015359689 -0.037444175 -10.702373 0 119900 -10.702373 -10.702373 -0.001083212 0.0034265524 -0.0047182621 -0.0019579263 -10.702373 0 120000 -10.702373 -10.702373 -0.0030231029 -0.0015265639 -0.0062232922 -0.0013194526 -10.702373 0 120100 -10.702373 -10.702373 -0.00022760598 -0.00038238175 9.2309677e-05 -0.00039274585 -10.702373 0 120174 -10.702373 -10.702373 -1.9792301e-05 -2.489236e-06 -4.5718521e-05 -1.1169148e-05 -10.702373 0 Loop time of 3.8943 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7015950313 -10.7023732643 -10.7023732643 Force two-norm initial, final = 0.111579 1.83236e-07 Force max component initial, final = 0.108919 1.20417e-07 Final line search alpha, max atom move = 1 1.20417e-07 Iterations, force evaluations = 636 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2733 | 3.2733 | 3.2733 | 0.0 | 84.05 Neigh | 0.070195 | 0.070195 | 0.070195 | 0.0 | 1.80 Comm | 0.16226 | 0.16226 | 0.16226 | 0.0 | 4.17 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.03 Other | | 0.3871 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 120174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120174 -10.695153 -10.695153 11.369712 -2.9051298 -0.057151643 37.071419 -10.695153 0 120200 -10.695721 -10.695721 -9.1544757 -10.709229 -12.20534 -4.548858 -10.695721 0 120300 -10.695774 -10.695774 -0.12594173 -0.26025607 0.39750857 -0.51507771 -10.695774 0 120400 -10.695774 -10.695774 -0.053918709 0.004379675 -0.078467001 -0.087668801 -10.695774 0 120500 -10.695774 -10.695774 -0.016856578 -0.02645794 -0.029648291 0.0055364977 -10.695774 0 120600 -10.695774 -10.695774 -0.00021868188 -0.021615255 -0.0010715812 0.02203079 -10.695774 0 120700 -10.695774 -10.695774 -0.00034078802 -0.0015943658 -0.0028236035 0.0033956052 -10.695774 0 120800 -10.695774 -10.695774 -5.6703443e-05 -0.00028177257 -0.00116136 0.0012730222 -10.695774 0 120843 -10.695774 -10.695774 0.00010339526 3.1583863e-05 0.00021148404 6.7117875e-05 -10.695774 0 Loop time of 4.09714 on 1 procs for 669 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.695153485 -10.6957742351 -10.6957742351 Force two-norm initial, final = 0.100005 6.38873e-07 Force max component initial, final = 0.0976486 5.5731e-07 Final line search alpha, max atom move = 1 5.5731e-07 Iterations, force evaluations = 669 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3282 | 3.3282 | 3.3282 | 0.0 | 81.23 Neigh | 0.086461 | 0.086461 | 0.086461 | 0.0 | 2.11 Comm | 0.17974 | 0.17974 | 0.17974 | 0.0 | 4.39 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0013044 | 0.0013044 | 0.0013044 | 0.0 | 0.03 Other | | 0.5012 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 24 Dangerous builds = 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 : 120843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120843 -10.689763 -10.689763 9.9928943 -2.392097 0.14173674 32.229043 -10.689763 0 120900 -10.69022 -10.69022 0.064751035 -0.66103234 -0.16585891 1.0211444 -10.69022 0 121000 -10.690227 -10.690227 -0.11131623 -0.29896037 0.076903218 -0.11189153 -10.690227 0 121100 -10.690228 -10.690228 -0.093658226 -0.072074332 -0.23854422 0.029643874 -10.690228 0 121200 -10.69023 -10.69023 0.14906389 -0.058241326 1.4036667 -0.89823368 -10.69023 0 121300 -10.690231 -10.690231 -0.0079338865 -0.0063813122 0.013170289 -0.030590636 -10.690231 0 121400 -10.690231 -10.690231 -0.0073661773 -0.0046352469 -0.00020566001 -0.017257625 -10.690231 0 121500 -10.690231 -10.690231 -0.01273265 -0.0094024179 -0.0093954433 -0.019400089 -10.690231 0 121600 -10.690231 -10.690231 -0.0041208324 -0.0057289325 -0.0046301794 -0.0020033853 -10.690231 0 121700 -10.690231 -10.690231 2.4096757e-05 5.0663659e-05 1.547429e-05 6.1523228e-06 -10.690231 0 121800 -10.690231 -10.690231 -1.2710232e-07 -4.1984388e-07 -1.8253958e-07 2.2107651e-07 -10.690231 0 121899 -10.690231 -10.690231 1.762456e-10 -2.0218266e-09 -1.0213124e-10 2.6526946e-09 -10.690231 0 Loop time of 6.40823 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6897630502 -10.6902312536 -10.6902312536 Force two-norm initial, final = 0.0868856 1.00229e-11 Force max component initial, final = 0.084937 6.99099e-12 Final line search alpha, max atom move = 0.5 3.4955e-12 Iterations, force evaluations = 1056 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4121 | 5.4121 | 5.4121 | 0.0 | 84.46 Neigh | 0.091645 | 0.091645 | 0.091645 | 0.0 | 1.43 Comm | 0.21772 | 0.21772 | 0.21772 | 0.0 | 3.40 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.01 Modify | 0.0020742 | 0.0020742 | 0.0020742 | 0.0 | 0.03 Other | | 0.6844 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 26 Dangerous builds = 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 : 121899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121899 -10.685397 -10.685397 7.8697698 -2.5195386 0.18104174 25.947806 -10.685397 0 121900 -10.685412 -10.685412 -4.7717345 -6.1287703 -5.2062467 -2.9801866 -10.685412 0 122000 -10.68571 -10.68571 -0.13145716 -0.1890542 0.11396804 -0.31928532 -10.68571 0 122100 -10.685711 -10.685711 -0.019767349 0.022261495 -0.12801818 0.046454637 -10.685711 0 122200 -10.685711 -10.685711 0.010241292 0.00090610129 0.084846805 -0.05502903 -10.685711 0 122300 -10.685713 -10.685713 0.0066126216 0.036369062 -0.0031459757 -0.013385222 -10.685713 0 122400 -10.685713 -10.685713 0.0012034171 0.0020261784 8.8628384e-05 0.0014954445 -10.685713 0 122500 -10.685713 -10.685713 0.0010867737 0.0021502538 -0.0010831228 0.0021931902 -10.685713 0 122600 -10.685713 -10.685713 9.1075972e-05 -1.0293528e-05 0.00011117181 0.00017234964 -10.685713 0 122605 -10.685713 -10.685713 -1.62623e-07 -1.9171198e-07 -7.3323438e-08 -2.2283358e-07 -10.685713 0 Loop time of 4.26471 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6853967914 -10.6857126922 -10.6857126922 Force two-norm initial, final = 0.0701423 4.04576e-08 Force max component initial, final = 0.0684151 1.07124e-08 Final line search alpha, max atom move = 0.5 5.3562e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7272 | 3.7272 | 3.7272 | 0.0 | 87.40 Neigh | 0.066727 | 0.066727 | 0.066727 | 0.0 | 1.56 Comm | 0.046212 | 0.046212 | 0.046212 | 0.0 | 1.08 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0013709 | 0.0013709 | 0.0013709 | 0.0 | 0.03 Other | | 0.4229 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 122605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122605 -10.681962 -10.681962 6.0120791 -2.3077933 0.1815254 20.162505 -10.681962 0 122700 -10.682158 -10.682158 0.12618982 0.25347106 -0.0087118164 0.1338102 -10.682158 0 122800 -10.68216 -10.68216 -0.14065219 -0.091990316 -0.14229165 -0.18767461 -10.68216 0 122900 -10.68216 -10.68216 0.009477642 -0.0022436591 -0.014947171 0.045623756 -10.68216 0 123000 -10.68216 -10.68216 -0.003594794 0.0022082934 -0.005167387 -0.0078252884 -10.68216 0 123100 -10.68216 -10.68216 0.0014816378 0.0007527244 0.00094907984 0.0027431092 -10.68216 0 123200 -10.68216 -10.68216 -0.00092245064 -0.0012291778 -0.00033420442 -0.0012039697 -10.68216 0 123300 -10.68216 -10.68216 0.00051834446 0.00026300517 0.00066468129 0.00062734691 -10.68216 0 123327 -10.68216 -10.68216 9.8733082e-08 1.3204746e-06 9.6503618e-08 -1.120779e-06 -10.68216 0 Loop time of 4.35572 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6819617433 -10.6821599634 -10.6821599634 Force two-norm initial, final = 0.0546332 1.72363e-07 Force max component initial, final = 0.0531817 3.66551e-08 Final line search alpha, max atom move = 0.5 1.83276e-08 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7233 | 3.7233 | 3.7233 | 0.0 | 85.48 Neigh | 0.024684 | 0.024684 | 0.024684 | 0.0 | 0.57 Comm | 0.18116 | 0.18116 | 0.18116 | 0.0 | 4.16 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 0.03 Other | | 0.4249 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 123327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123327 -10.67941 -10.67941 4.4204005 -1.8177023 0.1721792 14.906724 -10.67941 0 123400 -10.679518 -10.679518 -0.41516763 0.048198677 -0.52784276 -0.7658588 -10.679518 0 123500 -10.67952 -10.67952 -0.017355341 -0.043668846 -0.032137082 0.023739905 -10.67952 0 123600 -10.67952 -10.67952 0.046382772 0.020018404 0.051525533 0.067604379 -10.67952 0 123700 -10.67952 -10.67952 0.021978477 -0.029645406 0.022600686 0.07298015 -10.67952 0 123800 -10.679521 -10.679521 0.0013573883 0.0021829517 0.0029886591 -0.0010994458 -10.679521 0 123900 -10.679521 -10.679521 0.00125267 0.0023207478 -0.00070318222 0.0021404445 -10.679521 0 124000 -10.679521 -10.679521 1.1789859e-05 -4.3848667e-07 2.2406127e-05 1.3401938e-05 -10.679521 0 124012 -10.679521 -10.679521 5.2473616e-05 1.9465944e-05 4.0460654e-05 9.749425e-05 -10.679521 0 Loop time of 4.14527 on 1 procs for 685 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6794103458 -10.6795205023 -10.6795205023 Force two-norm initial, final = 0.0404397 2.91774e-07 Force max component initial, final = 0.039331 2.57238e-07 Final line search alpha, max atom move = 1 2.57238e-07 Iterations, force evaluations = 685 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5086 | 3.5086 | 3.5086 | 0.0 | 84.64 Neigh | 0.005461 | 0.005461 | 0.005461 | 0.0 | 0.13 Comm | 0.21668 | 0.21668 | 0.21668 | 0.0 | 5.23 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.03 Other | | 0.4129 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 124012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124012 -10.6777 -10.6777 3.1960359 -0.91275094 0.20730163 10.293557 -10.6777 0 124100 -10.677751 -10.677751 -0.35879935 -0.54289385 -0.41403589 -0.1194683 -10.677751 0 124200 -10.677752 -10.677752 0.14461647 0.083853029 0.12922851 0.22076786 -10.677752 0 124300 -10.677752 -10.677752 -0.019581826 -0.13204496 -0.051607318 0.1249068 -10.677752 0 124400 -10.677752 -10.677752 -0.03894912 -0.10975172 0.032481406 -0.039577046 -10.677752 0 124500 -10.677753 -10.677753 -6.792311e-05 -0.00022157317 0.00049575294 -0.0004779491 -10.677753 0 124576 -10.677753 -10.677753 -1.6365762e-05 -0.00016338902 0.00016414633 -4.9854593e-05 -10.677753 0 Loop time of 3.36764 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6776997635 -10.6777525103 -10.6777525103 Force two-norm initial, final = 0.0278204 7.43763e-07 Force max component initial, final = 0.0271655 4.3326e-07 Final line search alpha, max atom move = 1 4.3326e-07 Iterations, force evaluations = 564 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8947 | 2.8947 | 2.8947 | 0.0 | 85.96 Neigh | 0.020586 | 0.020586 | 0.020586 | 0.0 | 0.61 Comm | 0.13399 | 0.13399 | 0.13399 | 0.0 | 3.98 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.03 Other | | 0.3171 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 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 : 124576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124576 -10.676815 -10.676815 1.6057656 -0.56881672 0.08147051 5.304643 -10.676815 0 124600 -10.676829 -10.676829 -0.098459976 -0.076017823 -0.11749546 -0.10186665 -10.676829 0 124700 -10.67683 -10.67683 0.04416837 0.13347908 0.080277302 -0.081251272 -10.67683 0 124800 -10.67683 -10.67683 -0.0015933077 -0.0041754227 0.0018454718 -0.0024499724 -10.67683 0 124900 -10.67683 -10.67683 -0.00013618225 -0.00019729501 -5.6938203e-05 -0.00015431354 -10.67683 0 124918 -10.67683 -10.67683 0.00079741576 0.00065078247 0.0010710926 0.00067037216 -10.67683 0 Loop time of 2.04413 on 1 procs for 342 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6768154672 -10.6768303027 -10.6768303027 Force two-norm initial, final = 0.014374 3.76364e-06 Force max component initial, final = 0.0140018 2.82739e-06 Final line search alpha, max atom move = 1 2.82739e-06 Iterations, force evaluations = 342 683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7184 | 1.7184 | 1.7184 | 0.0 | 84.07 Neigh | 0.0231 | 0.0231 | 0.0231 | 0.0 | 1.13 Comm | 0.13036 | 0.13036 | 0.13036 | 0.0 | 6.38 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.03 Other | | 0.1714 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 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 : 124918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124918 -10.676737 -10.676737 0.16026609 -0.062283341 0.025524048 0.51755757 -10.676737 0 125000 -10.676738 -10.676738 0.028120669 0.034247208 0.0054677566 0.044647043 -10.676738 0 125100 -10.676738 -10.676738 -0.00060864948 -0.017713891 0.0051002969 0.010787646 -10.676738 0 125200 -10.676738 -10.676738 -3.2904444e-05 -0.00016611408 5.3777036e-06 6.2023047e-05 -10.676738 0 125279 -10.676738 -10.676738 8.5446291e-07 3.5507983e-07 1.1894422e-06 1.0188667e-06 -10.676738 0 Loop time of 2.15788 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.6767371699 -10.6767382026 -10.6767382026 Force two-norm initial, final = 0.00156951 1.52302e-07 Force max component initial, final = 0.00136622 3.07027e-08 Final line search alpha, max atom move = 0.5 1.53513e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8447 | 1.8447 | 1.8447 | 0.0 | 85.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053465 | 0.053465 | 0.053465 | 0.0 | 2.48 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.037358 | 0.037358 | 0.037358 | 0.0 | 1.73 Other | | 0.2223 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125279 -10.677474 -10.677474 -1.2678895 0.40414506 -0.040745335 -4.1670682 -10.677474 0 125300 -10.677482 -10.677482 -0.35970079 -0.50156761 -0.074076124 -0.50345862 -10.677482 0 125400 -10.677483 -10.677483 -0.020142893 0.004294639 -0.078214851 0.013491533 -10.677483 0 125500 -10.677483 -10.677483 -0.009552049 0.039638332 -0.02385555 -0.044438928 -10.677483 0 125600 -10.677483 -10.677483 0.049569339 -0.012781968 0.10800991 0.053480073 -10.677483 0 125700 -10.677484 -10.677484 0.00228244 -0.0020282747 0.0036880062 0.0051875883 -10.677484 0 125800 -10.677484 -10.677484 0.00013951886 0.0004600323 -0.0001422785 0.00010080278 -10.677484 0 125900 -10.677484 -10.677484 8.5775133e-05 7.4698039e-05 0.0003641789 -0.00018155154 -10.677484 0 125985 -10.677484 -10.677484 7.8633505e-09 9.1458994e-07 -9.7749179e-07 8.6491899e-08 -10.677484 0 Loop time of 4.19161 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6774737911 -10.6774835553 -10.6774835553 Force two-norm initial, final = 0.0112862 2.35147e-08 Force max component initial, final = 0.0110001 6.00346e-09 Final line search alpha, max atom move = 0.5 3.00173e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6849 | 3.6849 | 3.6849 | 0.0 | 87.91 Neigh | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.03 Comm | 0.11846 | 0.11846 | 0.11846 | 0.0 | 2.83 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.0013502 | 0.0013502 | 0.0013502 | 0.0 | 0.03 Other | | 0.3856 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 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 : 125985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125985 -10.679024 -10.679024 -2.8537506 0.53625317 -0.23120141 -8.8663037 -10.679024 0 126000 -10.679057 -10.679057 -1.2025306 -0.60143251 -3.7690672 0.76290782 -10.679057 0 126100 -10.679065 -10.679065 -0.0030751627 -0.0090434815 0.026540838 -0.026722844 -10.679065 0 126200 -10.679065 -10.679065 -0.0069621474 -0.011327386 -0.0070527429 -0.0025063134 -10.679065 0 126300 -10.679065 -10.679065 -0.00069168535 -0.00010736123 -0.0010055413 -0.00096215355 -10.679065 0 126340 -10.679065 -10.679065 -7.3223775e-07 -2.7705079e-06 8.3994003e-07 -2.6614538e-07 -10.679065 0 Loop time of 2.12515 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6790236336 -10.679065351 -10.679065351 Force two-norm initial, final = 0.0239202 1.37534e-07 Force max component initial, final = 0.0234034 3.10425e-08 Final line search alpha, max atom move = 0.5 1.55213e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8058 | 1.8058 | 1.8058 | 0.0 | 84.97 Neigh | 0.0021877 | 0.0021877 | 0.0021877 | 0.0 | 0.10 Comm | 0.069731 | 0.069731 | 0.069731 | 0.0 | 3.28 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.03 Other | | 0.2466 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 126340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126340 -10.68142 -10.68142 -4.0311852 1.319992 -0.13364794 -13.2799 -10.68142 0 126400 -10.681512 -10.681512 0.042563308 -0.094909695 0.055285418 0.1673142 -10.681512 0 126500 -10.681514 -10.681514 0.047316866 0.056426542 -0.024235685 0.10975974 -10.681514 0 126600 -10.681514 -10.681514 0.044488174 0.06420388 0.068235768 0.001024875 -10.681514 0 126700 -10.681514 -10.681514 -0.0013524678 -0.00090983797 -0.0018572627 -0.0012903029 -10.681514 0 126781 -10.681514 -10.681514 0.00013149179 0.00023189978 0.00028682146 -0.00012424587 -10.681514 0 Loop time of 2.66536 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 = -10.6814204573 -10.6815143131 -10.6815143131 Force two-norm initial, final = 0.0359155 1.13265e-06 Force max component initial, final = 0.0350482 7.56829e-07 Final line search alpha, max atom move = 1 7.56829e-07 Iterations, force evaluations = 441 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2687 | 2.2687 | 2.2687 | 0.0 | 85.12 Neigh | 0.042145 | 0.042145 | 0.042145 | 0.0 | 1.58 Comm | 0.08949 | 0.08949 | 0.08949 | 0.0 | 3.36 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.03 Other | | 0.264 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 126781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126781 -10.684691 -10.684691 -5.1876425 1.7932478 -0.0088519057 -17.347323 -10.684691 0 126800 -10.68484 -10.68484 0.74393691 0.88298569 -3.4475818 4.7964068 -10.68484 0 126900 -10.684854 -10.684854 -0.49185771 -0.55394855 -0.322428 -0.59919659 -10.684854 0 127000 -10.684858 -10.684858 -0.22397528 -0.012312455 -0.40690024 -0.25271315 -10.684858 0 127100 -10.684859 -10.684859 -0.18858824 -0.090629759 -0.49497245 0.019837493 -10.684859 0 127200 -10.684859 -10.684859 -0.0077228684 -0.00073639129 -0.003579633 -0.018852581 -10.684859 0 127300 -10.684859 -10.684859 0.0053776394 0.0089951812 -0.0022256878 0.0093634246 -10.684859 0 127400 -10.684859 -10.684859 -0.0031038781 -0.0089778202 -0.0017765419 0.0014427277 -10.684859 0 127500 -10.684859 -10.684859 -0.00018600711 0.00040030752 -0.0025960452 0.0016377164 -10.684859 0 127600 -10.684859 -10.684859 -5.8297452e-05 0.00015614981 -0.00022161761 -0.00010942455 -10.684859 0 127700 -10.684859 -10.684859 -1.1716841e-06 -3.0027476e-06 3.5542658e-07 -8.6773115e-07 -10.684859 0 127800 -10.684859 -10.684859 7.1866508e-08 4.7893361e-08 9.0151897e-08 7.7554265e-08 -10.684859 0 127843 -10.684859 -10.684859 2.3029168e-09 2.6143356e-09 3.6866153e-09 6.077993e-10 -10.684859 0 Loop time of 6.37204 on 1 procs for 1062 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6846912762 -10.6848592924 -10.6848592924 Force two-norm initial, final = 0.0469563 1.49501e-11 Force max component initial, final = 0.0457727 9.725e-12 Final line search alpha, max atom move = 0.5 4.8625e-12 Iterations, force evaluations = 1062 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0395 | 5.0395 | 5.0395 | 0.0 | 79.09 Neigh | 0.007442 | 0.007442 | 0.007442 | 0.0 | 0.12 Comm | 0.30696 | 0.30696 | 0.30696 | 0.0 | 4.82 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.01 Modify | 0.0021095 | 0.0021095 | 0.0021095 | 0.0 | 0.03 Other | | 1.016 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 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 : 127843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127843 -10.688885 -10.688885 -6.5427702 2.1226639 -0.0028113484 -21.748163 -10.688885 0 127900 -10.68914 -10.68914 -0.062210217 0.046889294 0.0038048794 -0.23732482 -10.68914 0 128000 -10.689146 -10.689146 -0.06824958 -0.082940808 -0.01930485 -0.10250308 -10.689146 0 128100 -10.689146 -10.689146 0.066865363 0.04763282 0.090900729 0.062062539 -10.689146 0 128200 -10.689147 -10.689147 0.020291214 0.028074481 0.022435484 0.010363675 -10.689147 0 128300 -10.689147 -10.689147 0.00046585977 0.0011892403 0.0011369649 -0.0009286259 -10.689147 0 128400 -10.689147 -10.689147 -0.00034957291 -0.00043906247 -0.0002027985 -0.00040685776 -10.689147 0 128500 -10.689147 -10.689147 7.5077249e-06 -6.620726e-05 7.5235211e-05 1.3495224e-05 -10.689147 0 128554 -10.689147 -10.689147 2.8969795e-09 1.6009942e-07 -1.3923233e-07 -1.2176152e-08 -10.689147 0 Loop time of 4.2466 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6888846987 -10.689146513 -10.689146513 Force two-norm initial, final = 0.0588247 1.47827e-08 Force max component initial, final = 0.0573679 3.56994e-09 Final line search alpha, max atom move = 0.5 1.78497e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7107 | 3.7107 | 3.7107 | 0.0 | 87.38 Neigh | 0.027788 | 0.027788 | 0.027788 | 0.0 | 0.65 Comm | 0.12353 | 0.12353 | 0.12353 | 0.0 | 2.91 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.021733 | 0.021733 | 0.021733 | 0.0 | 0.51 Other | | 0.3626 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128554 -10.694044 -10.694044 -8.0810427 2.2293925 -0.070216773 -26.402304 -10.694044 0 128600 -10.694409 -10.694409 1.7345311 2.075929 1.913295 1.2143694 -10.694409 0 128700 -10.694425 -10.694425 -0.7310797 -0.90927489 -0.67624123 -0.60772297 -10.694425 0 128800 -10.694429 -10.694429 -0.21174095 -0.15894453 -0.34627063 -0.13000769 -10.694429 0 128900 -10.694431 -10.694431 0.12627333 0.40240119 0.14602395 -0.16960516 -10.694431 0 129000 -10.694433 -10.694433 -0.01522118 -0.018776086 -0.010592793 -0.01629466 -10.694433 0 129100 -10.694433 -10.694433 -0.0045343728 0.0014620222 -0.0035716655 -0.011493475 -10.694433 0 129200 -10.694433 -10.694433 -2.2991917e-05 0.001124127 0.0006153155 -0.0018084183 -10.694433 0 129300 -10.694433 -10.694433 -0.00030403465 -3.0362806e-05 -0.00064539409 -0.00023634705 -10.694433 0 129400 -10.694433 -10.694433 4.7273987e-07 -1.5621147e-06 2.2373821e-06 7.4295219e-07 -10.694433 0 129500 -10.694433 -10.694433 8.2705146e-08 1.8853902e-08 2.1459109e-07 1.467045e-08 -10.694433 0 129600 -10.694433 -10.694433 -5.0132668e-10 1.4788766e-09 -2.1340547e-09 -8.4880193e-10 -10.694433 0 129618 -10.694433 -10.694433 2.2458709e-11 2.0869306e-11 4.9959326e-12 4.1510889e-11 -10.694433 0 Loop time of 6.39173 on 1 procs for 1064 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6940441781 -10.6944330167 -10.6944330167 Force two-norm initial, final = 0.0712925 1.77121e-13 Force max component initial, final = 0.0696197 1.09459e-13 Final line search alpha, max atom move = 1 1.09459e-13 Iterations, force evaluations = 1064 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2557 | 5.2557 | 5.2557 | 0.0 | 82.23 Neigh | 0.069585 | 0.069585 | 0.069585 | 0.0 | 1.09 Comm | 0.31645 | 0.31645 | 0.31645 | 0.0 | 4.95 Output | 0.020735 | 0.020735 | 0.020735 | 0.0 | 0.32 Modify | 0.022498 | 0.022498 | 0.022498 | 0.0 | 0.35 Other | | 0.7068 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 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 : 129618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129618 -10.700235 -10.700235 -9.2952274 2.5301123 0.039026874 -30.454821 -10.700235 0 129700 -10.700747 -10.700747 0.67817238 0.28758307 1.8916941 -0.14476006 -10.700747 0 129800 -10.700754 -10.700754 -0.27050397 -0.45097518 -0.13184385 -0.22869288 -10.700754 0 129900 -10.700754 -10.700754 -0.079015405 -0.10711455 -0.078775573 -0.051156093 -10.700754 0 130000 -10.700754 -10.700754 0.011177177 0.04977834 0.0042305045 -0.020477312 -10.700754 0 130100 -10.700754 -10.700754 0.013726029 0.0047318992 0.0402337 -0.0037875121 -10.700754 0 130200 -10.700754 -10.700754 0.012401589 0.016126862 0.0024855543 0.018592351 -10.700754 0 130300 -10.700754 -10.700754 0.0043585967 0.016113464 0.0074519944 -0.010489669 -10.700754 0 130400 -10.700754 -10.700754 0.0011198022 -0.00032094055 0.004385113 -0.00070476591 -10.700754 0 130500 -10.700754 -10.700754 0.0017847659 0.0020567663 0.0003861979 0.0029113335 -10.700754 0 130568 -10.700754 -10.700754 0.00033290875 0.00038115727 0.00011542464 0.00050214434 -10.700754 0 Loop time of 5.72544 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7002349277 -10.700754089 -10.700754089 Force two-norm initial, final = 0.0822195 1.69785e-06 Force max component initial, final = 0.0802702 1.32352e-06 Final line search alpha, max atom move = 1 1.32352e-06 Iterations, force evaluations = 950 1897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.883 | 4.883 | 4.883 | 0.0 | 85.29 Neigh | 0.095158 | 0.095158 | 0.095158 | 0.0 | 1.66 Comm | 0.23459 | 0.23459 | 0.23459 | 0.0 | 4.10 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.01 Modify | 0.001883 | 0.001883 | 0.001883 | 0.0 | 0.03 Other | | 0.5105 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 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 : 130568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130568 -10.707439 -10.707439 -10.302666 2.4444752 0.37416273 -33.726635 -10.707439 0 130600 -10.708046 -10.708046 -2.8589571 -3.0535457 -6.0220085 0.49868307 -10.708046 0 130700 -10.708094 -10.708094 -0.031839502 0.36677649 -0.3188649 -0.1434301 -10.708094 0 130800 -10.708097 -10.708097 0.071605643 0.10145908 0.25107775 -0.13771991 -10.708097 0 130900 -10.708099 -10.708099 -0.057465224 -0.26843187 0.079803121 0.016233078 -10.708099 0 131000 -10.708099 -10.708099 -0.018696155 -0.033124181 -0.026356082 0.0033917975 -10.708099 0 131100 -10.708099 -10.708099 -0.0093741238 -0.0048132867 -0.0053729138 -0.017936171 -10.708099 0 131200 -10.708099 -10.708099 -0.0016656681 0.0022075074 0.0008046743 -0.008009186 -10.708099 0 131300 -10.708099 -10.708099 6.4698815e-05 8.8050553e-05 -0.00075597549 0.00086202139 -10.708099 0 131395 -10.708099 -10.708099 -9.1514853e-05 -7.7741259e-05 -0.00015495198 -4.1851325e-05 -10.708099 0 Loop time of 4.99725 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7074394797 -10.7080991806 -10.7080991806 Force two-norm initial, final = 0.0910185 4.92392e-07 Force max component initial, final = 0.0888495 4.08016e-07 Final line search alpha, max atom move = 1 4.08016e-07 Iterations, force evaluations = 827 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.065 | 4.065 | 4.065 | 0.0 | 81.34 Neigh | 0.1207 | 0.1207 | 0.1207 | 0.0 | 2.42 Comm | 0.23916 | 0.23916 | 0.23916 | 0.0 | 4.79 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0016596 | 0.0016596 | 0.0016596 | 0.0 | 0.03 Other | | 0.5705 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 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 : 131395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131395 -10.715569 -10.715569 -11.79747 1.5643722 0.46619884 -37.422982 -10.715569 0 131400 -10.716092 -10.716092 7.5984505 10.378241 12.757978 -0.34086673 -10.716092 0 131500 -10.71636 -10.71636 -0.26759706 -1.3280336 1.2316831 -0.70644073 -10.71636 0 131600 -10.716366 -10.716366 0.078208638 0.24180837 -0.094832522 0.087650061 -10.716366 0 131700 -10.716367 -10.716367 0.039395796 -0.047319595 0.077365677 0.088141306 -10.716367 0 131800 -10.716367 -10.716367 -0.047365599 -0.088688998 0.011065206 -0.064473006 -10.716367 0 131900 -10.716367 -10.716367 0.003176358 0.0089446943 0.0011692564 -0.00058487672 -10.716367 0 132000 -10.716367 -10.716367 0.00053448498 0.001619653 -0.0010645068 0.0010483087 -10.716367 0 132100 -10.716367 -10.716367 2.9221627e-07 1.657717e-05 -1.5119619e-05 -5.8090241e-07 -10.716367 0 132200 -10.716367 -10.716367 -8.1237061e-06 -7.8891714e-06 -9.2307067e-06 -7.2512401e-06 -10.716367 0 132214 -10.716367 -10.716367 1.4234906e-06 8.9896423e-06 1.5199436e-05 -1.9918606e-05 -10.716367 0 Loop time of 4.97203 on 1 procs for 819 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7155685557 -10.7163665933 -10.7163665933 Force two-norm initial, final = 0.100763 7.04313e-08 Force max component initial, final = 0.0985341 5.24478e-08 Final line search alpha, max atom move = 1 5.24478e-08 Iterations, force evaluations = 819 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2024 | 4.2024 | 4.2024 | 0.0 | 84.52 Neigh | 0.097797 | 0.097797 | 0.097797 | 0.0 | 1.97 Comm | 0.19412 | 0.19412 | 0.19412 | 0.0 | 3.90 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.01 Modify | 0.01797 | 0.01797 | 0.01797 | 0.0 | 0.36 Other | | 0.4594 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132214 -10.724435 -10.724435 -12.243671 0.8205462 1.2166963 -38.768257 -10.724435 0 132300 -10.725293 -10.725293 0.70971506 -0.78067194 0.7573421 2.152475 -10.725293 0 132400 -10.725302 -10.725302 -0.080068541 0.019246941 0.16778307 -0.42723564 -10.725302 0 132500 -10.725305 -10.725305 -0.2167922 0.14800371 -0.51357611 -0.28480418 -10.725305 0 132600 -10.72531 -10.72531 0.027645605 0.18522243 -0.02649973 -0.075785883 -10.72531 0 132700 -10.725311 -10.725311 -0.004286332 0.013965999 -0.0011461728 -0.025678822 -10.725311 0 132800 -10.725311 -10.725311 -0.00082776048 -0.0025304815 0.0023692795 -0.0023220794 -10.725311 0 132900 -10.725311 -10.725311 -0.00050828417 0.0042865169 -0.0030259413 -0.0027854281 -10.725311 0 133000 -10.725311 -10.725311 0.00053398806 0.0002657241 0.00065367964 0.00068256044 -10.725311 0 133100 -10.725311 -10.725311 8.4220793e-06 1.2429587e-05 9.8313499e-06 3.005301e-06 -10.725311 0 133105 -10.725311 -10.725311 -3.3772413e-05 -1.079967e-05 -3.9196078e-05 -5.1321493e-05 -10.725311 0 Loop time of 5.41316 on 1 procs for 891 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7244354592 -10.7253108127 -10.7253108127 Force two-norm initial, final = 0.104403 1.74744e-07 Force max component initial, final = 0.102017 1.35061e-07 Final line search alpha, max atom move = 1 1.35061e-07 Iterations, force evaluations = 891 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3968 | 4.3968 | 4.3968 | 0.0 | 81.22 Neigh | 0.14242 | 0.14242 | 0.14242 | 0.0 | 2.63 Comm | 0.25779 | 0.25779 | 0.25779 | 0.0 | 4.76 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Modify | 0.0017402 | 0.0017402 | 0.0017402 | 0.0 | 0.03 Other | | 0.6141 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133105 -10.733615 -10.733615 -12.221877 -0.39021693 2.2948737 -38.570287 -10.733615 0 133200 -10.734457 -10.734457 -7.6462756 -7.6028132 -5.2271794 -10.108834 -10.734457 0 133300 -10.734492 -10.734492 -0.045685282 -0.082315195 -0.077855021 0.02311437 -10.734492 0 133400 -10.734492 -10.734492 -0.046600564 -0.12668043 -0.0093450372 -0.0037762285 -10.734492 0 133500 -10.734493 -10.734493 0.012021947 0.0071312221 0.022753644 0.006180975 -10.734493 0 133600 -10.734493 -10.734493 0.015145084 0.027817241 -0.0065632798 0.024181291 -10.734493 0 133700 -10.734493 -10.734493 0.00030326599 -0.00010266072 0.00029223815 0.00072022055 -10.734493 0 133800 -10.734493 -10.734493 0.00046912561 -0.0010770995 0.0011670506 0.0013174258 -10.734493 0 133900 -10.734493 -10.734493 -0.00012802788 -6.0818141e-05 -0.00024794122 -7.532429e-05 -10.734493 0 134000 -10.734493 -10.734493 -4.0363137e-05 -5.6629106e-06 -8.0460644e-05 -3.4965855e-05 -10.734493 0 134100 -10.734493 -10.734493 -1.9447665e-05 4.8233961e-06 -3.9170683e-05 -2.3995708e-05 -10.734493 0 134196 -10.734493 -10.734493 -1.3885977e-08 3.6141594e-08 -1.1807757e-07 4.027805e-08 -10.734493 0 Loop time of 6.65338 on 1 procs for 1091 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7336152469 -10.7344928232 -10.7344928232 Force two-norm initial, final = 0.103997 1.7201e-09 Force max component initial, final = 0.101438 3.1948e-10 Final line search alpha, max atom move = 0.5 1.5974e-10 Iterations, force evaluations = 1091 2179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2846 | 5.2846 | 5.2846 | 0.0 | 79.43 Neigh | 0.19439 | 0.19439 | 0.19439 | 0.0 | 2.92 Comm | 0.25753 | 0.25753 | 0.25753 | 0.0 | 3.87 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.01 Modify | 0.04295 | 0.04295 | 0.04295 | 0.0 | 0.65 Other | | 0.8736 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 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 : 134196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134196 -10.742492 -10.742492 -11.424819 -2.1093523 3.726529 -35.891634 -10.742492 0 134200 -10.74293 -10.74293 -13.195262 12.089142 -9.6142519 -42.060677 -10.74293 0 134300 -10.74324 -10.74324 -0.037559306 -0.17454572 -0.53004688 0.59191468 -10.74324 0 134400 -10.743256 -10.743256 -0.16040685 -0.19370023 -0.094092607 -0.19342772 -10.743256 0 134500 -10.743257 -10.743257 -0.058743432 -0.076878222 -0.097076445 -0.0022756291 -10.743257 0 134600 -10.743257 -10.743257 -0.0013668448 -0.0030656207 -0.0013993194 0.00036440559 -10.743257 0 134700 -10.743257 -10.743257 0.0077682052 0.024853642 -0.048465378 0.046916351 -10.743257 0 134800 -10.743257 -10.743257 0.0057547871 0.0071472314 0.035923333 -0.025806203 -10.743257 0 134900 -10.743257 -10.743257 -0.0033579857 -0.033685905 0.0039815247 0.019630423 -10.743257 0 135000 -10.743257 -10.743257 -0.00056004463 -0.00048319783 -0.00017831522 -0.0010186209 -10.743257 0 135100 -10.743257 -10.743257 -5.3371515e-06 -3.5653308e-06 3.5173066e-06 -1.596343e-05 -10.743257 0 135200 -10.743257 -10.743257 -1.4015736e-07 9.5673795e-07 -7.4522668e-08 -1.3026874e-06 -10.743257 0 135253 -10.743257 -10.743257 4.6376062e-10 6.8589282e-09 -2.2754851e-09 -3.1921612e-09 -10.743257 0 Loop time of 6.4518 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7424922927 -10.7432573382 -10.7432573382 Force two-norm initial, final = 0.0972847 8.02276e-10 Force max component initial, final = 0.094341 1.99757e-10 Final line search alpha, max atom move = 0.5 9.98783e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.225 | 5.225 | 5.225 | 0.0 | 80.99 Neigh | 0.22951 | 0.22951 | 0.22951 | 0.0 | 3.56 Comm | 0.25659 | 0.25659 | 0.25659 | 0.0 | 3.98 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.01 Modify | 0.018361 | 0.018361 | 0.018361 | 0.0 | 0.28 Other | | 0.722 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 64 Dangerous builds = 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 : 135253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135253 -10.750213 -10.750213 -9.9370639 -4.5405604 5.0741158 -30.344747 -10.750213 0 135300 -10.750741 -10.750741 0.08017551 0.18274743 0.21468228 -0.15690318 -10.750741 0 135400 -10.750762 -10.750762 0.020986622 0.013758728 0.017827026 0.031374111 -10.750762 0 135500 -10.750762 -10.750762 -0.0024287682 -0.0056598663 0.028172884 -0.029799322 -10.750762 0 135600 -10.750762 -10.750762 0.0029985316 0.0094047606 0.0063119669 -0.0067211329 -10.750762 0 135700 -10.750762 -10.750762 -3.0740167e-05 -2.9153962e-05 -3.8247857e-05 -2.4818681e-05 -10.750762 0 135800 -10.750762 -10.750762 2.3876725e-06 4.8450129e-06 6.7930488e-06 -4.4750442e-06 -10.750762 0 135883 -10.750762 -10.750762 4.4934873e-06 5.7601262e-06 6.9438748e-06 7.7646103e-07 -10.750762 0 Loop time of 3.76722 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 = -10.75021277 -10.7507622119 -10.7507622119 Force two-norm initial, final = 0.0836621 2.39278e-08 Force max component initial, final = 0.0797228 1.82343e-08 Final line search alpha, max atom move = 1 1.82343e-08 Iterations, force evaluations = 630 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2199 | 3.2199 | 3.2199 | 0.0 | 85.47 Neigh | 0.051198 | 0.051198 | 0.051198 | 0.0 | 1.36 Comm | 0.15357 | 0.15357 | 0.15357 | 0.0 | 4.08 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.037853 | 0.037853 | 0.037853 | 0.0 | 1.00 Other | | 0.3045 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 135883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135883 -10.755885 -10.755885 -7.0301859 -6.7291077 7.0828993 -21.444349 -10.755885 0 135900 -10.756128 -10.756128 6.6945557 5.1116728 4.1727671 10.799227 -10.756128 0 136000 -10.756167 -10.756167 -0.43257102 -1.0352862 -0.22281623 -0.0396106 -10.756167 0 136100 -10.756169 -10.756169 0.33242103 0.52629422 0.40124303 0.069725859 -10.756169 0 136200 -10.75617 -10.75617 -0.087702483 0.19991681 -0.092256529 -0.37076773 -10.75617 0 136300 -10.75617 -10.75617 -0.049847241 -0.04282684 -0.041405116 -0.065309767 -10.75617 0 136400 -10.756171 -10.756171 -0.052964736 -0.037955603 -0.035303228 -0.085635377 -10.756171 0 136500 -10.756171 -10.756171 -0.0057820853 -0.0035164164 -0.0031763296 -0.01065351 -10.756171 0 136600 -10.756171 -10.756171 -0.0010186403 -0.0013025574 -0.001405578 -0.00034778536 -10.756171 0 136700 -10.756171 -10.756171 -0.0025829893 -0.0028698722 -0.0023253951 -0.0025537005 -10.756171 0 136800 -10.756171 -10.756171 -0.00035206753 -0.00063727927 -0.0014735957 0.0010546724 -10.756171 0 136900 -10.756171 -10.756171 8.7527301e-05 0.00037811857 -0.00027296179 0.00015742512 -10.756171 0 136946 -10.756171 -10.756171 3.7842848e-06 3.0113649e-06 4.5953189e-06 3.7461705e-06 -10.756171 0 Loop time of 6.3554 on 1 procs for 1063 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7558853773 -10.7561705382 -10.7561705382 Force two-norm initial, final = 0.0632625 5.47447e-07 Force max component initial, final = 0.0563175 1.18731e-07 Final line search alpha, max atom move = 0.5 5.93654e-08 Iterations, force evaluations = 1063 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3835 | 5.3835 | 5.3835 | 0.0 | 84.71 Neigh | 0.028798 | 0.028798 | 0.028798 | 0.0 | 0.45 Comm | 0.23 | 0.23 | 0.23 | 0.0 | 3.62 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.01 Modify | 0.00209 | 0.00209 | 0.00209 | 0.0 | 0.03 Other | | 0.7106 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 136946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136946 -10.758882 -10.758882 -3.4141236 -8.7639459 9.1554206 -10.633846 -10.758882 0 137000 -10.758956 -10.758956 0.54219528 0.2886696 0.5192753 0.81864094 -10.758956 0 137100 -10.758961 -10.758961 0.12839848 0.33374295 0.25743005 -0.20597755 -10.758961 0 137200 -10.758963 -10.758963 -0.013292372 -0.048099978 -0.21571536 0.22393822 -10.758963 0 137300 -10.758963 -10.758963 0.0030418716 0.0016727414 0.013548636 -0.0060957632 -10.758963 0 137400 -10.758963 -10.758963 0.033993587 0.091659245 -0.051001933 0.061323449 -10.758963 0 137500 -10.758963 -10.758963 0.031390048 -0.014539207 0.028877443 0.079831907 -10.758963 0 137600 -10.758963 -10.758963 -0.0085465013 -0.021530158 -0.0060705545 0.0019612088 -10.758963 0 137700 -10.758963 -10.758963 -0.01834885 -0.028743416 -0.033079916 0.0067767837 -10.758963 0 137800 -10.758963 -10.758963 0.00031980176 0.00018399815 -0.00012048189 0.00089588903 -10.758963 0 137900 -10.758963 -10.758963 0.0007581436 0.001723498 0.0012057182 -0.00065478538 -10.758963 0 138000 -10.758963 -10.758963 6.6471894e-06 -2.5120873e-05 9.4337423e-05 -4.9274982e-05 -10.758963 0 138003 -10.758963 -10.758963 8.9774722e-10 1.1621376e-06 -3.2128247e-07 -8.3816187e-07 -10.758963 0 Loop time of 6.29931 on 1 procs for 1057 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.758882421 -10.758963082 -10.758963082 Force two-norm initial, final = 0.0439975 5.03087e-08 Force max component initial, final = 0.0279192 1.08532e-08 Final line search alpha, max atom move = 0.5 5.4266e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.255 | 5.255 | 5.255 | 0.0 | 83.42 Neigh | 0.020565 | 0.020565 | 0.020565 | 0.0 | 0.33 Comm | 0.13983 | 0.13983 | 0.13983 | 0.0 | 2.22 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.01 Modify | 0.0021455 | 0.0021455 | 0.0021455 | 0.0 | 0.03 Other | | 0.8814 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 138003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138003 -10.759134 -10.759134 0.22607594 -9.9281746 10.583739 0.022663025 -10.759134 0 138100 -10.759144 -10.759144 0.10584392 0.0988589 0.25414983 -0.035476966 -10.759144 0 138200 -10.759144 -10.759144 0.0016013717 -0.0016740476 0.0049370559 0.0015411067 -10.759144 0 138215 -10.759144 -10.759144 -0.00043053238 -0.00045440955 -0.00040441725 -0.00043277033 -10.759144 0 Loop time of 1.25042 on 1 procs for 212 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7591335079 -10.7591442651 -10.7591442651 Force two-norm initial, final = 0.0381328 2.33784e-06 Force max component initial, final = 0.0277842 1.19322e-06 Final line search alpha, max atom move = 1 1.19322e-06 Iterations, force evaluations = 212 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1993 | 1.1993 | 1.1993 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074022 | 0.0074022 | 0.0074022 | 0.0 | 0.59 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.03 Other | | 0.04328 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138215 -10.75656 -10.75656 3.0968737 0.42103627 -1.0961471 9.9657319 -10.75656 0 138300 -10.756618 -10.756618 0.27497073 -0.15163803 0.72812401 0.24842621 -10.756618 0 138400 -10.756618 -10.756618 0.014263021 -0.0041468784 -0.036473083 0.083409025 -10.756618 0 138500 -10.756619 -10.756619 0.0063436803 0.021335758 -0.0025507892 0.00024607248 -10.756619 0 138600 -10.756619 -10.756619 0.0024248797 0.002104753 0.0022789677 0.0028909184 -10.756619 0 138638 -10.756619 -10.756619 -3.3387129e-05 5.4232251e-05 0.00022296117 -0.00037735481 -10.756619 0 Loop time of 2.54649 on 1 procs for 423 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7565600102 -10.7566185181 -10.7566185181 Force two-norm initial, final = 0.0271062 1.30146e-06 Force max component initial, final = 0.026162 9.9057e-07 Final line search alpha, max atom move = 1 9.9057e-07 Iterations, force evaluations = 423 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2199 | 2.2199 | 2.2199 | 0.0 | 87.17 Neigh | 0.02359 | 0.02359 | 0.02359 | 0.0 | 0.93 Comm | 0.092799 | 0.092799 | 0.092799 | 0.0 | 3.64 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.03 Other | | 0.2092 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 138638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138638 -10.754122 -10.754122 3.5240689 -10.255409 10.354544 10.473072 -10.754122 0 138700 -10.754187 -10.754187 0.016730898 0.020096366 0.16690054 -0.13680421 -10.754187 0 138800 -10.754189 -10.754189 -0.0021134207 0.22500463 -0.034276823 -0.19706807 -10.754189 0 138900 -10.754189 -10.754189 0.15436189 0.1736472 0.16618276 0.12325571 -10.754189 0 139000 -10.754189 -10.754189 0.0088815299 0.046618941 0.0064409199 -0.026415271 -10.754189 0 139100 -10.754189 -10.754189 0.00098599256 0.0014530992 0.00028249196 0.0012223865 -10.754189 0 139200 -10.754189 -10.754189 0.00095174332 0.0014206987 0.00070330763 0.00073122365 -10.754189 0 139300 -10.754189 -10.754189 -0.00063708291 -0.001389387 -0.00079305507 0.00027119334 -10.754189 0 139306 -10.754189 -10.754189 -0.00028232562 -0.00054491906 0.00057878311 -0.0008808409 -10.754189 0 Loop time of 3.99122 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7541215784 -10.7541894424 -10.7541894424 Force two-norm initial, final = 0.0475558 3.14003e-06 Force max component initial, final = 0.0274967 2.3125e-06 Final line search alpha, max atom move = 1 2.3125e-06 Iterations, force evaluations = 668 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4372 | 3.4372 | 3.4372 | 0.0 | 86.12 Neigh | 0.0439 | 0.0439 | 0.0439 | 0.0 | 1.10 Comm | 0.064703 | 0.064703 | 0.064703 | 0.0 | 1.62 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.021645 | 0.021645 | 0.021645 | 0.0 | 0.54 Other | | 0.4235 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 139306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139306 -10.750469 -10.750469 4.9896889 -10.313579 9.6952605 15.587385 -10.750469 0 139400 -10.750604 -10.750604 -0.90422583 -0.74623908 -0.88420603 -1.0822324 -10.750604 0 139500 -10.750606 -10.750606 0.16359196 0.14001553 0.17394111 0.17681923 -10.750606 0 139600 -10.750606 -10.750606 -0.043235148 -0.040311709 -0.050905937 -0.0384878 -10.750606 0 139700 -10.750606 -10.750606 -0.017879092 -0.03583259 -0.022988618 0.0051839338 -10.750606 0 139800 -10.750606 -10.750606 -0.012192161 -0.023990437 -0.014468495 0.0018824495 -10.750606 0 139900 -10.750606 -10.750606 -0.0037144574 -0.0074544368 -0.00378392 9.4984678e-05 -10.750606 0 140000 -10.750606 -10.750606 -0.0011450204 -0.0017998752 -0.0014342269 -0.00020095922 -10.750606 0 140100 -10.750606 -10.750606 0.00016471264 7.6669596e-05 9.2788425e-05 0.00032467989 -10.750606 0 140137 -10.750606 -10.750606 -2.7016875e-05 -7.7914553e-05 -8.0546303e-05 7.741023e-05 -10.750606 0 Loop time of 5.00296 on 1 procs for 831 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7504685652 -10.7506059999 -10.7506059999 Force two-norm initial, final = 0.0560846 5.31969e-07 Force max component initial, final = 0.040929 2.11495e-07 Final line search alpha, max atom move = 1 2.11495e-07 Iterations, force evaluations = 831 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3241 | 4.3241 | 4.3241 | 0.0 | 86.43 Neigh | 0.050422 | 0.050422 | 0.050422 | 0.0 | 1.01 Comm | 0.16086 | 0.16086 | 0.16086 | 0.0 | 3.22 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.0016348 | 0.0016348 | 0.0016348 | 0.0 | 0.03 Other | | 0.4656 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 140137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140137 -10.746446 -10.746446 5.491856 -9.2246013 8.6428558 17.057313 -10.746446 0 140200 -10.7466 -10.7466 -0.86502495 -0.76547026 -1.1784539 -0.65115068 -10.7466 0 140300 -10.746607 -10.746607 -0.42964594 -0.49914299 -0.24141765 -0.54837718 -10.746607 0 140400 -10.746609 -10.746609 -0.031712928 0.025147373 -0.22364805 0.10336189 -10.746609 0 140500 -10.746609 -10.746609 -0.20275862 -0.17773981 -0.20424666 -0.22628937 -10.746609 0 140600 -10.746609 -10.746609 0.0041054986 -0.028485843 0.022069357 0.018732981 -10.746609 0 140700 -10.746609 -10.746609 0.0029394412 -0.0066350827 0.0034806868 0.01197272 -10.746609 0 140800 -10.746609 -10.746609 0.0049173331 0.0098466954 0.0024801459 0.002425158 -10.746609 0 140900 -10.746609 -10.746609 -0.0045847689 -0.0049063871 0.0021018056 -0.010949725 -10.746609 0 141000 -10.746609 -10.746609 -0.0043664813 -0.0036449809 -0.0063065032 -0.0031479599 -10.746609 0 141100 -10.746609 -10.746609 -0.00020653311 -0.0042328542 0.00016517774 0.0034480771 -10.746609 0 141200 -10.746609 -10.746609 0.00047894273 0.00079847009 0.00012506779 0.00051329031 -10.746609 0 141227 -10.746609 -10.746609 0.001392168 0.00091012421 0.0015581215 0.0017082583 -10.746609 0 Loop time of 6.53579 on 1 procs for 1090 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7464461484 -10.7466091464 -10.7466091464 Force two-norm initial, final = 0.0567471 6.54526e-06 Force max component initial, final = 0.0447967 4.48598e-06 Final line search alpha, max atom move = 1 4.48598e-06 Iterations, force evaluations = 1090 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8349 | 5.8349 | 5.8349 | 0.0 | 89.28 Neigh | 0.068688 | 0.068688 | 0.068688 | 0.0 | 1.05 Comm | 0.21427 | 0.21427 | 0.21427 | 0.0 | 3.28 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.01 Modify | 0.002116 | 0.002116 | 0.002116 | 0.0 | 0.03 Other | | 0.4154 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 141227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141227 -10.742614 -10.742614 5.5498442 -7.3643757 7.1070639 16.906844 -10.742614 0 141300 -10.74275 -10.74275 0.56961989 0.43892182 0.8732493 0.39668855 -10.74275 0 141400 -10.742767 -10.742767 -0.17494051 0.020686658 -0.024873714 -0.52063446 -10.742767 0 141500 -10.742768 -10.742768 -0.029795142 -0.087270489 -0.048331426 0.04621649 -10.742768 0 141600 -10.742768 -10.742768 -0.004220688 -0.0059058997 -0.0020147347 -0.0047414296 -10.742768 0 141700 -10.742768 -10.742768 -0.001125445 -0.0045313118 -0.003142294 0.0042972709 -10.742768 0 141800 -10.742768 -10.742768 0.00027369121 -0.00069606712 8.8587952e-05 0.0014285528 -10.742768 0 141812 -10.742768 -10.742768 -0.0010065566 -0.00073021339 -0.00088200583 -0.0014074507 -10.742768 0 Loop time of 3.51202 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7426138394 -10.7427679749 -10.7427679749 Force two-norm initial, final = 0.0529172 4.85377e-06 Force max component initial, final = 0.0444104 3.69682e-06 Final line search alpha, max atom move = 1 3.69682e-06 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9775 | 2.9775 | 2.9775 | 0.0 | 84.78 Neigh | 0.024767 | 0.024767 | 0.024767 | 0.0 | 0.71 Comm | 0.15946 | 0.15946 | 0.15946 | 0.0 | 4.54 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.03 Other | | 0.3489 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 141812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141812 -10.739356 -10.739356 4.7772913 -5.8031347 5.5782914 14.556717 -10.739356 0 141900 -10.739469 -10.739469 -0.34372055 -0.91970326 -0.38641531 0.27495693 -10.739469 0 142000 -10.73947 -10.73947 -0.030739866 0.039563331 -0.034216338 -0.097566591 -10.73947 0 142100 -10.73947 -10.73947 -0.0039571314 -0.010094658 -0.0023607597 0.00058402312 -10.73947 0 142200 -10.73947 -10.73947 -2.1189048e-06 -3.6053008e-05 8.2149162e-05 -5.2452869e-05 -10.73947 0 142300 -10.73947 -10.73947 -0.00047896798 0.00027759805 -0.0013961657 -0.00031833626 -10.73947 0 142389 -10.73947 -10.73947 0.00049100496 0.00081477366 0.00024909915 0.00040914208 -10.73947 0 Loop time of 3.48498 on 1 procs for 577 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7393561301 -10.7394704555 -10.7394704555 Force two-norm initial, final = 0.044584 2.48538e-06 Force max component initial, final = 0.0382447 2.14126e-06 Final line search alpha, max atom move = 1 2.14126e-06 Iterations, force evaluations = 577 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9096 | 2.9096 | 2.9096 | 0.0 | 83.49 Neigh | 0.037997 | 0.037997 | 0.037997 | 0.0 | 1.09 Comm | 0.17998 | 0.17998 | 0.17998 | 0.0 | 5.16 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.03 Other | | 0.3561 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 142389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142389 -10.736891 -10.736891 3.8124314 -3.9869465 4.0359566 11.388284 -10.736891 0 142400 -10.736946 -10.736946 -0.50038386 -1.5371782 -0.89481595 0.93084256 -10.736946 0 142500 -10.73696 -10.73696 0.067644885 0.078104432 0.20671518 -0.081884956 -10.73696 0 142600 -10.73696 -10.73696 -0.031332102 -0.038573034 -0.020761132 -0.034662139 -10.73696 0 142700 -10.73696 -10.73696 0.010598086 -0.039382278 0.0033243096 0.067852226 -10.73696 0 142800 -10.73696 -10.73696 -0.0087418918 0.0039097868 -0.0067495991 -0.023385863 -10.73696 0 142900 -10.73696 -10.73696 -0.00097344771 0.002932619 -0.0062881585 0.00043519639 -10.73696 0 143000 -10.73696 -10.73696 2.5958827e-07 -0.00062048814 0.00021512743 0.00040613947 -10.73696 0 143100 -10.73696 -10.73696 -7.4004863e-06 7.0783459e-06 -3.2777581e-05 3.4977765e-06 -10.73696 0 143115 -10.73696 -10.73696 -2.2116145e-06 -1.1966125e-06 -2.2848536e-06 -3.1533775e-06 -10.73696 0 Loop time of 4.34434 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7368912724 -10.7369602732 -10.7369602732 Force two-norm initial, final = 0.0341134 1.83146e-08 Force max component initial, final = 0.0299256 8.28604e-09 Final line search alpha, max atom move = 0.5 4.14302e-09 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.815 | 3.815 | 3.815 | 0.0 | 87.82 Neigh | 0.0032091 | 0.0032091 | 0.0032091 | 0.0 | 0.07 Comm | 0.10344 | 0.10344 | 0.10344 | 0.0 | 2.38 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0014601 | 0.0014601 | 0.0014601 | 0.0 | 0.03 Other | | 0.4209 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 143115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143115 -10.73535 -10.73535 2.607906 -2.1609463 2.4526369 7.5320275 -10.73535 0 143200 -10.735378 -10.735378 -0.035559559 -0.10961098 -0.034589902 0.037522209 -10.735378 0 143300 -10.735379 -10.735379 -0.066836944 -0.065407737 -0.043582606 -0.091520487 -10.735379 0 143400 -10.735379 -10.735379 -0.082229745 -0.083879022 -0.055817261 -0.10699295 -10.735379 0 143500 -10.735379 -10.735379 -0.02892411 -0.11682124 -0.033592671 0.063641575 -10.735379 0 143600 -10.735379 -10.735379 -0.0072988346 -0.016763448 -0.0069298192 0.0017967636 -10.735379 0 143700 -10.735379 -10.735379 -0.0037997609 -0.013545238 -0.0059314857 0.0080774408 -10.735379 0 143800 -10.735379 -10.735379 -0.0013818808 -0.0095256285 -0.00053525437 0.0059152403 -10.735379 0 143900 -10.735379 -10.735379 0.0011663408 0.0045340037 0.00049836821 -0.0015333495 -10.735379 0 144000 -10.735379 -10.735379 -0.0001180965 2.1054013e-07 -0.00025770965 -9.6790385e-05 -10.735379 0 144100 -10.735379 -10.735379 0.00043900481 0.00064038348 0.00045195698 0.00022467397 -10.735379 0 144140 -10.735379 -10.735379 -5.5363694e-05 -0.00012228879 -0.00012277933 7.8977043e-05 -10.735379 0 Loop time of 6.12775 on 1 procs for 1025 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7353497044 -10.7353791611 -10.7353791611 Force two-norm initial, final = 0.022015 5.24148e-07 Force max component initial, final = 0.0197952 3.22707e-07 Final line search alpha, max atom move = 1 3.22707e-07 Iterations, force evaluations = 1025 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3639 | 5.3639 | 5.3639 | 0.0 | 87.53 Neigh | 0.022661 | 0.022661 | 0.022661 | 0.0 | 0.37 Comm | 0.17086 | 0.17086 | 0.17086 | 0.0 | 2.79 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.01 Modify | 0.022418 | 0.022418 | 0.022418 | 0.0 | 0.37 Other | | 0.5476 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 144140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144140 -10.734803 -10.734803 1.0736483 -0.65222655 0.90131459 2.9718568 -10.734803 0 144200 -10.734808 -10.734808 -0.0003411561 -0.0061677854 -0.0024329333 0.0075772503 -10.734808 0 144300 -10.734808 -10.734808 -0.0035428365 -0.00068419719 0.0029561755 -0.012900488 -10.734808 0 144400 -10.734808 -10.734808 7.5320548e-05 0.0022518948 0.00060303143 -0.0026289645 -10.734808 0 144500 -10.734808 -10.734808 -3.0915298e-05 0.0017427756 -0.00096170879 -0.00087381274 -10.734808 0 144600 -10.734808 -10.734808 -1.5801589e-05 -6.0314858e-05 1.797883e-05 -5.0687395e-06 -10.734808 0 144700 -10.734808 -10.734808 1.8405589e-07 8.8326794e-07 -3.6484412e-07 3.3743868e-08 -10.734808 0 144800 -10.734808 -10.734808 -3.0374659e-09 -1.8085568e-08 8.3482418e-09 6.2492888e-10 -10.734808 0 144866 -10.734808 -10.734808 1.5094306e-10 3.113946e-09 -3.0731009e-09 4.1198409e-10 -10.734808 0 Loop time of 4.33638 on 1 procs for 726 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7348029188 -10.7348084773 -10.7348084773 Force two-norm initial, final = 0.00854094 1.46692e-11 Force max component initial, final = 0.0078112 8.18508e-12 Final line search alpha, max atom move = 0.5 4.09254e-12 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.785 | 3.785 | 3.785 | 0.0 | 87.29 Neigh | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.02 Comm | 0.13574 | 0.13574 | 0.13574 | 0.0 | 3.13 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0014174 | 0.0014174 | 0.0014174 | 0.0 | 0.03 Other | | 0.4129 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 144866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144866 -10.735267 -10.735267 -0.67936982 0.56006318 -0.61192324 -1.9862494 -10.735267 0 144900 -10.735269 -10.735269 -0.044322989 -0.036939883 -0.12728478 0.0312557 -10.735269 0 145000 -10.73527 -10.73527 -0.026665926 -0.029006815 -0.048193545 -0.0027974184 -10.73527 0 145100 -10.73527 -10.73527 0.0031687958 0.0032408093 0.0047609711 0.0015046071 -10.73527 0 145200 -10.73527 -10.73527 0.00080280974 0.003454879 0.0033186691 -0.0043651189 -10.73527 0 145300 -10.73527 -10.73527 5.8455342e-06 0.00012308485 1.2159979e-07 -0.00010566985 -10.73527 0 145400 -10.73527 -10.73527 -1.9343575e-06 7.9287746e-06 -2.3965403e-06 -1.1335307e-05 -10.73527 0 145409 -10.73527 -10.73527 -7.5538198e-07 -1.6213254e-06 -8.26307e-07 1.8148649e-07 -10.73527 0 Loop time of 3.23575 on 1 procs for 543 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7352667194 -10.7352695323 -10.7352695323 Force two-norm initial, final = 0.00580782 6.27469e-09 Force max component initial, final = 0.00522085 4.2615e-09 Final line search alpha, max atom move = 1 4.2615e-09 Iterations, force evaluations = 543 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.843 | 2.843 | 2.843 | 0.0 | 87.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11692 | 0.11692 | 0.11692 | 0.0 | 3.61 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.03 Other | | 0.2745 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145409 -10.73671 -10.73671 -2.149765 2.0186967 -2.0933122 -6.3746796 -10.73671 0 145500 -10.736732 -10.736732 -0.20582401 -0.0031191573 -0.11226229 -0.50209059 -10.736732 0 145600 -10.736732 -10.736732 -0.0069710906 -0.0025276592 -0.0022167773 -0.016168836 -10.736732 0 145700 -10.736732 -10.736732 5.8500314e-06 9.8168023e-06 1.3577489e-05 -5.8441972e-06 -10.736732 0 145705 -10.736732 -10.736732 2.3206513e-06 4.0397585e-06 -3.5461407e-06 6.468336e-06 -10.736732 0 Loop time of 1.79212 on 1 procs for 296 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7367096593 -10.7367320399 -10.7367320399 Force two-norm initial, final = 0.0187879 4.66746e-08 Force max component initial, final = 0.0167554 1.70018e-08 Final line search alpha, max atom move = 1 1.70018e-08 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6109 | 1.6109 | 1.6109 | 0.0 | 89.89 Neigh | 0.04401 | 0.04401 | 0.04401 | 0.0 | 2.46 Comm | 0.031039 | 0.031039 | 0.031039 | 0.0 | 1.73 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.016921 | 0.016921 | 0.016921 | 0.0 | 0.94 Other | | 0.08912 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 145705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145705 -10.739078 -10.739078 -3.4880674 3.4646951 -3.5510729 -10.377824 -10.739078 0 145800 -10.739136 -10.739136 0.0072644087 -0.057001063 0.16625229 -0.087458004 -10.739136 0 145900 -10.739136 -10.739136 0.082270951 0.16518728 0.1045707 -0.022945128 -10.739136 0 146000 -10.739137 -10.739137 -0.029709957 -0.14700638 -0.0031698933 0.061046406 -10.739137 0 146100 -10.739137 -10.739137 -0.11709897 -0.23924908 -0.10189833 -0.010149488 -10.739137 0 146200 -10.739137 -10.739137 -0.020363839 -0.018299399 -0.010298771 -0.032493346 -10.739137 0 146300 -10.739137 -10.739137 -0.00016940728 0.00021918609 0.0011229528 -0.0018503607 -10.739137 0 146400 -10.739137 -10.739137 9.2704211e-05 0.00010029045 0.00018870316 -1.0880977e-05 -10.739137 0 146416 -10.739137 -10.739137 2.9768781e-07 -1.9265275e-06 6.1946278e-06 -3.3750369e-06 -10.739137 0 Loop time of 4.25487 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7390775514 -10.739136894 -10.739136894 Force two-norm initial, final = 0.0308293 4.83975e-08 Force max component initial, final = 0.0272751 1.62791e-08 Final line search alpha, max atom move = 0.5 8.13954e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5824 | 3.5824 | 3.5824 | 0.0 | 84.19 Neigh | 0.0053549 | 0.0053549 | 0.0053549 | 0.0 | 0.13 Comm | 0.09929 | 0.09929 | 0.09929 | 0.0 | 2.33 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 0.03 Other | | 0.5662 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 146416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146416 -10.742255 -10.742255 -4.5995677 4.9036807 -4.9811351 -13.721249 -10.742255 0 146500 -10.742357 -10.742357 -0.068176799 -0.16616145 0.32433859 -0.36270754 -10.742357 0 146600 -10.742359 -10.742359 0.023477146 0.013461297 0.066246657 -0.0092765142 -10.742359 0 146700 -10.74236 -10.74236 5.613076e-05 0.0049100064 0.0028539147 -0.0075955289 -10.74236 0 146800 -10.74236 -10.74236 0.0016611997 0.0020350805 0.0024603944 0.00048812428 -10.74236 0 146900 -10.74236 -10.74236 -8.8641493e-05 -0.00050044526 -0.00026296482 0.0004974856 -10.74236 0 147000 -10.74236 -10.74236 -3.3148054e-05 0.00020590374 0.00026401831 -0.00056936622 -10.74236 0 147100 -10.74236 -10.74236 6.7921847e-06 -2.504511e-06 -3.1554647e-06 2.603653e-05 -10.74236 0 147122 -10.74236 -10.74236 -3.246645e-09 2.8874306e-07 -3.6539688e-07 6.6913885e-08 -10.74236 0 Loop time of 4.2343 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7422552683 -10.742360395 -10.742360395 Force two-norm initial, final = 0.0412537 1.61276e-08 Force max component initial, final = 0.0360573 3.5472e-09 Final line search alpha, max atom move = 0.5 1.7736e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6814 | 3.6814 | 3.6814 | 0.0 | 86.94 Neigh | 0.042079 | 0.042079 | 0.042079 | 0.0 | 0.99 Comm | 0.11895 | 0.11895 | 0.11895 | 0.0 | 2.81 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.021801 | 0.021801 | 0.021801 | 0.0 | 0.51 Other | | 0.3698 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 147122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147122 -10.746035 -10.746035 -5.3565334 6.3207884 -6.3582415 -16.032147 -10.746035 0 147200 -10.746179 -10.746179 0.34284595 0.58727482 -0.23155469 0.67281773 -10.746179 0 147300 -10.74618 -10.74618 0.040122941 -0.0092011283 0.024906952 0.104663 -10.74618 0 147400 -10.74618 -10.74618 0.087923388 0.032393532 -0.025702154 0.25707879 -10.74618 0 147500 -10.74618 -10.74618 0.015542476 0.075237621 0.042800302 -0.071410497 -10.74618 0 147600 -10.74618 -10.74618 -0.040371633 -0.041932055 -0.04885361 -0.030329233 -10.74618 0 147700 -10.74618 -10.74618 0.0021054416 0.0029355078 0.011743387 -0.0083625701 -10.74618 0 147800 -10.74618 -10.74618 0.0059904175 0.0036930821 0.0046875535 0.0095906168 -10.74618 0 147875 -10.74618 -10.74618 2.823175e-05 -0.00028779188 -8.5320455e-05 0.00045780758 -10.74618 0 Loop time of 4.57688 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7460345441 -10.7461803693 -10.7461803693 Force two-norm initial, final = 0.049174 2.30106e-06 Force max component initial, final = 0.0421225 1.2029e-06 Final line search alpha, max atom move = 1 1.2029e-06 Iterations, force evaluations = 753 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0054 | 4.0054 | 4.0054 | 0.0 | 87.51 Neigh | 0.044294 | 0.044294 | 0.044294 | 0.0 | 0.97 Comm | 0.088433 | 0.088433 | 0.088433 | 0.0 | 1.93 Output | 0.016518 | 0.016518 | 0.016518 | 0.0 | 0.36 Modify | 0.0015309 | 0.0015309 | 0.0015309 | 0.0 | 0.03 Other | | 0.4207 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 147875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147875 -10.750072 -10.750072 -5.5918436 7.868996 -7.8373712 -16.807156 -10.750072 0 147900 -10.750216 -10.750216 -0.68713276 0.26910546 0.24519212 -2.5756958 -10.750216 0 148000 -10.750235 -10.750235 0.0093971908 -0.01767472 0.013927038 0.031939254 -10.750235 0 148100 -10.750235 -10.750235 0.014629876 0.019431298 0.020393646 0.0040646841 -10.750235 0 148200 -10.750235 -10.750235 0.0064737607 0.0095777138 0.0092977164 0.00054585197 -10.750235 0 148300 -10.750235 -10.750235 0.0050096613 7.9296165e-05 0.0098227058 0.0051269819 -10.750235 0 148400 -10.750235 -10.750235 0.0002697576 0.00066765028 -0.0001169699 0.00025859242 -10.750235 0 148464 -10.750235 -10.750235 4.9736712e-05 0.00011071622 -9.4872351e-06 4.7981152e-05 -10.750235 0 Loop time of 3.56328 on 1 procs for 589 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7500719242 -10.7502352174 -10.7502352174 Force two-norm initial, final = 0.0538467 3.89744e-07 Force max component initial, final = 0.0441497 2.90715e-07 Final line search alpha, max atom move = 1 2.90715e-07 Iterations, force evaluations = 589 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1081 | 3.1081 | 3.1081 | 0.0 | 87.23 Neigh | 0.025831 | 0.025831 | 0.025831 | 0.0 | 0.72 Comm | 0.12743 | 0.12743 | 0.12743 | 0.0 | 3.58 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.021554 | 0.021554 | 0.021554 | 0.0 | 0.60 Other | | 0.2801 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 148464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148464 -10.753856 -10.753856 -5.1160304 8.9889037 -8.9091367 -15.427858 -10.753856 0 148500 -10.753989 -10.753989 -0.34942784 1.376309 -3.2916843 0.86709179 -10.753989 0 148600 -10.753996 -10.753996 0.047671137 0.03990255 0.044558629 0.05855223 -10.753996 0 148700 -10.753997 -10.753997 0.0020729845 -0.018530791 -0.01079025 0.035539994 -10.753997 0 148800 -10.753997 -10.753997 -0.022857358 -0.018617536 -0.022383947 -0.027570591 -10.753997 0 148900 -10.753997 -10.753997 0.0039026063 0.0042265807 0.0055597817 0.0019214566 -10.753997 0 149000 -10.753997 -10.753997 0.00043218889 0.00018532025 0.00066193312 0.00044931329 -10.753997 0 149100 -10.753997 -10.753997 0.00014979109 0.00042782298 0.00028591953 -0.00026436923 -10.753997 0 149188 -10.753997 -10.753997 -0.00067129624 -0.001607612 -0.0011192035 0.00071292672 -10.753997 0 Loop time of 4.38512 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7538557082 -10.7539967618 -10.7539967618 Force two-norm initial, final = 0.0532122 5.48764e-06 Force max component initial, final = 0.040518 4.22023e-06 Final line search alpha, max atom move = 1 4.22023e-06 Iterations, force evaluations = 724 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7415 | 3.7415 | 3.7415 | 0.0 | 85.32 Neigh | 0.023529 | 0.023529 | 0.023529 | 0.0 | 0.54 Comm | 0.10356 | 0.10356 | 0.10356 | 0.0 | 2.36 Output | 0.020638 | 0.020638 | 0.020638 | 0.0 | 0.47 Modify | 0.017753 | 0.017753 | 0.017753 | 0.0 | 0.40 Other | | 0.4781 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 149188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149188 -10.756662 -10.756662 -3.5892025 9.8967178 -9.4807707 -11.183555 -10.756662 0 149200 -10.756726 -10.756726 -0.84808731 -0.95287317 -0.83428599 -0.75710276 -10.756726 0 149300 -10.756741 -10.756741 -0.0098384558 0.056501311 -0.088115445 0.0020987663 -10.756741 0 149400 -10.756741 -10.756741 -0.048652114 -0.052803256 -0.041916619 -0.051236467 -10.756741 0 149500 -10.756741 -10.756741 -0.0033454032 -0.00989372 0.0083781352 -0.0085206248 -10.756741 0 149600 -10.756741 -10.756741 0.0021536297 -0.0085234307 0.0036163267 0.011367993 -10.756741 0 149700 -10.756741 -10.756741 0.0012472514 0.0034473564 0.00086668391 -0.00057228603 -10.756741 0 149741 -10.756741 -10.756741 -0.00076169795 -0.00039429769 -0.0019414848 5.0688614e-05 -10.756741 0 Loop time of 3.34579 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 = -10.7566615188 -10.7567407658 -10.7567407658 Force two-norm initial, final = 0.0469421 5.82804e-06 Force max component initial, final = 0.0293658 5.09839e-06 Final line search alpha, max atom move = 1 5.09839e-06 Iterations, force evaluations = 553 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8407 | 2.8407 | 2.8407 | 0.0 | 84.91 Neigh | 0.01959 | 0.01959 | 0.01959 | 0.0 | 0.59 Comm | 0.1341 | 0.1341 | 0.1341 | 0.0 | 4.01 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.021495 | 0.021495 | 0.021495 | 0.0 | 0.64 Other | | 0.3297 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 149741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149741 -10.757649 -10.757649 -1.2955205 9.5957667 -9.6304072 -3.851921 -10.757649 0 149800 -10.757667 -10.757667 0.17569971 0.14556586 0.32829486 0.053238426 -10.757667 0 149900 -10.757667 -10.757667 -0.10271053 -0.20345181 -0.068751528 -0.035928264 -10.757667 0 150000 -10.757667 -10.757667 0.12315691 0.1598298 0.13121239 0.078428538 -10.757667 0 150100 -10.757667 -10.757667 0.074270646 0.018269433 0.076583304 0.1279592 -10.757667 0 150200 -10.757667 -10.757667 0.00055324307 0.0050434903 0.0056211846 -0.0090049457 -10.757667 0 150300 -10.757667 -10.757667 -0.00013708752 1.6959162e-05 -0.00061091006 0.00018268833 -10.757667 0 150314 -10.757667 -10.757667 -3.7398582e-05 -1.7207579e-05 -0.00012723048 3.2242309e-05 -10.757667 0 Loop time of 3.42626 on 1 procs for 573 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7576488338 -10.7576674658 -10.7576674658 Force two-norm initial, final = 0.0372048 4.94784e-07 Force max component initial, final = 0.0252843 3.34103e-07 Final line search alpha, max atom move = 1 3.34103e-07 Iterations, force evaluations = 573 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0233 | 3.0233 | 3.0233 | 0.0 | 88.24 Neigh | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.03 Comm | 0.061143 | 0.061143 | 0.061143 | 0.0 | 1.78 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.03 Other | | 0.3394 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150314 -10.756085 -10.756085 2.2640392 9.1658513 -8.9164119 6.5426781 -10.756085 0 150400 -10.756118 -10.756118 0.034566478 -0.11088228 -0.23202851 0.44661023 -10.756118 0 150500 -10.756119 -10.756119 -0.021817293 -0.01089754 -0.034071229 -0.020483109 -10.756119 0 150600 -10.756119 -10.756119 -0.0037120423 -0.0028882198 -0.0068985011 -0.0013494061 -10.756119 0 150660 -10.756119 -10.756119 -0.0010995587 -0.00040709016 -0.0026486171 -0.00024296886 -10.756119 0 Loop time of 2.09754 on 1 procs for 346 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7560847404 -10.7561186017 -10.7561186017 Force two-norm initial, final = 0.037968 7.26925e-06 Force max component initial, final = 0.0240635 6.95566e-06 Final line search alpha, max atom move = 1 6.95566e-06 Iterations, force evaluations = 346 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8262 | 1.8262 | 1.8262 | 0.0 | 87.06 Neigh | 0.024653 | 0.024653 | 0.024653 | 0.0 | 1.18 Comm | 0.069584 | 0.069584 | 0.069584 | 0.0 | 3.32 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.03 Other | | 0.1764 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 150660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150660 -10.751694 -10.751694 6.1792644 7.7107658 -7.6683548 18.495382 -10.751694 0 150700 -10.751867 -10.751867 0.28513648 2.0967001 0.83234509 -2.0736357 -10.751867 0 150800 -10.751882 -10.751882 0.12275656 0.092881796 0.12285234 0.15253553 -10.751882 0 150900 -10.751882 -10.751882 0.0036217508 0.036484361 0.018139542 -0.04375865 -10.751882 0 151000 -10.751882 -10.751882 -0.028917476 -0.033461414 -0.022705036 -0.030585978 -10.751882 0 151100 -10.751882 -10.751882 -0.0048543265 -7.1136552e-05 -0.0010754653 -0.013416378 -10.751882 0 151200 -10.751882 -10.751882 4.0041361e-05 -0.00022712939 -0.00043404285 0.00078129632 -10.751882 0 151300 -10.751882 -10.751882 0.00011129775 0.00029248814 0.00032771933 -0.00028631422 -10.751882 0 151369 -10.751882 -10.751882 6.2828823e-08 -1.7019539e-05 1.6397337e-05 8.1068825e-07 -10.751882 0 Loop time of 4.33846 on 1 procs for 709 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7516935089 -10.7518819846 -10.7518819846 Force two-norm initial, final = 0.0574627 7.94064e-08 Force max component initial, final = 0.0485604 4.46903e-08 Final line search alpha, max atom move = 0.5 2.23451e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6971 | 3.6971 | 3.6971 | 0.0 | 85.22 Neigh | 0.072083 | 0.072083 | 0.072083 | 0.0 | 1.66 Comm | 0.099389 | 0.099389 | 0.099389 | 0.0 | 2.29 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.021846 | 0.021846 | 0.021846 | 0.0 | 0.50 Other | | 0.4478 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 151369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151369 -10.74484 -10.74484 9.828995 5.5537696 -5.9938284 29.927044 -10.74484 0 151400 -10.745269 -10.745269 -0.37641718 -0.070748842 -0.56394652 -0.49455619 -10.745269 0 151500 -10.745285 -10.745285 -0.23174297 -0.91971825 -0.48387836 0.70836771 -10.745285 0 151600 -10.74529 -10.74529 -0.068016994 0.16564075 -0.0062981028 -0.36339363 -10.74529 0 151700 -10.745293 -10.745293 -0.3085847 -0.44557191 -0.44576694 -0.03441525 -10.745293 0 151800 -10.745297 -10.745297 0.0053582966 0.037962149 -0.070840013 0.048952754 -10.745297 0 151900 -10.745298 -10.745298 -0.016580697 0.040859256 -0.013230129 -0.077371219 -10.745298 0 152000 -10.745298 -10.745298 -0.0051852773 0.01999352 -0.038126081 0.0025767291 -10.745298 0 152100 -10.745298 -10.745298 0.011571133 0.019727133 -0.0047057376 0.019692004 -10.745298 0 152200 -10.745298 -10.745298 -0.0044674275 -0.0070143284 -0.0010880743 -0.0052998797 -10.745298 0 152275 -10.745298 -10.745298 0.00039791014 0.00021336046 0.00089525883 8.5111133e-05 -10.745298 0 Loop time of 5.45843 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7448396001 -10.7452977863 -10.7452977863 Force two-norm initial, final = 0.0834337 2.45183e-06 Force max component initial, final = 0.078591 2.35209e-06 Final line search alpha, max atom move = 1 2.35209e-06 Iterations, force evaluations = 906 1811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6877 | 4.6877 | 4.6877 | 0.0 | 85.88 Neigh | 0.025769 | 0.025769 | 0.025769 | 0.0 | 0.47 Comm | 0.17102 | 0.17102 | 0.17102 | 0.0 | 3.13 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.022181 | 0.022181 | 0.022181 | 0.0 | 0.41 Other | | 0.5514 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 152275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152275 -10.736379 -10.736379 12.554512 3.1190367 -4.2490053 38.793504 -10.736379 0 152300 -10.737051 -10.737051 -4.8087637 -9.3594847 -3.2257584 -1.8410482 -10.737051 0 152400 -10.737114 -10.737114 0.038225201 0.099228884 -0.034095047 0.049541768 -10.737114 0 152500 -10.737115 -10.737115 0.059679653 0.20469115 -0.12335526 0.097703068 -10.737115 0 152600 -10.737115 -10.737115 0.0015826162 0.00066712556 0.0093723305 -0.0052916075 -10.737115 0 152700 -10.737115 -10.737115 -0.0002176299 -0.0010657069 -0.00075481772 0.0011676349 -10.737115 0 152726 -10.737115 -10.737115 -0.0002428914 -0.00063671476 1.7741155e-05 -0.00010970058 -10.737115 0 Loop time of 2.77669 on 1 procs for 451 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7363791439 -10.7371146498 -10.7371146498 Force two-norm initial, final = 0.105386 1.72042e-06 Force max component initial, final = 0.101909 1.67352e-06 Final line search alpha, max atom move = 1 1.67352e-06 Iterations, force evaluations = 451 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3806 | 2.3806 | 2.3806 | 0.0 | 85.74 Neigh | 0.068103 | 0.068103 | 0.068103 | 0.0 | 2.45 Comm | 0.074047 | 0.074047 | 0.074047 | 0.0 | 2.67 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.03 Other | | 0.2528 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 152726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152726 -10.727288 -10.727288 13.834578 0.66253035 -3.0611951 43.902398 -10.727288 0 152800 -10.72819 -10.72819 -0.26061064 -0.85888588 0.30180964 -0.2247557 -10.72819 0 152900 -10.728199 -10.728199 -0.17987179 -0.19627254 0.06581056 -0.40915338 -10.728199 0 153000 -10.7282 -10.7282 -0.024583239 0.036281769 0.037193442 -0.14722493 -10.7282 0 153100 -10.7282 -10.7282 -0.020598696 -0.030630447 -0.039208279 0.008042637 -10.7282 0 153200 -10.7282 -10.7282 0.0049357235 0.015842255 0.011942669 -0.012977753 -10.7282 0 153300 -10.7282 -10.7282 -0.0063740439 -0.0059106298 -0.0068921773 -0.0063193245 -10.7282 0 153400 -10.7282 -10.7282 0.00047730522 0.00046917316 0.00032095436 0.00064178814 -10.7282 0 153495 -10.7282 -10.7282 -2.8493563e-08 -3.3325781e-07 9.1348352e-07 -6.657064e-07 -10.7282 0 Loop time of 4.69759 on 1 procs for 769 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7272883428 -10.7281999305 -10.7281999305 Force two-norm initial, final = 0.118481 1.40725e-07 Force max component initial, final = 0.115381 2.95671e-08 Final line search alpha, max atom move = 0.5 1.47835e-08 Iterations, force evaluations = 769 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8854 | 3.8854 | 3.8854 | 0.0 | 82.71 Neigh | 0.11161 | 0.11161 | 0.11161 | 0.0 | 2.38 Comm | 0.10596 | 0.10596 | 0.10596 | 0.0 | 2.26 Output | 0.020604 | 0.020604 | 0.020604 | 0.0 | 0.44 Modify | 0.042306 | 0.042306 | 0.042306 | 0.0 | 0.90 Other | | 0.5317 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 25 Dangerous builds = 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 : 153495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153495 -10.718334 -10.718334 14.364818 -0.89568125 -1.5982251 45.588359 -10.718334 0 153500 -10.71895 -10.71895 -29.141433 -28.058724 -28.553358 -30.812217 -10.71895 0 153600 -10.719288 -10.719288 -1.0361686 -0.68221356 -1.4562246 -0.97006773 -10.719288 0 153700 -10.719295 -10.719295 0.06108695 0.08261564 0.41035839 -0.30971318 -10.719295 0 153800 -10.719295 -10.719295 -0.077322357 -0.13102001 -0.057564547 -0.043382516 -10.719295 0 153900 -10.719295 -10.719295 0.0074538596 0.030762428 -0.018478173 0.010077323 -10.719295 0 154000 -10.719295 -10.719295 0.00027804357 0.00029938641 0.00097296108 -0.00043821677 -10.719295 0 154100 -10.719295 -10.719295 2.0493991e-05 -2.5612092e-05 3.4485586e-05 5.260848e-05 -10.719295 0 154126 -10.719295 -10.719295 3.2142406e-05 4.9555582e-05 -9.3816001e-05 0.00014068764 -10.719295 0 Loop time of 3.86694 on 1 procs for 631 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7183335346 -10.7192951262 -10.7192951262 Force two-norm initial, final = 0.122799 4.63913e-07 Force max component initial, final = 0.119874 3.69904e-07 Final line search alpha, max atom move = 1 3.69904e-07 Iterations, force evaluations = 631 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2624 | 3.2624 | 3.2624 | 0.0 | 84.37 Neigh | 0.054255 | 0.054255 | 0.054255 | 0.0 | 1.40 Comm | 0.16226 | 0.16226 | 0.16226 | 0.0 | 4.20 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0012457 | 0.0012457 | 0.0012457 | 0.0 | 0.03 Other | | 0.3866 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 25 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 : 154126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154126 -10.710011 -10.710011 13.810776 -2.0538481 -0.78941811 44.275594 -10.710011 0 154200 -10.710894 -10.710894 -0.10367347 -1.1299598 -0.087524441 0.90646377 -10.710894 0 154300 -10.710907 -10.710907 -0.012662194 0.059244992 -0.21696572 0.11973415 -10.710907 0 154400 -10.710907 -10.710907 0.010645442 0.012888727 -0.010224121 0.029271719 -10.710907 0 154500 -10.710907 -10.710907 0.0025556024 0.003709478 0.0044639186 -0.00050658934 -10.710907 0 154600 -10.710907 -10.710907 -0.0020346504 -0.0014346794 -0.0015526399 -0.0031166319 -10.710907 0 154700 -10.710907 -10.710907 -8.3091015e-05 -3.8729042e-05 -0.00014651915 -6.4024854e-05 -10.710907 0 154800 -10.710907 -10.710907 -1.363779e-05 -4.2278543e-05 5.606479e-06 -4.2413046e-06 -10.710907 0 154869 -10.710907 -10.710907 4.3684346e-07 2.131778e-06 5.5926034e-07 -1.380508e-06 -10.710907 0 Loop time of 4.51225 on 1 procs for 743 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7100107526 -10.7109071896 -10.7109071896 Force two-norm initial, final = 0.11929 3.01263e-08 Force max component initial, final = 0.116487 5.93091e-09 Final line search alpha, max atom move = 0.5 2.96546e-09 Iterations, force evaluations = 743 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8243 | 3.8243 | 3.8243 | 0.0 | 84.75 Neigh | 0.069077 | 0.069077 | 0.069077 | 0.0 | 1.53 Comm | 0.10869 | 0.10869 | 0.10869 | 0.0 | 2.41 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0014567 | 0.0014567 | 0.0014567 | 0.0 | 0.03 Other | | 0.5085 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 154869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154869 -10.702574 -10.702574 12.575013 -2.9291515 -0.274388 40.928579 -10.702574 0 154900 -10.70329 -10.70329 0.1178523 0.59584555 0.58192036 -0.82420901 -10.70329 0 155000 -10.703336 -10.703336 -0.049744654 0.39521328 -0.39763631 -0.14681094 -10.703336 0 155100 -10.703337 -10.703337 0.019005507 0.071612449 0.00089271424 -0.015488642 -10.703337 0 155200 -10.703338 -10.703338 0.045140862 0.1466436 0.036621886 -0.047842904 -10.703338 0 155300 -10.703338 -10.703338 0.0055687939 -0.00179676 0.016775681 0.001727461 -10.703338 0 155400 -10.703338 -10.703338 0.0037637565 0.0046414879 0.0026883153 0.0039614664 -10.703338 0 155500 -10.703338 -10.703338 0.001159352 0.0011679648 -0.00042774036 0.0027378314 -10.703338 0 155582 -10.703338 -10.703338 -0.00015266634 -0.00021574083 -0.0001447759 -9.7482285e-05 -10.703338 0 Loop time of 4.32762 on 1 procs for 713 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7025743299 -10.7033377541 -10.7033377541 Force two-norm initial, final = 0.110401 1.46296e-06 Force max component initial, final = 0.107743 5.68296e-07 Final line search alpha, max atom move = 1 5.68296e-07 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6705 | 3.6705 | 3.6705 | 0.0 | 84.82 Neigh | 0.050509 | 0.050509 | 0.050509 | 0.0 | 1.17 Comm | 0.11985 | 0.11985 | 0.11985 | 0.0 | 2.77 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.0014079 | 0.0014079 | 0.0014079 | 0.0 | 0.03 Other | | 0.4851 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 155582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155582 -10.696144 -10.696144 11.291489 -2.9938399 0.067212807 36.801094 -10.696144 0 155600 -10.696672 -10.696672 1.3918912 -0.26486416 2.2908047 2.1497331 -10.696672 0 155700 -10.696745 -10.696745 -0.11102071 0.14151715 -0.074363512 -0.40021577 -10.696745 0 155800 -10.69675 -10.69675 -0.19595568 -0.1126363 -0.13236934 -0.34286139 -10.69675 0 155900 -10.696753 -10.696753 0.014557678 0.15500262 0.083092419 -0.194422 -10.696753 0 156000 -10.696757 -10.696757 0.0055866528 -0.077195797 -0.025585319 0.11954107 -10.696757 0 156100 -10.696757 -10.696757 0.034865901 0.048688827 0.024404066 0.03150481 -10.696757 0 156200 -10.696757 -10.696757 -0.00092944645 -0.001898075 0.011288522 -0.012178786 -10.696757 0 156300 -10.696757 -10.696757 -0.00093558716 -0.00086901132 -0.00026245633 -0.0016752938 -10.696757 0 156375 -10.696757 -10.696757 -0.00012932186 -0.00030241725 -0.00011205908 2.6510757e-05 -10.696757 0 Loop time of 4.86052 on 1 procs for 793 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6961440278 -10.696757006 -10.696757006 Force two-norm initial, final = 0.099299 9.02742e-07 Force max component initial, final = 0.0969296 7.97e-07 Final line search alpha, max atom move = 1 7.97e-07 Iterations, force evaluations = 793 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1417 | 4.1417 | 4.1417 | 0.0 | 85.21 Neigh | 0.10891 | 0.10891 | 0.10891 | 0.0 | 2.24 Comm | 0.11889 | 0.11889 | 0.11889 | 0.0 | 2.45 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.017888 | 0.017888 | 0.017888 | 0.0 | 0.37 Other | | 0.4728 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 28 Dangerous builds = 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 : 156375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156375 -10.690748 -10.690748 9.9555543 -2.4582395 0.2416482 32.083254 -10.690748 0 156400 -10.691171 -10.691171 -4.4543434 0.66031262 -6.3055791 -7.7177636 -10.691171 0 156500 -10.691199 -10.691199 0.41433672 0.78756564 0.21423312 0.24121141 -10.691199 0 156600 -10.691208 -10.691208 -0.052637779 0.2054036 0.18645409 -0.54977103 -10.691208 0 156700 -10.69121 -10.69121 0.28611824 0.19432932 0.28113474 0.38289066 -10.69121 0 156800 -10.691212 -10.691212 -0.00071498304 0.0036588238 -0.00079278955 -0.0050109834 -10.691212 0 156900 -10.691212 -10.691212 0.00031350884 0.00012194491 0.00055094815 0.00026763347 -10.691212 0 156954 -10.691212 -10.691212 0.00038034983 0.00058103205 0.00050167689 5.8340568e-05 -10.691212 0 Loop time of 3.57732 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 = -10.6907476977 -10.6912121363 -10.6912121363 Force two-norm initial, final = 0.0865083 2.03328e-06 Force max component initial, final = 0.0845462 1.53193e-06 Final line search alpha, max atom move = 1 1.53193e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8989 | 2.8989 | 2.8989 | 0.0 | 81.04 Neigh | 0.090567 | 0.090567 | 0.090567 | 0.0 | 2.53 Comm | 0.10328 | 0.10328 | 0.10328 | 0.0 | 2.89 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.021522 | 0.021522 | 0.021522 | 0.0 | 0.60 Other | | 0.4628 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 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 : 156954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156954 -10.686369 -10.686369 7.8547802 -2.5672838 0.25885128 25.872773 -10.686369 0 157000 -10.686676 -10.686676 0.12622693 0.23503608 0.05585834 0.087786357 -10.686676 0 157100 -10.686682 -10.686682 0.1633046 0.03873383 0.11851443 0.33266553 -10.686682 0 157200 -10.686683 -10.686683 0.045368629 0.0032129669 -0.070821758 0.20371468 -10.686683 0 157300 -10.686683 -10.686683 0.042990874 0.040554685 0.0064886807 0.081929254 -10.686683 0 157400 -10.686683 -10.686683 0.0089916987 -0.009144677 0.020739293 0.015380481 -10.686683 0 157500 -10.686683 -10.686683 -0.00074355177 0.0011683178 -0.0043474955 0.0009485224 -10.686683 0 157600 -10.686683 -10.686683 0.0023145939 0.0022952376 0.0021669378 0.0024816062 -10.686683 0 157628 -10.686683 -10.686683 6.9711907e-05 0.00033420934 -1.2453686e-05 -0.00011261994 -10.686683 0 Loop time of 4.10942 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6863689894 -10.6866832381 -10.6866832381 Force two-norm initial, final = 0.0699541 1.04543e-06 Force max component initial, final = 0.0682117 8.81493e-07 Final line search alpha, max atom move = 1 8.81493e-07 Iterations, force evaluations = 674 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4732 | 3.4732 | 3.4732 | 0.0 | 84.52 Neigh | 0.066956 | 0.066956 | 0.066956 | 0.0 | 1.63 Comm | 0.085964 | 0.085964 | 0.085964 | 0.0 | 2.09 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0013301 | 0.0013301 | 0.0013301 | 0.0 | 0.03 Other | | 0.4817 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 157628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157628 -10.682926 -10.682926 5.9995235 -2.3488536 0.24188612 20.105538 -10.682926 0 157700 -10.683119 -10.683119 -0.23084121 -0.16647317 -0.60121393 0.075163484 -10.683119 0 157800 -10.683122 -10.683122 0.12435415 0.12614617 0.11220284 0.13471343 -10.683122 0 157900 -10.683122 -10.683122 0.0077190799 0.025696755 0.0042739034 -0.0068134185 -10.683122 0 158000 -10.683122 -10.683122 -0.00069129377 -0.0026066419 -0.001781157 0.0023139176 -10.683122 0 158100 -10.683122 -10.683122 -0.00056269966 -0.0015704475 -0.0013920911 0.0012744396 -10.683122 0 158200 -10.683122 -10.683122 -0.00039844872 -0.0016434176 -0.0016993789 0.0021474503 -10.683122 0 158233 -10.683122 -10.683122 0.00028987838 0.00074893964 0.00086121532 -0.00074051984 -10.683122 0 Loop time of 3.65145 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6829258557 -10.6831222912 -10.6831222912 Force two-norm initial, final = 0.0544947 3.86279e-06 Force max component initial, final = 0.053027 2.27201e-06 Final line search alpha, max atom move = 1 2.27201e-06 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1261 | 3.1261 | 3.1261 | 0.0 | 85.61 Neigh | 0.024847 | 0.024847 | 0.024847 | 0.0 | 0.68 Comm | 0.038001 | 0.038001 | 0.038001 | 0.0 | 1.04 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.021544 | 0.021544 | 0.021544 | 0.0 | 0.59 Other | | 0.4408 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 158233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158233 -10.680368 -10.680368 4.411059 -1.8455227 0.21665167 14.862048 -10.680368 0 158300 -10.680476 -10.680476 -0.021809996 -0.022430955 -0.2083234 0.16532436 -10.680476 0 158400 -10.680477 -10.680477 0.099656122 0.019220506 0.083814462 0.1959334 -10.680477 0 158500 -10.680477 -10.680477 -0.028841884 0.0032204808 0.0023038561 -0.092049988 -10.680477 0 158600 -10.680478 -10.680478 0.0026760125 -0.002471846 0.0044002289 0.0060996545 -10.680478 0 158682 -10.680478 -10.680478 -1.3637232e-05 -1.6285219e-05 -4.4482069e-05 1.9855593e-05 -10.680478 0 Loop time of 2.71589 on 1 procs for 449 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6803679119 -10.6804775267 -10.6804775267 Force two-norm initial, final = 0.0403307 6.37559e-07 Force max component initial, final = 0.0392098 1.34588e-07 Final line search alpha, max atom move = 0.5 6.72939e-08 Iterations, force evaluations = 449 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3721 | 2.3721 | 2.3721 | 0.0 | 87.34 Neigh | 0.0043707 | 0.0043707 | 0.0043707 | 0.0 | 0.16 Comm | 0.097939 | 0.097939 | 0.097939 | 0.0 | 3.61 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.03 Other | | 0.2404 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 158682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158682 -10.678661 -10.678661 3.2792568 -0.77098887 0.30469859 10.304061 -10.678661 0 158700 -10.678707 -10.678707 0.67160986 0.26780555 2.9354054 -1.1883813 -10.678707 0 158800 -10.678714 -10.678714 0.14676928 0.079423768 0.13098168 0.2299024 -10.678714 0 158900 -10.678714 -10.678714 0.035656762 0.08644649 -0.0056655465 0.026189344 -10.678714 0 159000 -10.678714 -10.678714 0.0059646506 0.0077848046 0.014642891 -0.0045337435 -10.678714 0 159100 -10.678714 -10.678714 -3.450442e-05 9.9915502e-05 0.00035425683 -0.0005576856 -10.678714 0 159200 -10.678714 -10.678714 -7.3011194e-06 -8.2236292e-06 -8.6168334e-06 -5.0628957e-06 -10.678714 0 159300 -10.678714 -10.678714 7.2309175e-08 -1.1537383e-07 -1.2733242e-08 3.450346e-07 -10.678714 0 159388 -10.678714 -10.678714 -5.100902e-12 -9.4157311e-11 1.2299347e-10 -4.4138866e-11 -10.678714 0 Loop time of 4.26796 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6786609041 -10.678713646 -10.678713646 Force two-norm initial, final = 0.0278256 2.45211e-12 Force max component initial, final = 0.0271909 5.20406e-13 Final line search alpha, max atom move = 0.5 2.60203e-13 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5514 | 3.5514 | 3.5514 | 0.0 | 83.21 Neigh | 0.041176 | 0.041176 | 0.041176 | 0.0 | 0.96 Comm | 0.18051 | 0.18051 | 0.18051 | 0.0 | 4.23 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.017698 | 0.017698 | 0.017698 | 0.0 | 0.41 Other | | 0.477 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 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 : 159388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159388 -10.67778 -10.67778 1.49254 -0.76562973 0.042138945 5.2011108 -10.67778 0 159400 -10.677792 -10.677792 -0.11315493 -0.21309538 -0.18493043 0.058561018 -10.677792 0 159500 -10.677794 -10.677794 -0.091482715 -0.28995898 -0.21725545 0.23276628 -10.677794 0 159600 -10.677794 -10.677794 0.01111885 -0.04477548 -0.022022466 0.1001545 -10.677794 0 159700 -10.677794 -10.677794 0.0098612917 -0.00043410425 0.0038503889 0.02616759 -10.677794 0 159800 -10.677794 -10.677794 0.00041036361 -0.0010323225 -0.00072747847 0.0029908918 -10.677794 0 159900 -10.677794 -10.677794 0.00010788581 -2.252344e-05 7.7610948e-05 0.00026856991 -10.677794 0 159904 -10.677794 -10.677794 4.2739672e-05 6.3345786e-05 6.0782418e-05 4.0908115e-06 -10.677794 0 Loop time of 3.09459 on 1 procs for 516 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6777799287 -10.6777943148 -10.6777943148 Force two-norm initial, final = 0.0141625 2.35759e-07 Force max component initial, final = 0.0137273 1.67203e-07 Final line search alpha, max atom move = 1 1.67203e-07 Iterations, force evaluations = 516 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.637 | 2.637 | 2.637 | 0.0 | 85.21 Neigh | 0.022519 | 0.022519 | 0.022519 | 0.0 | 0.73 Comm | 0.1369 | 0.1369 | 0.1369 | 0.0 | 4.42 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.017346 | 0.017346 | 0.017346 | 0.0 | 0.56 Other | | 0.2806 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 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 : 159904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159904 -10.677712 -10.677712 0.14005884 -0.063340748 0.023437495 0.46007976 -10.677712 0 160000 -10.677713 -10.677713 -0.01192389 -0.036628864 0.021683656 -0.020826461 -10.677713 0 160100 -10.677713 -10.677713 -0.029448053 -0.084650194 0.009635864 -0.013329829 -10.677713 0 160200 -10.677713 -10.677713 0.021033313 0.025003174 0.014450905 0.023645861 -10.677713 0 160300 -10.677713 -10.677713 0.0050041034 -0.0095922168 0.012333693 0.012270834 -10.677713 0 160400 -10.677713 -10.677713 0.00013976489 0.00029369244 -0.00013716829 0.00026277051 -10.677713 0 160487 -10.677713 -10.677713 1.6860234e-05 6.2522238e-06 2.6677105e-05 1.7651372e-05 -10.677713 0 Loop time of 3.4665 on 1 procs for 583 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6777124846 -10.6777133396 -10.6777133396 Force two-norm initial, final = 0.00140593 8.66438e-08 Force max component initial, final = 0.00121438 7.04149e-08 Final line search alpha, max atom move = 1 7.04149e-08 Iterations, force evaluations = 583 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8919 | 2.8919 | 2.8919 | 0.0 | 83.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15925 | 0.15925 | 0.15925 | 0.0 | 4.59 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.03 Other | | 0.4141 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160487 -10.678462 -10.678462 -1.1841933 0.61591092 0.0030227303 -4.1715136 -10.678462 0 160500 -10.67847 -10.67847 -0.1226529 -0.2455909 -0.038257749 -0.084110056 -10.67847 0 160600 -10.678472 -10.678472 0.029630952 -0.19064701 0.11709302 0.16244684 -10.678472 0 160700 -10.678472 -10.678472 0.042795846 -0.0071946492 0.06887567 0.066706518 -10.678472 0 160800 -10.678472 -10.678472 8.2417899e-06 -6.3648696e-05 4.3479531e-05 4.4894535e-05 -10.678472 0 160842 -10.678472 -10.678472 -2.2078609e-08 -7.8489116e-07 -1.4998143e-07 8.6863676e-07 -10.678472 0 Loop time of 2.12098 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.67846185 -10.6784717237 -10.6784717237 Force two-norm initial, final = 0.0113659 2.0529e-07 Force max component initial, final = 0.0110108 4.8141e-08 Final line search alpha, max atom move = 0.5 2.40705e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8557 | 1.8557 | 1.8557 | 0.0 | 87.49 Neigh | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.05 Comm | 0.090144 | 0.090144 | 0.090144 | 0.0 | 4.25 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.03 Other | | 0.1732 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 160842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160842 -10.680028 -10.680028 -2.7703117 0.74577318 -0.18191938 -8.8747889 -10.680028 0 160900 -10.680068 -10.680068 -0.15259483 -0.030921717 -0.2002125 -0.22665026 -10.680068 0 161000 -10.680069 -10.680069 0.036047717 -0.011822717 0.0057498195 0.11421605 -10.680069 0 161100 -10.680069 -10.680069 0.014863721 0.1704565 -0.014861451 -0.11100389 -10.680069 0 161200 -10.68007 -10.68007 -0.030191884 0.29747348 0.076528701 -0.46457784 -10.68007 0 161300 -10.68007 -10.68007 -0.0032902371 -0.00080719909 -0.0098246085 0.00076109647 -10.68007 0 161400 -10.68007 -10.68007 -0.0018769526 0.001813235 -0.0011346623 -0.0063094306 -10.68007 0 161500 -10.68007 -10.68007 -6.0263964e-05 -0.00025401285 -6.4305102e-05 0.00013752606 -10.68007 0 161548 -10.68007 -10.68007 1.0455934e-08 3.286117e-07 5.928083e-07 -8.900522e-07 -10.68007 0 Loop time of 4.2408 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6800279741 -10.680069861 -10.680069861 Force two-norm initial, final = 0.0239798 4.95779e-08 Force max component initial, final = 0.0234237 1.21421e-08 Final line search alpha, max atom move = 0.5 6.07106e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6033 | 3.6033 | 3.6033 | 0.0 | 84.97 Neigh | 0.039933 | 0.039933 | 0.039933 | 0.0 | 0.94 Comm | 0.12317 | 0.12317 | 0.12317 | 0.0 | 2.90 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0014324 | 0.0014324 | 0.0014324 | 0.0 | 0.03 Other | | 0.4727 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 161548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161548 -10.68245 -10.68245 -3.9557888 1.2478291 -0.098190044 -13.017005 -10.68245 0 161600 -10.682538 -10.682538 -0.92794725 -0.42463866 -1.637884 -0.72131912 -10.682538 0 161700 -10.682543 -10.682543 0.080574919 -0.24646804 0.36269548 0.12549732 -10.682543 0 161800 -10.682543 -10.682543 -0.033411649 -0.096472123 0.029250959 -0.033013783 -10.682543 0 161900 -10.682544 -10.682544 -0.00068200902 -0.0052423114 0.0041475431 -0.00095125873 -10.682544 0 162000 -10.682544 -10.682544 0.025294724 0.07401621 0.040770464 -0.038902503 -10.682544 0 162100 -10.682544 -10.682544 0.0069309024 0.032602298 0.012231959 -0.02404155 -10.682544 0 162200 -10.682544 -10.682544 0.0009583283 0.0047401675 0.0016872461 -0.0035524287 -10.682544 0 162300 -10.682544 -10.682544 0.0036971169 0.0072241739 0.00043092519 0.0034362516 -10.682544 0 162394 -10.682544 -10.682544 -0.00084039403 -0.00085804234 -0.00091955487 -0.00074358488 -10.682544 0 Loop time of 5.04834 on 1 procs for 846 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6824500088 -10.6825435574 -10.6825435574 Force two-norm initial, final = 0.0352204 3.87024e-06 Force max component initial, final = 0.0343513 2.42618e-06 Final line search alpha, max atom move = 1 2.42618e-06 Iterations, force evaluations = 846 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2473 | 4.2473 | 4.2473 | 0.0 | 84.13 Neigh | 0.0047548 | 0.0047548 | 0.0047548 | 0.0 | 0.09 Comm | 0.18925 | 0.18925 | 0.18925 | 0.0 | 3.75 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0016558 | 0.0016558 | 0.0016558 | 0.0 | 0.03 Other | | 0.6051 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162394 -10.685754 -10.685754 -5.221464 1.8327938 -0.061867624 -17.435318 -10.685754 0 162400 -10.685865 -10.685865 -0.66809221 -0.84073482 -0.79954072 -0.3640011 -10.685865 0 162500 -10.685921 -10.685921 -0.17906613 -0.21562966 -0.077378733 -0.24419 -10.685921 0 162600 -10.685921 -10.685921 -0.027343349 -0.031726927 -0.013357164 -0.036945955 -10.685921 0 162700 -10.685921 -10.685921 -0.0098547922 -0.015810502 -0.0003922649 -0.01336161 -10.685921 0 162800 -10.685921 -10.685921 -0.00080650319 -0.0011432565 -0.00024920134 -0.0010270518 -10.685921 0 162828 -10.685921 -10.685921 4.760109e-05 0.0003019033 -9.083525e-06 -0.00015001651 -10.685921 0 Loop time of 2.61438 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6857544374 -10.6859210221 -10.6859210221 Force two-norm initial, final = 0.047201 8.91221e-07 Force max component initial, final = 0.0460007 7.9628e-07 Final line search alpha, max atom move = 1 7.9628e-07 Iterations, force evaluations = 434 867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4119 | 2.4119 | 2.4119 | 0.0 | 92.25 Neigh | 0.040961 | 0.040961 | 0.040961 | 0.0 | 1.57 Comm | 0.036076 | 0.036076 | 0.036076 | 0.0 | 1.38 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.03 Other | | 0.1245 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 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 : 162828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162828 -10.689977 -10.689977 -6.5650369 2.1685788 -0.069406863 -21.794283 -10.689977 0 162900 -10.690238 -10.690238 0.096135039 0.25950326 0.37055568 -0.34165383 -10.690238 0 163000 -10.690243 -10.690243 -0.24379993 -0.20664716 -0.2014578 -0.32329484 -10.690243 0 163100 -10.690243 -10.690243 -0.20144471 -0.18146859 -0.11734113 -0.30552441 -10.690243 0 163200 -10.690243 -10.690243 -0.028251199 -0.046097768 -0.0031414639 -0.035514365 -10.690243 0 163300 -10.690243 -10.690243 -0.023483388 -0.021195812 -0.023366013 -0.02588834 -10.690243 0 163400 -10.690244 -10.690244 -0.0051171575 3.0209454e-05 -0.007418316 -0.0079633659 -10.690244 0 163500 -10.690244 -10.690244 -0.0026945201 -0.004576731 0.0040955273 -0.0076023566 -10.690244 0 163600 -10.690244 -10.690244 -0.0031962364 -0.004356714 -0.0024114438 -0.0028205513 -10.690244 0 163700 -10.690244 -10.690244 -4.8338851e-05 -2.9062883e-05 -7.5985922e-05 -3.9967748e-05 -10.690244 0 163745 -10.690244 -10.690244 4.6234347e-06 1.0430309e-05 -5.9526237e-05 6.2966232e-05 -10.690244 0 Loop time of 5.51949 on 1 procs for 917 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6899772072 -10.6902435023 -10.6902435023 Force two-norm initial, final = 0.0589597 2.46789e-07 Force max component initial, final = 0.0574847 1.66078e-07 Final line search alpha, max atom move = 1 1.66078e-07 Iterations, force evaluations = 917 1831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7117 | 4.7117 | 4.7117 | 0.0 | 85.37 Neigh | 0.068965 | 0.068965 | 0.068965 | 0.0 | 1.25 Comm | 0.23348 | 0.23348 | 0.23348 | 0.0 | 4.23 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.022234 | 0.022234 | 0.022234 | 0.0 | 0.40 Other | | 0.4828 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 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 : 163745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163745 -10.695183 -10.695183 -7.9090985 2.4001613 -0.042448077 -26.085009 -10.695183 0 163800 -10.695554 -10.695554 -0.32052278 -1.029025 0.4900498 -0.42259314 -10.695554 0 163900 -10.695563 -10.695563 0.38560349 0.018655011 0.49720356 0.64095189 -10.695563 0 164000 -10.695566 -10.695566 0.1433476 0.29782575 -0.058830393 0.19104744 -10.695566 0 164100 -10.695567 -10.695567 -0.033158643 -0.022961142 -0.038163696 -0.038351091 -10.695567 0 164200 -10.695568 -10.695568 -0.01206037 0.077149599 -0.10241886 -0.010911849 -10.695568 0 164300 -10.695568 -10.695568 -0.0016793607 -0.013081303 -0.0095621437 0.017605365 -10.695568 0 164400 -10.695568 -10.695568 -0.0001043921 -0.001293991 0.00025473368 0.00072608104 -10.695568 0 164500 -10.695568 -10.695568 -0.00092729714 -0.00081437059 -0.0014220951 -0.00054542574 -10.695568 0 164600 -10.695568 -10.695568 0.00016741019 0.0002423794 -8.5347872e-06 0.00026838597 -10.695568 0 164700 -10.695568 -10.695568 -1.9106138e-06 -2.6398795e-06 1.2752074e-06 -4.3671692e-06 -10.695568 0 164800 -10.695568 -10.695568 2.6855889e-09 -1.274854e-07 7.9308191e-08 5.6233978e-08 -10.695568 0 164854 -10.695568 -10.695568 -9.214585e-09 1.3653967e-08 -1.1624129e-08 -2.9673593e-08 -10.695568 0 Loop time of 6.6536 on 1 procs for 1109 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6951833342 -10.6955680827 -10.6955680827 Force two-norm initial, final = 0.0705073 9.16265e-11 Force max component initial, final = 0.0687762 7.82378e-11 Final line search alpha, max atom move = 1 7.82378e-11 Iterations, force evaluations = 1109 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7613 | 5.7613 | 5.7613 | 0.0 | 86.59 Neigh | 0.048295 | 0.048295 | 0.048295 | 0.0 | 0.73 Comm | 0.14222 | 0.14222 | 0.14222 | 0.0 | 2.14 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.01 Modify | 0.022535 | 0.022535 | 0.022535 | 0.0 | 0.34 Other | | 0.6789 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 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 : 164854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164854 -10.701392 -10.701392 -9.2892563 2.6330718 -0.089463925 -30.411377 -10.701392 0 164900 -10.701862 -10.701862 0.016066633 0.4893607 -1.3541441 0.91298331 -10.701862 0 165000 -10.701891 -10.701891 -0.29577699 0.66515805 -0.39662497 -1.1558641 -10.701891 0 165100 -10.701901 -10.701901 -0.1544433 -0.57125143 0.090209808 0.01771173 -10.701901 0 165200 -10.701906 -10.701906 0.074093096 -0.25261183 -0.067762389 0.54265351 -10.701906 0 165300 -10.701909 -10.701909 -0.014876222 -0.07315515 -0.01088698 0.039413462 -10.701909 0 165400 -10.701909 -10.701909 -0.0040834172 -0.039043958 0.011773332 0.015020375 -10.701909 0 165500 -10.701909 -10.701909 -0.0031853671 -0.0099540898 0.00088706118 -0.0004890727 -10.701909 0 165600 -10.701909 -10.701909 0.0011310528 0.00084064269 0.00070939204 0.0018431236 -10.701909 0 165700 -10.701909 -10.701909 1.4356243e-05 1.141787e-06 7.0361399e-05 -2.8434456e-05 -10.701909 0 165720 -10.701909 -10.701909 -9.6898336e-06 -7.9052035e-06 -6.5576547e-06 -1.4606643e-05 -10.701909 0 Loop time of 5.18588 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7013922531 -10.7019094403 -10.7019094403 Force two-norm initial, final = 0.082124 4.73587e-08 Force max component initial, final = 0.0801485 3.8496e-08 Final line search alpha, max atom move = 1 3.8496e-08 Iterations, force evaluations = 866 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2958 | 4.2958 | 4.2958 | 0.0 | 82.84 Neigh | 0.024823 | 0.024823 | 0.024823 | 0.0 | 0.48 Comm | 0.23121 | 0.23121 | 0.23121 | 0.0 | 4.46 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.00173 | 0.00173 | 0.00173 | 0.0 | 0.03 Other | | 0.6321 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 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 : 165720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165720 -10.708582 -10.708582 -10.441152 2.4363218 0.12694455 -33.886721 -10.708582 0 165800 -10.70922 -10.70922 0.034151121 -0.62059926 0.79844392 -0.075391289 -10.70922 0 165900 -10.709234 -10.709234 0.016587212 -0.017187201 -0.083164369 0.15011321 -10.709234 0 166000 -10.709234 -10.709234 0.10002517 0.065214993 0.088769353 0.14609115 -10.709234 0 166100 -10.709234 -10.709234 0.0032600019 0.020520297 0.018220344 -0.028960636 -10.709234 0 166200 -10.709234 -10.709234 -4.8768962e-05 -0.0015138377 0.0024755487 -0.0011080179 -10.709234 0 166300 -10.709234 -10.709234 0.00046451258 0.00021331375 0.00070192219 0.0004783018 -10.709234 0 166400 -10.709234 -10.709234 2.1036652e-06 -6.8359761e-06 -4.9046574e-06 1.8051629e-05 -10.709234 0 166426 -10.709234 -10.709234 -6.7134851e-09 -3.789379e-08 2.4841091e-09 1.5269225e-08 -10.709234 0 Loop time of 4.28826 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.708581542 -10.7092343487 -10.7092343487 Force two-norm initial, final = 0.091411 1.60205e-08 Force max component initial, final = 0.0892642 3.67121e-09 Final line search alpha, max atom move = 0.5 1.8356e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5861 | 3.5861 | 3.5861 | 0.0 | 83.63 Neigh | 0.066794 | 0.066794 | 0.066794 | 0.0 | 1.56 Comm | 0.16919 | 0.16919 | 0.16919 | 0.0 | 3.95 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0014102 | 0.0014102 | 0.0014102 | 0.0 | 0.03 Other | | 0.4646 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 26 Dangerous builds = 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 : 166426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166426 -10.716654 -10.716654 -11.471206 1.740731 0.49140445 -36.645755 -10.716654 0 166500 -10.717409 -10.717409 -0.10686573 -0.42630455 -0.071660282 0.17736764 -10.717409 0 166600 -10.717427 -10.717427 0.13200623 0.40077377 0.3047108 -0.30946588 -10.717427 0 166700 -10.717428 -10.717428 0.11621292 0.24877888 -0.063650968 0.16351086 -10.717428 0 166800 -10.717429 -10.717429 0.048860823 0.008459095 0.050711216 0.087412159 -10.717429 0 166900 -10.717429 -10.717429 0.032354436 0.027865287 0.061180474 0.0080175479 -10.717429 0 167000 -10.717429 -10.717429 6.3453586e-06 -0.00010788826 0.00023687265 -0.00010994832 -10.717429 0 167100 -10.717429 -10.717429 -4.166379e-06 7.7892654e-06 -1.068718e-05 -9.6012219e-06 -10.717429 0 167126 -10.717429 -10.717429 1.1971601e-06 6.0537448e-06 -1.5303065e-06 -9.3195802e-07 -10.717429 0 Loop time of 4.29659 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7166539115 -10.7174294397 -10.7174294397 Force two-norm initial, final = 0.0987279 1.82207e-08 Force max component initial, final = 0.09648 1.59271e-08 Final line search alpha, max atom move = 1 1.59271e-08 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7675 | 3.7675 | 3.7675 | 0.0 | 87.69 Neigh | 0.098578 | 0.098578 | 0.098578 | 0.0 | 2.29 Comm | 0.047015 | 0.047015 | 0.047015 | 0.0 | 1.09 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.03 Other | | 0.3818 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 40 Dangerous builds = 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 : 167126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167126 -10.725381 -10.725381 -11.920886 1.0077783 1.2403446 -38.01078 -10.725381 0 167200 -10.726212 -10.726212 0.10459586 0.087282262 0.14196949 0.084535825 -10.726212 0 167300 -10.726223 -10.726223 -0.042291422 0.049956874 -0.22891091 0.052079772 -10.726223 0 167400 -10.726223 -10.726223 0.010077757 -0.021940516 -0.023061977 0.075235765 -10.726223 0 167500 -10.726223 -10.726223 -0.0014775229 -0.00096331258 -0.00031673085 -0.0031525253 -10.726223 0 167600 -10.726223 -10.726223 -0.00038819384 -0.00014683675 -0.00017458202 -0.00084316276 -10.726223 0 167616 -10.726223 -10.726223 0.00013710105 0.00017740596 0.00016092863 7.296854e-05 -10.726223 0 Loop time of 3.01308 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7253813016 -10.7262234325 -10.7262234325 Force two-norm initial, final = 0.102381 7.64995e-07 Force max component initial, final = 0.100017 4.66478e-07 Final line search alpha, max atom move = 1 4.66478e-07 Iterations, force evaluations = 490 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6507 | 2.6507 | 2.6507 | 0.0 | 87.97 Neigh | 0.13004 | 0.13004 | 0.13004 | 0.0 | 4.32 Comm | 0.10042 | 0.10042 | 0.10042 | 0.0 | 3.33 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.03 Other | | 0.1308 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167616 -10.734315 -10.734315 -11.768632 -0.20430532 2.2874653 -37.389055 -10.734315 0 167700 -10.735104 -10.735104 0.27469747 0.38951445 0.40548745 0.029090499 -10.735104 0 167800 -10.735137 -10.735137 0.014488989 0.046563974 0.082894275 -0.085991283 -10.735137 0 167900 -10.735137 -10.735137 0.017419262 0.065740625 0.0048367657 -0.018319605 -10.735137 0 168000 -10.735137 -10.735137 0.0085422049 0.013292752 0.00028758294 0.01204628 -10.735137 0 168100 -10.735137 -10.735137 0.0026016619 -0.00056468296 0.0052804944 0.0030891743 -10.735137 0 168200 -10.735137 -10.735137 0.00012850031 9.2246568e-05 0.00026542283 2.7831518e-05 -10.735137 0 168300 -10.735137 -10.735137 4.7446774e-05 0.00011187549 1.8195559e-05 1.2269272e-05 -10.735137 0 168323 -10.735137 -10.735137 -3.8552335e-08 -2.4346144e-07 -4.6688466e-08 1.744929e-07 -10.735137 0 Loop time of 4.41153 on 1 procs for 707 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7343152053 -10.7351373557 -10.7351373557 Force two-norm initial, final = 0.100821 1.33873e-08 Force max component initial, final = 0.0983256 2.67752e-09 Final line search alpha, max atom move = 0.5 1.33876e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7422 | 3.7422 | 3.7422 | 0.0 | 84.83 Neigh | 0.13935 | 0.13935 | 0.13935 | 0.0 | 3.16 Comm | 0.12898 | 0.12898 | 0.12898 | 0.0 | 2.92 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0014048 | 0.0014048 | 0.0014048 | 0.0 | 0.03 Other | | 0.3994 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 168323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168323 -10.742778 -10.742778 -11.086081 -2.2 3.2315281 -34.289771 -10.742778 0 168400 -10.743454 -10.743454 0.29321756 -1.1103408 0.63085958 1.3591339 -10.743454 0 168500 -10.743475 -10.743475 0.42495816 0.56031502 1.0458578 -0.33129829 -10.743475 0 168600 -10.743479 -10.743479 0.0089541588 -0.35628488 0.035547455 0.3475999 -10.743479 0 168700 -10.743481 -10.743481 -0.035812205 -0.13739177 -0.0023447267 0.032299877 -10.743481 0 168800 -10.743481 -10.743481 0.12046506 0.092518266 0.203712 0.065164916 -10.743481 0 168900 -10.743482 -10.743482 -0.012826385 -0.026576109 -0.01011342 -0.0017896243 -10.743482 0 169000 -10.743482 -10.743482 0.011959346 0.013662216 0.015709738 0.0065060844 -10.743482 0 169100 -10.743482 -10.743482 0.0012028878 -0.00028451498 0.0014164223 0.0024767559 -10.743482 0 169200 -10.743482 -10.743482 -0.0013853498 0.00022156104 -0.00079371146 -0.0035838989 -10.743482 0 169300 -10.743482 -10.743482 0.00067379157 0.00018471376 -0.00033000736 0.0021666683 -10.743482 0 169400 -10.743482 -10.743482 8.3400362e-05 -1.0018371e-05 -5.6986884e-05 0.00031720634 -10.743482 0 169500 -10.743482 -10.743482 -0.00010736766 -8.6960871e-05 -9.7205826e-05 -0.00013793629 -10.743482 0 169600 -10.743482 -10.743482 1.6309339e-06 1.5713726e-06 1.3373803e-06 1.9840489e-06 -10.743482 0 169690 -10.743482 -10.743482 -5.6015797e-09 9.8371556e-09 7.9004961e-09 -3.4542391e-08 -10.743482 0 Loop time of 8.3826 on 1 procs for 1367 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 = -10.7427784648 -10.7434815224 -10.7434815224 Force two-norm initial, final = 0.0928922 1.11088e-10 Force max component initial, final = 0.090128 9.08032e-11 Final line search alpha, max atom move = 1 9.08032e-11 Iterations, force evaluations = 1367 2731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1795 | 7.1795 | 7.1795 | 0.0 | 85.65 Neigh | 0.14032 | 0.14032 | 0.14032 | 0.0 | 1.67 Comm | 0.14825 | 0.14825 | 0.14825 | 0.0 | 1.77 Output | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.01 Modify | 0.0027106 | 0.0027106 | 0.0027106 | 0.0 | 0.03 Other | | 0.9113 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 169690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169690 -10.749925 -10.749925 -9.2011115 -4.381969 4.8722857 -28.093651 -10.749925 0 169700 -10.750271 -10.750271 -6.7234006 10.933888 -16.398317 -14.705773 -10.750271 0 169800 -10.750388 -10.750388 0.067966134 -0.3132886 0.30868462 0.20850238 -10.750388 0 169900 -10.75039 -10.75039 0.27851381 0.55016726 0.14767326 0.1377009 -10.75039 0 170000 -10.750392 -10.750392 0.047510708 0.10000493 -0.040397544 0.08292474 -10.750392 0 170100 -10.750393 -10.750393 -0.0089156919 -0.03038209 0.080632007 -0.076996992 -10.750393 0 170200 -10.750394 -10.750394 0.016302167 -0.047781244 -0.0041471545 0.1008349 -10.750394 0 170300 -10.750394 -10.750394 0.0027247414 0.029008888 -7.6685027e-05 -0.020757979 -10.750394 0 170400 -10.750394 -10.750394 0.016887783 0.018764825 0.014376515 0.017522008 -10.750394 0 170422 -10.750394 -10.750394 8.4742356e-05 -0.00055328299 0.00041907919 0.00038843087 -10.750394 0 Loop time of 4.43712 on 1 procs for 732 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7499248672 -10.7503936344 -10.7503936344 Force two-norm initial, final = 0.0776027 3.07076e-06 Force max component initial, final = 0.073807 1.45302e-06 Final line search alpha, max atom move = 1 1.45302e-06 Iterations, force evaluations = 732 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7051 | 3.7051 | 3.7051 | 0.0 | 83.50 Neigh | 0.0932 | 0.0932 | 0.0932 | 0.0 | 2.10 Comm | 0.10842 | 0.10842 | 0.10842 | 0.0 | 2.44 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0014126 | 0.0014126 | 0.0014126 | 0.0 | 0.03 Other | | 0.5287 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 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 : 170422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170422 -10.75486 -10.75486 -6.3241408 -6.642491 6.688516 -19.018447 -10.75486 0 170500 -10.75507 -10.75507 -0.86738673 -0.31799041 -1.5254604 -0.75870942 -10.75507 0 170600 -10.755077 -10.755077 -0.40543263 -0.27119506 -0.57169891 -0.37340393 -10.755077 0 170700 -10.755078 -10.755078 0.061719829 -0.014311878 0.11927245 0.080198913 -10.755078 0 170800 -10.755078 -10.755078 0.0477815 -0.038650688 0.093431055 0.088564133 -10.755078 0 170900 -10.755079 -10.755079 0.0033161755 -0.0028196566 0.00285479 0.009913393 -10.755079 0 171000 -10.755079 -10.755079 0.00041873768 -4.1946029e-05 0.0010154865 0.00028267258 -10.755079 0 171100 -10.755079 -10.755079 0.00016842793 9.916756e-05 0.00021817029 0.00018794594 -10.755079 0 171138 -10.755079 -10.755079 4.8375007e-05 9.5981357e-05 -1.2390592e-05 6.1534256e-05 -10.755079 0 Loop time of 4.34401 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7548604576 -10.7550785264 -10.7550785264 Force two-norm initial, final = 0.0569268 4.27175e-07 Force max component initial, final = 0.049947 2.52032e-07 Final line search alpha, max atom move = 0.5 1.26016e-07 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7204 | 3.7204 | 3.7204 | 0.0 | 85.64 Neigh | 0.072827 | 0.072827 | 0.072827 | 0.0 | 1.68 Comm | 0.10798 | 0.10798 | 0.10798 | 0.0 | 2.49 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.021832 | 0.021832 | 0.021832 | 0.0 | 0.50 Other | | 0.4207 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 171138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171138 -10.75706 -10.75706 -2.6255083 -8.3992822 8.4724562 -7.9496991 -10.75706 0 171200 -10.757107 -10.757107 0.081259149 0.057711433 0.097107823 0.08895819 -10.757107 0 171300 -10.757108 -10.757108 -0.032704342 0.034119528 -0.040947931 -0.091284623 -10.757108 0 171400 -10.757108 -10.757108 -0.015261991 0.026602434 -0.11095287 0.038564462 -10.757108 0 171500 -10.757108 -10.757108 0.024128235 0.015305678 0.015946283 0.041132743 -10.757108 0 171600 -10.757108 -10.757108 0.05009474 0.056520741 0.03302269 0.060740788 -10.757108 0 171700 -10.757108 -10.757108 0.010068936 0.0079155046 0.012888696 0.0094026063 -10.757108 0 171800 -10.757108 -10.757108 0.010848907 0.012061234 0.011976573 0.0085089141 -10.757108 0 171900 -10.757108 -10.757108 0.0013619694 -0.00015134979 0.002600566 0.001636692 -10.757108 0 171936 -10.757108 -10.757108 -0.00012935751 0.00023848046 -9.9753079e-05 -0.0005267999 -10.757108 0 Loop time of 4.75915 on 1 procs for 798 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7570596863 -10.7571081946 -10.7571081946 Force two-norm initial, final = 0.0380181 1.61141e-06 Force max component initial, final = 0.0222456 1.38324e-06 Final line search alpha, max atom move = 1 1.38324e-06 Iterations, force evaluations = 798 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9245 | 3.9245 | 3.9245 | 0.0 | 82.46 Neigh | 0.020488 | 0.020488 | 0.020488 | 0.0 | 0.43 Comm | 0.22407 | 0.22407 | 0.22407 | 0.0 | 4.71 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.0015674 | 0.0015674 | 0.0015674 | 0.0 | 0.03 Other | | 0.5882 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171936 -10.756587 -10.756587 0.85567698 -9.5741522 9.6254416 2.5157415 -10.756587 0 172000 -10.756599 -10.756599 0.02635838 0.081931438 0.033452068 -0.036308364 -10.756599 0 172100 -10.756599 -10.756599 -0.014062026 -0.0091217 -0.014980585 -0.018083794 -10.756599 0 172200 -10.756599 -10.756599 -0.0016577841 -0.0017395803 -0.0027311842 -0.00050258767 -10.756599 0 172270 -10.756599 -10.756599 0.00022833641 7.0252568e-05 0.00025311322 0.00036164345 -10.756599 0 Loop time of 2.01085 on 1 procs for 334 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7565866984 -10.7565994963 -10.7565994963 Force two-norm initial, final = 0.036311 1.19111e-06 Force max component initial, final = 0.0252706 9.49444e-07 Final line search alpha, max atom move = 1 9.49444e-07 Iterations, force evaluations = 334 667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7036 | 1.7036 | 1.7036 | 0.0 | 84.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093632 | 0.093632 | 0.093632 | 0.0 | 4.66 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.03 Other | | 0.2128 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172270 -10.753471 -10.753471 4.1748167 0.54032856 -0.74487359 12.728995 -10.753471 0 172300 -10.753556 -10.753556 0.33186634 1.0999532 -0.69728811 0.59293397 -10.753556 0 172400 -10.75356 -10.75356 0.12829988 0.27943004 0.054087354 0.051382256 -10.75356 0 172500 -10.75356 -10.75356 0.10936733 0.01974289 0.13178495 0.17657414 -10.75356 0 172600 -10.753561 -10.753561 0.12885136 0.18417613 0.061051697 0.14132624 -10.753561 0 172700 -10.753562 -10.753562 0.012462583 0.013781732 0.039283899 -0.015677882 -10.753562 0 172800 -10.753562 -10.753562 -0.0007399985 -0.0020326164 0.00011481697 -0.0003021961 -10.753562 0 172900 -10.753562 -10.753562 -0.00029962917 -0.0003423472 -0.00015580824 -0.00040073208 -10.753562 0 173000 -10.753562 -10.753562 -1.0527194e-05 -1.9776766e-06 -2.2586898e-05 -7.0170056e-06 -10.753562 0 173100 -10.753562 -10.753562 1.897618e-07 -1.3675351e-07 -1.9404784e-08 7.2544369e-07 -10.753562 0 173200 -10.753562 -10.753562 6.6840175e-09 1.4850482e-08 1.8266422e-08 -1.3064853e-08 -10.753562 0 173300 -10.753562 -10.753562 -3.9498487e-09 -1.2939091e-08 6.0459862e-09 -4.956441e-09 -10.753562 0 173325 -10.753562 -10.753562 -4.7412463e-10 -1.4367943e-09 -6.7437238e-10 6.8879282e-10 -10.753562 0 Loop time of 6.33631 on 1 procs for 1055 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7534711542 -10.7535617601 -10.7535617601 Force two-norm initial, final = 0.034425 4.65786e-12 Force max component initial, final = 0.0334196 3.77285e-12 Final line search alpha, max atom move = 1 3.77285e-12 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4737 | 5.4737 | 5.4737 | 0.0 | 86.39 Neigh | 0.047297 | 0.047297 | 0.047297 | 0.0 | 0.75 Comm | 0.15633 | 0.15633 | 0.15633 | 0.0 | 2.47 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.01 Modify | 0.022431 | 0.022431 | 0.022431 | 0.0 | 0.35 Other | | 0.6362 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 173325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173325 -10.750445 -10.750445 4.2773304 -9.5859357 9.2611698 13.156757 -10.750445 0 173400 -10.750543 -10.750543 0.04964674 -0.040050095 0.077969024 0.11102129 -10.750543 0 173500 -10.750544 -10.750544 0.011071246 0.021485815 -0.018936062 0.030663985 -10.750544 0 173600 -10.750544 -10.750544 0.038887301 0.057778333 0.061006147 -0.0021225767 -10.750544 0 173700 -10.750544 -10.750544 -0.0002055026 3.7509002e-05 -0.00046559227 -0.00018842452 -10.750544 0 173800 -10.750544 -10.750544 -1.2890874e-05 9.4145801e-05 -0.00014474621 1.1927788e-05 -10.750544 0 173900 -10.750544 -10.750544 -0.00016589978 -0.00017275032 -0.00018082592 -0.0001441231 -10.750544 0 174000 -10.750544 -10.750544 -8.4551089e-07 -4.2928455e-06 1.0092943e-05 -8.3366301e-06 -10.750544 0 174100 -10.750544 -10.750544 5.9079853e-07 1.7469591e-06 7.0201715e-07 -6.7658066e-07 -10.750544 0 174139 -10.750544 -10.750544 3.9204371e-08 6.2247187e-08 7.0836275e-08 -1.5470349e-08 -10.750544 0 Loop time of 4.87317 on 1 procs for 814 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7504448433 -10.7505435523 -10.7505435523 Force two-norm initial, final = 0.0498196 4.26807e-10 Force max component initial, final = 0.0345475 1.85995e-10 Final line search alpha, max atom move = 0.5 9.29977e-11 Iterations, force evaluations = 814 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1777 | 4.1777 | 4.1777 | 0.0 | 85.73 Neigh | 0.025816 | 0.025816 | 0.025816 | 0.0 | 0.53 Comm | 0.11072 | 0.11072 | 0.11072 | 0.0 | 2.27 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.01 Modify | 0.022062 | 0.022062 | 0.022062 | 0.0 | 0.45 Other | | 0.5366 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 174139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174139 -10.746403 -10.746403 5.6844376 -9.5235469 8.9387074 17.638152 -10.746403 0 174200 -10.746569 -10.746569 0.2749046 0.70734481 1.9094731 -1.7921041 -10.746569 0 174300 -10.746574 -10.746574 -0.013426034 0.15010747 -0.16843954 -0.02194603 -10.746574 0 174400 -10.746574 -10.746574 -0.023982349 0.037944327 -0.023464203 -0.086427172 -10.746574 0 174500 -10.746574 -10.746574 0.010229195 0.014279708 0.0082724103 0.0081354677 -10.746574 0 174558 -10.746574 -10.746574 0.00011616558 0.0002562162 0.00031359154 -0.00022131101 -10.746574 0 Loop time of 2.55366 on 1 procs for 419 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7464031858 -10.7465741999 -10.7465741999 Force two-norm initial, final = 0.0586033 1.35394e-06 Force max component initial, final = 0.0463217 8.23601e-07 Final line search alpha, max atom move = 1 8.23601e-07 Iterations, force evaluations = 419 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2336 | 2.2336 | 2.2336 | 0.0 | 87.46 Neigh | 0.024877 | 0.024877 | 0.024877 | 0.0 | 0.97 Comm | 0.072899 | 0.072899 | 0.072899 | 0.0 | 2.85 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.03 Other | | 0.2213 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 174558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174558 -10.74216 -10.74216 6.0691834 -8.6451839 7.8493536 19.00338 -10.74216 0 174600 -10.742342 -10.742342 -1.5677823 -3.5004635 -1.5838821 0.38099876 -10.742342 0 174700 -10.742349 -10.742349 -0.090759631 0.06390678 0.0085457811 -0.34473145 -10.742349 0 174800 -10.74235 -10.74235 -0.11353661 -0.16251481 -0.093655891 -0.08443912 -10.74235 0 174900 -10.74235 -10.74235 0.021171449 -0.056757161 0.05485828 0.065413228 -10.74235 0 175000 -10.74235 -10.74235 0.0075953521 0.021009705 0.017081041 -0.01530469 -10.74235 0 175100 -10.74235 -10.74235 0.000121338 0.00039725044 0.00020525854 -0.00023849497 -10.74235 0 175200 -10.74235 -10.74235 0.00020208139 0.00036739706 0.00077508798 -0.00053624088 -10.74235 0 175300 -10.74235 -10.74235 -4.7397004e-07 -3.2575611e-07 3.4814062e-08 -1.1309681e-06 -10.74235 0 175329 -10.74235 -10.74235 -2.0428303e-07 -2.7697878e-08 2.8526197e-07 -8.7041319e-07 -10.74235 0 Loop time of 4.62721 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7421603798 -10.7423501772 -10.7423501772 Force two-norm initial, final = 0.059673 3.23276e-09 Force max component initial, final = 0.0499175 2.2862e-09 Final line search alpha, max atom move = 0.5 1.1431e-09 Iterations, force evaluations = 771 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1086 | 4.1086 | 4.1086 | 0.0 | 88.79 Neigh | 0.005403 | 0.005403 | 0.005403 | 0.0 | 0.12 Comm | 0.20742 | 0.20742 | 0.20742 | 0.0 | 4.48 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0015254 | 0.0015254 | 0.0015254 | 0.0 | 0.03 Other | | 0.304 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 175329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175329 -10.738224 -10.738224 5.9566125 -6.7838963 6.8179721 17.835762 -10.738224 0 175400 -10.738385 -10.738385 -0.43361652 -0.80475689 -0.28439127 -0.21170141 -10.738385 0 175500 -10.73839 -10.73839 -0.0082302186 0.42138563 -0.21261871 -0.23345758 -10.73839 0 175600 -10.738392 -10.738392 -0.051310902 -0.10252821 0.11904129 -0.17044579 -10.738392 0 175700 -10.738393 -10.738393 -0.01527861 -0.012564093 -0.19055355 0.15728181 -10.738393 0 175800 -10.738393 -10.738393 -0.00015921008 -0.0011557691 -0.0012400404 0.0019181792 -10.738393 0 175900 -10.738393 -10.738393 0.00066961932 0.0012131126 0.0010319928 -0.0002362474 -10.738393 0 176000 -10.738393 -10.738393 -6.0531953e-05 -7.0218161e-05 -7.1660139e-05 -3.9717559e-05 -10.738393 0 176035 -10.738393 -10.738393 -2.5222829e-08 -1.742337e-07 1.8507166e-07 -8.650645e-08 -10.738393 0 Loop time of 4.24558 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7382243117 -10.7383929474 -10.7383929474 Force two-norm initial, final = 0.0543093 1.9253e-08 Force max component initial, final = 0.0468606 3.58389e-09 Final line search alpha, max atom move = 0.5 1.79194e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5093 | 3.5093 | 3.5093 | 0.0 | 82.66 Neigh | 0.020648 | 0.020648 | 0.020648 | 0.0 | 0.49 Comm | 0.24556 | 0.24556 | 0.24556 | 0.0 | 5.78 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.021835 | 0.021835 | 0.021835 | 0.0 | 0.51 Other | | 0.448 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 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 : 176035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176035 -10.73493 -10.73493 4.8698983 -5.3872238 4.9591798 15.037739 -10.73493 0 176100 -10.735048 -10.735048 0.21362869 -0.035029707 0.33149967 0.3444161 -10.735048 0 176200 -10.73505 -10.73505 0.070113707 0.088095211 0.011616926 0.11062899 -10.73505 0 176300 -10.73505 -10.73505 0.018071908 0.03198108 0.053412577 -0.031177933 -10.73505 0 176400 -10.73505 -10.73505 0.0033730875 -0.0045480088 -0.0040682756 0.018735547 -10.73505 0 176500 -10.73505 -10.73505 -0.00051415953 0.00038885956 0.00020408023 -0.0021354184 -10.73505 0 176600 -10.73505 -10.73505 1.2092646e-06 6.5304532e-07 7.8085323e-07 2.1938954e-06 -10.73505 0 176663 -10.73505 -10.73505 -8.7760656e-08 -2.3227398e-07 -1.999183e-07 1.6891032e-07 -10.73505 0 Loop time of 3.78797 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7349298581 -10.7350500114 -10.7350500114 Force two-norm initial, final = 0.0448714 1.02996e-09 Force max component initial, final = 0.0395179 6.1057e-10 Final line search alpha, max atom move = 1 6.1057e-10 Iterations, force evaluations = 628 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3335 | 3.3335 | 3.3335 | 0.0 | 88.00 Neigh | 0.023641 | 0.023641 | 0.023641 | 0.0 | 0.62 Comm | 0.12455 | 0.12455 | 0.12455 | 0.0 | 3.29 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 0.03 Other | | 0.3048 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 176663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176663 -10.732465 -10.732465 3.8333614 -3.697774 3.5778569 11.620001 -10.732465 0 176700 -10.732533 -10.732533 -0.11330295 -0.24387069 0.03398265 -0.1300208 -10.732533 0 176800 -10.732535 -10.732535 -0.048992569 -0.046721207 -0.078777081 -0.02147942 -10.732535 0 176900 -10.732535 -10.732535 -0.085095545 -0.16438576 -0.040480604 -0.050420269 -10.732535 0 177000 -10.732536 -10.732536 -0.14326731 -0.023777962 -0.2641695 -0.14185445 -10.732536 0 177100 -10.732536 -10.732536 -0.0021851314 -0.0053327648 -0.0019946936 0.00077206413 -10.732536 0 177200 -10.732536 -10.732536 0.0010042778 0.00063624383 -0.0046637348 0.0070403244 -10.732536 0 177300 -10.732536 -10.732536 0.0033427372 9.3286954e-06 0.0013107548 0.0087081282 -10.732536 0 177400 -10.732536 -10.732536 5.8839103e-05 -0.00080668599 -0.00041133504 0.0013945383 -10.732536 0 177456 -10.732536 -10.732536 0.00045634908 0.00041130489 0.00037342495 0.0005843174 -10.732536 0 Loop time of 4.76691 on 1 procs for 793 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7324654339 -10.7325364487 -10.7325364487 Force two-norm initial, final = 0.0340997 2.13182e-06 Force max component initial, final = 0.030542 1.53578e-06 Final line search alpha, max atom move = 1 1.53578e-06 Iterations, force evaluations = 793 1583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0473 | 4.0473 | 4.0473 | 0.0 | 84.90 Neigh | 0.02366 | 0.02366 | 0.02366 | 0.0 | 0.50 Comm | 0.17952 | 0.17952 | 0.17952 | 0.0 | 3.77 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.022054 | 0.022054 | 0.022054 | 0.0 | 0.46 Other | | 0.4941 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 177456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177456 -10.73094 -10.73094 2.5952446 -1.9895281 2.1654365 7.6098254 -10.73094 0 177500 -10.730969 -10.730969 0.12419837 0.51818941 -0.29828832 0.15269401 -10.730969 0 177600 -10.73097 -10.73097 0.0080199003 0.0055508807 0.0037095268 0.014799294 -10.73097 0 177700 -10.73097 -10.73097 0.0018976356 0.005627462 0.004761406 -0.0046959613 -10.73097 0 177800 -10.73097 -10.73097 0.00086653535 -0.0059629895 0.0030136369 0.0055489587 -10.73097 0 177900 -10.73097 -10.73097 -0.0034822755 -0.0038707642 -0.0026842729 -0.0038917894 -10.73097 0 178000 -10.73097 -10.73097 -0.0022129309 -0.0027085477 -0.0019519569 -0.0019782879 -10.73097 0 178100 -10.73097 -10.73097 -0.0019076463 -0.00151569 -0.0027865436 -0.0014207053 -10.73097 0 178200 -10.73097 -10.73097 0.00014895183 -0.0016799561 0.0021788565 -5.204485e-05 -10.73097 0 178300 -10.73097 -10.73097 -4.9418076e-05 -0.00017713161 0.00011236061 -8.3483228e-05 -10.73097 0 178400 -10.73097 -10.73097 -8.2397589e-07 -1.177535e-06 2.2079996e-08 -1.3164726e-06 -10.73097 0 178432 -10.73097 -10.73097 -5.4292336e-06 -7.909952e-06 -2.1880643e-06 -6.1896845e-06 -10.73097 0 Loop time of 5.65432 on 1 procs for 976 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7309404324 -10.730970255 -10.730970255 Force two-norm initial, final = 0.0218882 2.70541e-08 Force max component initial, final = 0.0200046 2.07963e-08 Final line search alpha, max atom move = 1 2.07963e-08 Iterations, force evaluations = 976 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7695 | 4.7695 | 4.7695 | 0.0 | 84.35 Neigh | 0.02251 | 0.02251 | 0.02251 | 0.0 | 0.40 Comm | 0.20263 | 0.20263 | 0.20263 | 0.0 | 3.58 Output | 0.01687 | 0.01687 | 0.01687 | 0.0 | 0.30 Modify | 0.0019364 | 0.0019364 | 0.0019364 | 0.0 | 0.03 Other | | 0.6408 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 178432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178432 -10.73041 -10.73041 1.0520299 -0.58488957 0.78409321 2.9568861 -10.73041 0 178500 -10.730416 -10.730416 -0.00072246683 -0.0061845497 -0.012276218 0.016293368 -10.730416 0 178600 -10.730416 -10.730416 0.047221164 0.1202278 0.027199351 -0.0057636638 -10.730416 0 178700 -10.730416 -10.730416 -0.0061481353 -0.0062741268 -0.0062726838 -0.0058975954 -10.730416 0 178800 -10.730416 -10.730416 -0.0037000361 -0.028650162 -0.02549727 0.043047323 -10.730416 0 178900 -10.730416 -10.730416 -0.0011161881 -0.0014005026 -0.0017733086 -0.0001747532 -10.730416 0 179000 -10.730416 -10.730416 -0.0016604896 -0.0020020756 -0.0022912718 -0.00068812143 -10.730416 0 179100 -10.730416 -10.730416 -1.2070837e-05 -1.4261761e-05 -1.3854993e-05 -8.0957565e-06 -10.730416 0 179136 -10.730416 -10.730416 -4.296855e-07 -8.796986e-07 -1.0233996e-06 6.1404168e-07 -10.730416 0 Loop time of 4.29001 on 1 procs for 704 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7304103134 -10.7304158081 -10.7304158081 Force two-norm initial, final = 0.00838885 1.25458e-08 Force max component initial, final = 0.00777383 2.69068e-09 Final line search alpha, max atom move = 0.5 1.34534e-09 Iterations, force evaluations = 704 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7857 | 3.7857 | 3.7857 | 0.0 | 88.24 Neigh | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.02 Comm | 0.12374 | 0.12374 | 0.12374 | 0.0 | 2.88 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.021821 | 0.021821 | 0.021821 | 0.0 | 0.51 Other | | 0.3574 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 179136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179136 -10.730882 -10.730882 -0.69533853 0.53660509 -0.56204292 -2.0605777 -10.730882 0 179200 -10.730885 -10.730885 0.043458038 0.051525201 0.037778783 0.041070131 -10.730885 0 179300 -10.730885 -10.730885 0.0077644368 0.039830941 -0.0047489828 -0.011788648 -10.730885 0 179400 -10.730885 -10.730885 -0.0025872785 0.016985571 0.003625791 -0.028373198 -10.730885 0 179490 -10.730885 -10.730885 2.7737095e-06 -3.1494544e-06 -8.1773744e-05 9.3244327e-05 -10.730885 0 Loop time of 2.11593 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.730882425 -10.7308854009 -10.7308854009 Force two-norm initial, final = 0.00594433 3.63658e-07 Force max component initial, final = 0.0054176 2.45156e-07 Final line search alpha, max atom move = 0.5 1.22578e-07 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8893 | 1.8893 | 1.8893 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089916 | 0.089916 | 0.089916 | 0.0 | 4.25 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.00 Modify | 0.021017 | 0.021017 | 0.021017 | 0.0 | 0.99 Other | | 0.1156 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179490 -10.732333 -10.732333 -2.1701611 1.89389 -1.8790484 -6.5253249 -10.732333 0 179500 -10.732349 -10.732349 -1.1959818 -3.1478363 -1.1823822 0.74227302 -10.732349 0 179600 -10.732356 -10.732356 0.014422878 -0.099819242 -0.071440088 0.21452796 -10.732356 0 179700 -10.732356 -10.732356 0.0042349232 0.019729718 -0.030744104 0.023719156 -10.732356 0 179800 -10.732356 -10.732356 -0.0052513612 0.0031355197 -0.015553289 -0.0033363143 -10.732356 0 179900 -10.732356 -10.732356 0.0051738156 0.011432039 -0.0003087723 0.00439818 -10.732356 0 180000 -10.732356 -10.732356 0.0073914825 0.017012785 -0.0011978361 0.0063594989 -10.732356 0 180091 -10.732356 -10.732356 -0.00021663431 -0.00013147412 -0.00038950481 -0.00012892401 -10.732356 0 Loop time of 3.65928 on 1 procs for 601 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 = -10.7323330365 -10.7323563066 -10.7323563066 Force two-norm initial, final = 0.0189155 1.8125e-06 Force max component initial, final = 0.0171557 1.02397e-06 Final line search alpha, max atom move = 1 1.02397e-06 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0206 | 3.0206 | 3.0206 | 0.0 | 82.55 Neigh | 0.045027 | 0.045027 | 0.045027 | 0.0 | 1.23 Comm | 0.082751 | 0.082751 | 0.082751 | 0.0 | 2.26 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.021631 | 0.021631 | 0.021631 | 0.0 | 0.59 Other | | 0.4891 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180091 -10.734717 -10.734717 -3.5247871 3.2357236 -3.1762876 -10.633797 -10.734717 0 180100 -10.734758 -10.734758 -0.37409591 -0.14281696 -0.0051586341 -0.97431214 -10.734758 0 180200 -10.734775 -10.734775 0.23992279 0.22857122 0.15773138 0.33346579 -10.734775 0 180300 -10.734777 -10.734777 0.05932137 0.18948848 -0.02667541 0.015151038 -10.734777 0 180400 -10.734778 -10.734778 0.074563614 0.12126132 0.039321342 0.063108178 -10.734778 0 180500 -10.734779 -10.734779 -0.075930477 -0.12149582 -0.1016086 -0.0046870162 -10.734779 0 180600 -10.734779 -10.734779 -0.010523891 0.0025698676 0.004564743 -0.038706284 -10.734779 0 180700 -10.734779 -10.734779 0.007496641 0.01276972 0.0066625701 0.0030576329 -10.734779 0 180800 -10.734779 -10.734779 0.00059672285 -0.0031328925 0.0043240753 0.00059898581 -10.734779 0 180900 -10.734779 -10.734779 -0.00018088737 -0.00020369864 -0.00015239771 -0.00018656576 -10.734779 0 181000 -10.734779 -10.734779 1.4856581e-06 5.5265194e-06 -2.3479887e-06 1.2784434e-06 -10.734779 0 181051 -10.734779 -10.734779 -8.2651176e-09 -9.9162568e-07 1.361274e-06 -3.9444368e-07 -10.734779 0 Loop time of 5.75789 on 1 procs for 960 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7347167597 -10.7347785791 -10.7347785791 Force two-norm initial, final = 0.0310054 4.60881e-09 Force max component initial, final = 0.0279548 3.5782e-09 Final line search alpha, max atom move = 1 3.5782e-09 Iterations, force evaluations = 960 1917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0775 | 5.0775 | 5.0775 | 0.0 | 88.18 Neigh | 0.025765 | 0.025765 | 0.025765 | 0.0 | 0.45 Comm | 0.11589 | 0.11589 | 0.11589 | 0.0 | 2.01 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.01 Modify | 0.0019102 | 0.0019102 | 0.0019102 | 0.0 | 0.03 Other | | 0.5364 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 181051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181051 -10.737935 -10.737935 -4.674333 4.566318 -4.4508502 -14.138467 -10.737935 0 181100 -10.738043 -10.738043 0.040540636 0.46920021 -0.055461823 -0.29211648 -10.738043 0 181200 -10.738046 -10.738046 0.037938414 0.079568878 -0.15182487 0.18607124 -10.738046 0 181300 -10.738046 -10.738046 -0.058820427 -0.084350878 -0.037953404 -0.054156998 -10.738046 0 181400 -10.738046 -10.738046 -0.00067818471 0.031191521 -0.010097002 -0.023129073 -10.738046 0 181500 -10.738046 -10.738046 -0.0022298502 -0.001264519 -0.0033447875 -0.0020802441 -10.738046 0 181600 -10.738046 -10.738046 0.00014637297 0.00048202475 9.4024862e-05 -0.00013693069 -10.738046 0 181700 -10.738046 -10.738046 1.5193871e-05 4.7612564e-06 2.3177846e-05 1.764251e-05 -10.738046 0 181757 -10.738046 -10.738046 1.9339005e-08 -1.4140285e-07 1.9797508e-08 1.7962236e-07 -10.738046 0 Loop time of 4.24327 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.73793533 -10.7380460229 -10.7380460229 Force two-norm initial, final = 0.0415856 4.68231e-08 Force max component initial, final = 0.0371628 1.0096e-08 Final line search alpha, max atom move = 0.5 5.04802e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6188 | 3.6188 | 3.6188 | 0.0 | 85.28 Neigh | 0.048305 | 0.048305 | 0.048305 | 0.0 | 1.14 Comm | 0.16401 | 0.16401 | 0.16401 | 0.0 | 3.87 Output | 0.016611 | 0.016611 | 0.016611 | 0.0 | 0.39 Modify | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.03 Other | | 0.3942 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 181757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181757 -10.741809 -10.741809 -5.6074877 5.8407133 -5.9175651 -16.745611 -10.741809 0 181800 -10.74196 -10.74196 0.13903401 1.4725835 -0.82401298 -0.23146845 -10.74196 0 181900 -10.741966 -10.741966 0.1060454 0.34315411 -0.082806312 0.057788396 -10.741966 0 182000 -10.741967 -10.741967 -0.035004128 -0.14749416 -0.028383077 0.070864856 -10.741967 0 182100 -10.741967 -10.741967 0.009092759 -0.0019001384 0.0020613616 0.027117054 -10.741967 0 182200 -10.741967 -10.741967 0.0041489562 0.006096975 0.0093766903 -0.0030267967 -10.741967 0 182300 -10.741967 -10.741967 -0.00024059299 0.00037810386 0.00040890966 -0.0015087925 -10.741967 0 182379 -10.741967 -10.741967 0.00035538673 9.6693411e-05 -6.6921627e-05 0.0010363884 -10.741967 0 Loop time of 3.74583 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 = -10.7418089152 -10.7419666587 -10.7419666587 Force two-norm initial, final = 0.0500975 2.93226e-06 Force max component initial, final = 0.0440074 2.72376e-06 Final line search alpha, max atom move = 1 2.72376e-06 Iterations, force evaluations = 622 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2472 | 3.2472 | 3.2472 | 0.0 | 86.69 Neigh | 0.024486 | 0.024486 | 0.024486 | 0.0 | 0.65 Comm | 0.063352 | 0.063352 | 0.063352 | 0.0 | 1.69 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0012579 | 0.0012579 | 0.0012579 | 0.0 | 0.03 Other | | 0.4093 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 15 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182379 -10.746041 -10.746041 -5.8742709 7.2960721 -7.0638859 -17.854999 -10.746041 0 182400 -10.746201 -10.746201 1.9003506 -2.4468203 3.582772 4.5651003 -10.746201 0 182500 -10.746221 -10.746221 0.10176137 -0.080756496 0.21085444 0.17518618 -10.746221 0 182600 -10.746221 -10.746221 0.076742438 -0.095582271 0.22336565 0.10244393 -10.746221 0 182700 -10.746222 -10.746222 0.13482726 0.10867831 0.21543383 0.080369634 -10.746222 0 182800 -10.746224 -10.746224 0.031167386 -0.045284546 -0.040239187 0.17902589 -10.746224 0 182900 -10.746224 -10.746224 -0.043648555 -0.03101506 0.030468869 -0.13039947 -10.746224 0 183000 -10.746224 -10.746224 0.037723813 0.034759287 0.02738678 0.051025372 -10.746224 0 183100 -10.746224 -10.746224 -0.003010521 -0.0025154541 -0.0026225119 -0.0038935968 -10.746224 0 183200 -10.746224 -10.746224 5.9303384e-07 0.0002232382 -9.2125145e-05 -0.00012933396 -10.746224 0 183216 -10.746224 -10.746224 0.00031786941 0.00047913105 0.00063793317 -0.00016345599 -10.746224 0 Loop time of 5.01073 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7460414742 -10.7462238577 -10.7462238577 Force two-norm initial, final = 0.0549826 2.14429e-06 Force max component initial, final = 0.0469125 1.67592e-06 Final line search alpha, max atom move = 1 1.67592e-06 Iterations, force evaluations = 837 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2953 | 4.2953 | 4.2953 | 0.0 | 85.72 Neigh | 0.026773 | 0.026773 | 0.026773 | 0.0 | 0.53 Comm | 0.12383 | 0.12383 | 0.12383 | 0.0 | 2.47 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0016351 | 0.0016351 | 0.0016351 | 0.0 | 0.03 Other | | 0.5629 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183216 -10.750152 -10.750152 -5.4638369 8.3501395 -7.7992343 -16.942416 -10.750152 0 183300 -10.750316 -10.750316 -0.02169816 0.13760862 -0.056932585 -0.14577052 -10.750316 0 183400 -10.750319 -10.750319 0.03873887 -0.041459694 0.028610815 0.12906549 -10.750319 0 183500 -10.750319 -10.750319 0.0020395285 0.11448378 0.027033084 -0.13539828 -10.750319 0 183600 -10.750319 -10.750319 0.0059190371 0.0074625859 0.028653871 -0.018359346 -10.750319 0 183700 -10.750319 -10.750319 -6.952018e-06 -0.00067005739 0.0018721188 -0.0012229175 -10.750319 0 183800 -10.750319 -10.750319 -2.1064783e-06 -1.4161797e-05 1.3173737e-05 -5.3313751e-06 -10.750319 0 183863 -10.750319 -10.750319 -7.4586978e-07 -3.0600675e-06 5.9929254e-06 -5.1704673e-06 -10.750319 0 Loop time of 3.89559 on 1 procs for 647 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7501515881 -10.7503189253 -10.7503189253 Force two-norm initial, final = 0.0546131 2.23822e-08 Force max component initial, final = 0.0445046 1.57414e-08 Final line search alpha, max atom move = 1 1.57414e-08 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3186 | 3.3186 | 3.3186 | 0.0 | 85.19 Neigh | 0.0053384 | 0.0053384 | 0.0053384 | 0.0 | 0.14 Comm | 0.18229 | 0.18229 | 0.18229 | 0.0 | 4.68 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.03 Other | | 0.3879 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 183863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183863 -10.753465 -10.753465 -4.36866 9.0299028 -8.7020531 -13.43383 -10.753465 0 183900 -10.753568 -10.753568 0.23244133 0.34307103 -0.063581874 0.41783485 -10.753568 0 184000 -10.753574 -10.753574 -0.23339278 -0.10735267 0.16966269 -0.76248837 -10.753574 0 184100 -10.753575 -10.753575 0.014513461 0.035644075 0.051262198 -0.043365889 -10.753575 0 184200 -10.753575 -10.753575 -0.0049940743 -0.0010760216 0.0029465794 -0.016852781 -10.753575 0 184300 -10.753575 -10.753575 -0.00030448617 0.0019193735 -0.0025428955 -0.00028993647 -10.753575 0 184400 -10.753575 -10.753575 0.0025235479 -0.00068120982 0.0071022301 0.0011496233 -10.753575 0 184500 -10.753575 -10.753575 -0.00035836474 -2.6479193e-05 -0.00059711926 -0.00045149577 -10.753575 0 184560 -10.753575 -10.753575 5.72602e-05 4.8679623e-05 7.5152666e-05 4.7948311e-05 -10.753575 0 Loop time of 4.20123 on 1 procs for 697 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7534654967 -10.7535748809 -10.7535748809 Force two-norm initial, final = 0.0489354 2.8749e-07 Force max component initial, final = 0.0352809 1.97378e-07 Final line search alpha, max atom move = 1 1.97378e-07 Iterations, force evaluations = 697 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5879 | 3.5879 | 3.5879 | 0.0 | 85.40 Neigh | 0.05844 | 0.05844 | 0.05844 | 0.0 | 1.39 Comm | 0.20067 | 0.20067 | 0.20067 | 0.0 | 4.78 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0013762 | 0.0013762 | 0.0013762 | 0.0 | 0.03 Other | | 0.3526 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 184560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184560 -10.755157 -10.755157 -2.117582 8.9940028 -8.6351419 -6.7116069 -10.755157 0 184600 -10.75519 -10.75519 0.18960756 0.33145846 0.28842328 -0.051059066 -10.75519 0 184700 -10.755191 -10.755191 0.074273257 0.036169751 0.045867946 0.14078207 -10.755191 0 184800 -10.755191 -10.755191 -0.006947204 -0.020613009 -0.028161734 0.02793313 -10.755191 0 184900 -10.755191 -10.755191 -0.0060834867 -0.0063236609 -0.0058575082 -0.006069291 -10.755191 0 184990 -10.755191 -10.755191 -0.00031525975 -0.00053307175 -5.0986002e-05 -0.00036172149 -10.755191 0 Loop time of 2.59797 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7551571129 -10.7551913803 -10.7551913803 Force two-norm initial, final = 0.0374281 2.68858e-06 Force max component initial, final = 0.023617 1.39932e-06 Final line search alpha, max atom move = 1 1.39932e-06 Iterations, force evaluations = 430 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1925 | 2.1925 | 2.1925 | 0.0 | 84.39 Neigh | 0.024174 | 0.024174 | 0.024174 | 0.0 | 0.93 Comm | 0.035929 | 0.035929 | 0.035929 | 0.0 | 1.38 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.00 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.03 Other | | 0.3444 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184990 -10.754442 -10.754442 1.1369982 8.48983 -8.1515939 3.0727585 -10.754442 0 185000 -10.754454 -10.754454 -1.5439536 0.55986951 -2.5348626 -2.6568677 -10.754454 0 185100 -10.754457 -10.754457 0.0044878488 -0.051957088 -0.0029518177 0.068372452 -10.754457 0 185200 -10.754457 -10.754457 -0.010266675 0.0099308374 -0.057667864 0.016937 -10.754457 0 185300 -10.754457 -10.754457 0.008265025 0.033239923 0.002725828 -0.011170676 -10.754457 0 185400 -10.754457 -10.754457 0.00011854009 -0.00042918676 0.00064766055 0.00013714649 -10.754457 0 185500 -10.754457 -10.754457 0.00012508521 0.00051079029 -0.0006219492 0.00048641455 -10.754457 0 185600 -10.754457 -10.754457 -0.00011044985 -0.00060263421 0.00047926361 -0.00020797894 -10.754457 0 185696 -10.754457 -10.754457 4.0541356e-07 1.7280446e-06 3.4418902e-06 -3.9536941e-06 -10.754457 0 Loop time of 4.22265 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7544424859 -10.754457304 -10.754457304 Force two-norm initial, final = 0.0320479 3.5804e-07 Force max component initial, final = 0.0222914 8.7902e-08 Final line search alpha, max atom move = 0.5 4.3951e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5349 | 3.5349 | 3.5349 | 0.0 | 83.71 Neigh | 0.022546 | 0.022546 | 0.022546 | 0.0 | 0.53 Comm | 0.16351 | 0.16351 | 0.16351 | 0.0 | 3.87 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.03 Other | | 0.5 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185696 -10.750929 -10.750929 4.9704482 7.1551743 -7.0440217 14.800192 -10.750929 0 185700 -10.750956 -10.750956 -14.173571 -19.80906 -19.883681 -2.8279715 -10.750956 0 185800 -10.751048 -10.751048 0.51960662 0.12878456 1.0263075 0.40372776 -10.751048 0 185900 -10.751053 -10.751053 -0.059122582 -0.20362142 0.24099195 -0.21473828 -10.751053 0 186000 -10.751053 -10.751053 -0.057970013 -0.013202824 -0.16852251 0.007815298 -10.751053 0 186100 -10.751053 -10.751053 -0.0057548299 -0.046919028 0.031872438 -0.0022178996 -10.751053 0 186200 -10.751053 -10.751053 -0.0047971275 0.027254912 -0.027430506 -0.014215789 -10.751053 0 186300 -10.751053 -10.751053 -0.00019981811 0.00015698461 -0.00045827977 -0.00029815916 -10.751053 0 186400 -10.751053 -10.751053 7.2372452e-07 5.7731675e-05 3.2883813e-05 -8.8444314e-05 -10.751053 0 186426 -10.751053 -10.751053 3.8850092e-05 0.00010485543 7.8467428e-05 -6.6772583e-05 -10.751053 0 Loop time of 4.36422 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 = -10.7509292665 -10.7510534248 -10.7510534248 Force two-norm initial, final = 0.0478398 3.89811e-07 Force max component initial, final = 0.0388618 2.75342e-07 Final line search alpha, max atom move = 1 2.75342e-07 Iterations, force evaluations = 730 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6745 | 3.6745 | 3.6745 | 0.0 | 84.20 Neigh | 0.045126 | 0.045126 | 0.045126 | 0.0 | 1.03 Comm | 0.18502 | 0.18502 | 0.18502 | 0.0 | 4.24 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0014181 | 0.0014181 | 0.0014181 | 0.0 | 0.03 Other | | 0.458 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 186426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186426 -10.744841 -10.744841 8.6950825 5.1368188 -5.5092157 26.457644 -10.744841 0 186500 -10.745194 -10.745194 -0.107511 -1.5984206 -1.1251259 2.4010135 -10.745194 0 186600 -10.745203 -10.745203 -0.064300577 -0.1513833 0.043102537 -0.084620967 -10.745203 0 186700 -10.745203 -10.745203 -0.0053692696 -0.13270741 0.2829646 -0.166365 -10.745203 0 186800 -10.745203 -10.745203 0.00089430537 0.00077657553 -0.00028647402 0.0021928146 -10.745203 0 186900 -10.745203 -10.745203 0.0012381621 0.0019770213 0.0011577833 0.00057968177 -10.745203 0 187000 -10.745203 -10.745203 2.3211599e-06 1.049582e-06 3.6583606e-06 2.2555371e-06 -10.745203 0 187100 -10.745203 -10.745203 2.8241125e-07 3.4974142e-08 4.5191831e-07 3.603413e-07 -10.745203 0 187137 -10.745203 -10.745203 -2.5169295e-10 -1.2176616e-08 1.5467751e-09 9.874762e-09 -10.745203 0 Loop time of 4.31639 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7448414242 -10.7452034828 -10.7452034828 Force two-norm initial, final = 0.0739776 1.01067e-10 Force max component initial, final = 0.0694831 3.19878e-11 Final line search alpha, max atom move = 0.5 1.59939e-11 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7943 | 3.7943 | 3.7943 | 0.0 | 87.90 Neigh | 0.046419 | 0.046419 | 0.046419 | 0.0 | 1.08 Comm | 0.099398 | 0.099398 | 0.099398 | 0.0 | 2.30 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0013833 | 0.0013833 | 0.0013833 | 0.0 | 0.03 Other | | 0.3747 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 187137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187137 -10.736949 -10.736949 11.620222 2.8183866 -3.8695082 35.911786 -10.736949 0 187200 -10.737548 -10.737548 -0.59035296 -0.80642382 0.090068228 -1.0547033 -10.737548 0 187300 -10.737567 -10.737567 0.62933261 1.5056646 0.10525021 0.27708306 -10.737567 0 187400 -10.737573 -10.737573 -0.32085004 -0.56877634 0.19487759 -0.58865137 -10.737573 0 187500 -10.737582 -10.737582 -0.51412511 -0.1709953 -0.62898401 -0.74239603 -10.737582 0 187600 -10.737585 -10.737585 -0.0050324641 -0.0064161889 -0.0032645799 -0.0054166234 -10.737585 0 187700 -10.737585 -10.737585 0.0038331267 0.0051510583 0.0042922253 0.0020560965 -10.737585 0 187800 -10.737585 -10.737585 -0.0011897143 -0.00021758111 -0.002498317 -0.0008532447 -10.737585 0 187900 -10.737585 -10.737585 1.1793715e-05 -0.00038456238 -5.4813427e-05 0.00047475695 -10.737585 0 188000 -10.737585 -10.737585 -3.4754856e-05 4.7476818e-05 -0.00025296431 0.00010122292 -10.737585 0 188043 -10.737585 -10.737585 -2.8834592e-05 -1.6332342e-05 -7.5290185e-05 5.1187498e-06 -10.737585 0 Loop time of 5.46818 on 1 procs for 906 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7369493922 -10.7375850549 -10.7375850549 Force two-norm initial, final = 0.0975277 2.03179e-07 Force max component initial, final = 0.0943398 1.97876e-07 Final line search alpha, max atom move = 1 1.97876e-07 Iterations, force evaluations = 906 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6396 | 4.6396 | 4.6396 | 0.0 | 84.85 Neigh | 0.043294 | 0.043294 | 0.043294 | 0.0 | 0.79 Comm | 0.19965 | 0.19965 | 0.19965 | 0.0 | 3.65 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.01 Modify | 0.0018284 | 0.0018284 | 0.0018284 | 0.0 | 0.03 Other | | 0.5835 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 188043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188043 -10.728218 -10.728218 13.259467 0.55161619 -2.5765612 41.803347 -10.728218 0 188100 -10.729031 -10.729031 -2.3676164 -1.8877876 -3.4189779 -1.7960836 -10.729031 0 188200 -10.729048 -10.729048 0.020542869 0.71810966 -0.066779182 -0.58970187 -10.729048 0 188300 -10.72905 -10.72905 -0.19654052 -0.22298535 0.045396932 -0.41203315 -10.72905 0 188400 -10.729051 -10.729051 -0.015913225 0.49692207 -0.15141559 -0.39324615 -10.729051 0 188500 -10.729052 -10.729052 -0.002053573 0.002564417 0.002999018 -0.011724154 -10.729052 0 188600 -10.729052 -10.729052 0.0014078621 0.0020308683 0.0021538145 3.8903485e-05 -10.729052 0 188652 -10.729052 -10.729052 -0.00049525497 -0.00070077127 -0.00067985844 -0.0001051352 -10.729052 0 Loop time of 3.77173 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7282176916 -10.7290518054 -10.7290518054 Force two-norm initial, final = 0.112758 2.58661e-06 Force max component initial, final = 0.109862 1.84283e-06 Final line search alpha, max atom move = 1 1.84283e-06 Iterations, force evaluations = 609 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1974 | 3.1974 | 3.1974 | 0.0 | 84.77 Neigh | 0.079561 | 0.079561 | 0.079561 | 0.0 | 2.11 Comm | 0.16211 | 0.16211 | 0.16211 | 0.0 | 4.30 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.03 Other | | 0.3312 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188652 -10.719474 -10.719474 13.703917 -1.2566209 -1.6395158 44.007887 -10.719474 0 188700 -10.720334 -10.720334 -5.6641021 -12.171958 -4.4501832 -0.37016472 -10.720334 0 188800 -10.720374 -10.720374 -0.07965816 -0.0054334219 -0.088269445 -0.14527161 -10.720374 0 188900 -10.720375 -10.720375 0.002501711 0.065226175 0.095579789 -0.15330083 -10.720375 0 189000 -10.720375 -10.720375 -0.027634151 0.0088846097 -0.053331022 -0.038456042 -10.720375 0 189100 -10.720375 -10.720375 -0.082997224 -0.082061472 -0.063782128 -0.10314807 -10.720375 0 189200 -10.720375 -10.720375 -0.02896386 -0.037560039 -0.039753764 -0.0095777778 -10.720375 0 189300 -10.720375 -10.720375 -0.0077366089 0.013373768 -0.02293971 -0.013643885 -10.720375 0 189400 -10.720375 -10.720375 0.012376662 0.030306776 0.027128106 -0.020304895 -10.720375 0 189500 -10.720375 -10.720375 -0.00015489554 0.0004214111 0.0012406529 -0.0021267506 -10.720375 0 189600 -10.720375 -10.720375 -0.00033882415 0.00027072438 0.00018660034 -0.0014737972 -10.720375 0 189700 -10.720375 -10.720375 -0.00016942442 -0.00012089075 -3.9821179e-05 -0.00034756132 -10.720375 0 189722 -10.720375 -10.720375 7.8127528e-06 1.5607249e-05 1.531614e-05 -7.4851302e-06 -10.720375 0 Loop time of 6.50976 on 1 procs for 1070 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7194740109 -10.7203753451 -10.7203753451 Force two-norm initial, final = 0.118577 9.88616e-08 Force max component initial, final = 0.115713 4.1065e-08 Final line search alpha, max atom move = 0.5 2.05325e-08 Iterations, force evaluations = 1070 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5312 | 5.5312 | 5.5312 | 0.0 | 84.97 Neigh | 0.054939 | 0.054939 | 0.054939 | 0.0 | 0.84 Comm | 0.26324 | 0.26324 | 0.26324 | 0.0 | 4.04 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.01 Modify | 0.0021198 | 0.0021198 | 0.0021198 | 0.0 | 0.03 Other | | 0.6579 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 189722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189722 -10.711253 -10.711253 13.522322 -2.2033853 -0.56283197 43.333184 -10.711253 0 189800 -10.712111 -10.712111 -0.46962641 0.40039206 -0.29668508 -1.5125862 -10.712111 0 189900 -10.712115 -10.712115 -0.05345275 0.068727149 0.19876121 -0.42784661 -10.712115 0 190000 -10.712115 -10.712115 -0.035298164 -0.039235947 -0.047839299 -0.018819247 -10.712115 0 190100 -10.712115 -10.712115 0.021396567 0.0070129121 0.030286683 0.026890107 -10.712115 0 190200 -10.712115 -10.712115 0.0013338173 0.002848861 0.0011173357 3.5255149e-05 -10.712115 0 190300 -10.712115 -10.712115 0.0010526877 0.0013331138 0.0002780726 0.0015468768 -10.712115 0 190400 -10.712115 -10.712115 0.0027799305 0.001770554 0.0048100708 0.0017591667 -10.712115 0 190500 -10.712115 -10.712115 0.00087059955 0.0013546109 0.00032458975 0.00093259795 -10.712115 0 190501 -10.712115 -10.712115 0.00015208065 -4.7237859e-05 0.00068704204 -0.00018356222 -10.712115 0 Loop time of 4.80437 on 1 procs for 779 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7112528007 -10.7121151386 -10.7121151386 Force two-norm initial, final = 0.116769 1.90089e-06 Force max component initial, final = 0.114 1.80833e-06 Final line search alpha, max atom move = 1 1.80833e-06 Iterations, force evaluations = 779 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0592 | 4.0592 | 4.0592 | 0.0 | 84.49 Neigh | 0.071236 | 0.071236 | 0.071236 | 0.0 | 1.48 Comm | 0.18781 | 0.18781 | 0.18781 | 0.0 | 3.91 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0015528 | 0.0015528 | 0.0015528 | 0.0 | 0.03 Other | | 0.4843 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 190501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190501 -10.70386 -10.70386 12.406512 -3.0583406 -0.081392945 40.35927 -10.70386 0 190600 -10.704603 -10.704603 -0.059777755 -0.25995973 -0.11050367 0.19113013 -10.704603 0 190700 -10.704605 -10.704605 0.095063701 0.17193722 0.11781707 -0.0045631913 -10.704605 0 190800 -10.704605 -10.704605 -0.036634917 -0.048799955 -0.037739582 -0.023365214 -10.704605 0 190900 -10.704605 -10.704605 -0.044206036 -0.023979643 -0.064855416 -0.04378305 -10.704605 0 191000 -10.704605 -10.704605 -0.022296302 -0.033556212 -0.011103978 -0.022228716 -10.704605 0 191100 -10.704605 -10.704605 -0.0027051836 -0.0078179458 -0.0010305722 0.00073296704 -10.704605 0 191200 -10.704605 -10.704605 -0.00020063935 -0.00011210834 -0.00055641878 6.6609055e-05 -10.704605 0 191207 -10.704605 -10.704605 -1.993323e-07 -1.4171895e-06 -1.2192191e-07 9.4111457e-07 -10.704605 0 Loop time of 4.2817 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7038600379 -10.7046047115 -10.7046047115 Force two-norm initial, final = 0.108897 2.05543e-07 Force max component initial, final = 0.106235 5.54352e-08 Final line search alpha, max atom move = 0.5 2.77176e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5279 | 3.5279 | 3.5279 | 0.0 | 82.39 Neigh | 0.093251 | 0.093251 | 0.093251 | 0.0 | 2.18 Comm | 0.15998 | 0.15998 | 0.15998 | 0.0 | 3.74 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.041995 | 0.041995 | 0.041995 | 0.0 | 0.98 Other | | 0.4583 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 191207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191207 -10.697442 -10.697442 11.195606 -3.1077667 0.23009682 36.464487 -10.697442 0 191300 -10.698043 -10.698043 1.2492469 1.9999125 1.1475237 0.60030455 -10.698043 0 191400 -10.698045 -10.698045 0.086672944 0.011635795 0.11462357 0.13375947 -10.698045 0 191500 -10.698045 -10.698045 -0.011467924 0.090034984 -0.0016026689 -0.12283609 -10.698045 0 191600 -10.698045 -10.698045 -0.023342152 -0.038132823 -0.0118522 -0.020041434 -10.698045 0 191700 -10.698045 -10.698045 -0.0036732088 0.0051624974 -0.021059035 0.0048769115 -10.698045 0 191800 -10.698045 -10.698045 0.0026407094 -0.0015823003 0.0054744215 0.0040300071 -10.698045 0 191893 -10.698045 -10.698045 0.00060458629 0.00034087012 0.00019732636 0.0012755624 -10.698045 0 Loop time of 4.22708 on 1 procs for 686 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.697441796 -10.6980450135 -10.6980450135 Force two-norm initial, final = 0.0984236 3.75832e-06 Force max component initial, final = 0.096034 3.3593e-06 Final line search alpha, max atom move = 1 3.3593e-06 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5478 | 3.5478 | 3.5478 | 0.0 | 83.93 Neigh | 0.095835 | 0.095835 | 0.095835 | 0.0 | 2.27 Comm | 0.08268 | 0.08268 | 0.08268 | 0.0 | 1.96 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.021744 | 0.021744 | 0.021744 | 0.0 | 0.51 Other | | 0.4788 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 191893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191893 -10.692038 -10.692038 9.7060154 -2.7523364 0.35358985 31.516793 -10.692038 0 191900 -10.692339 -10.692339 1.4700517 1.5216135 1.3532657 1.535276 -10.692339 0 192000 -10.692494 -10.692494 -0.10516691 -0.060236152 -0.057654024 -0.19761055 -10.692494 0 192100 -10.692495 -10.692495 -0.030788901 -0.023612988 -0.076961275 0.0082075603 -10.692495 0 192200 -10.692495 -10.692495 0.14569923 0.13123735 0.13702282 0.16883752 -10.692495 0 192300 -10.692495 -10.692495 -0.012479862 -0.023057898 -0.015776508 0.0013948199 -10.692495 0 192400 -10.692495 -10.692495 0.00086609805 0.0011613332 0.00072551558 0.0007114454 -10.692495 0 192500 -10.692495 -10.692495 -7.4148591e-06 -8.765498e-06 -8.9944756e-06 -4.4846039e-06 -10.692495 0 192599 -10.692495 -10.692495 -3.3563308e-10 2.9936974e-10 -1.5455994e-09 2.3933036e-10 -10.692495 0 Loop time of 4.31545 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6920384937 -10.6924953545 -10.6924953545 Force two-norm initial, final = 0.085085 3.90162e-10 Force max component initial, final = 0.0830451 1.24651e-10 Final line search alpha, max atom move = 0.5 6.23255e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6718 | 3.6718 | 3.6718 | 0.0 | 85.08 Neigh | 0.029341 | 0.029341 | 0.029341 | 0.0 | 0.68 Comm | 0.12405 | 0.12405 | 0.12405 | 0.0 | 2.87 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0014238 | 0.0014238 | 0.0014238 | 0.0 | 0.03 Other | | 0.4886 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 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 : 192599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192599 -10.687641 -10.687641 7.6323407 -2.8390924 0.34075669 25.395358 -10.687641 0 192600 -10.687656 -10.687656 -4.7010706 -6.0607785 -5.0172037 -3.0252297 -10.687656 0 192700 -10.687945 -10.687945 0.29778172 -0.59187548 1.0692519 0.4159687 -10.687945 0 192800 -10.68795 -10.68795 -0.25565498 -0.30244034 -0.43354735 -0.030977268 -10.68795 0 192900 -10.687951 -10.687951 -0.12693408 -0.062147651 -0.32636696 0.0077123566 -10.687951 0 193000 -10.687951 -10.687951 -0.00057248811 0.0099604957 -0.00073758667 -0.010940373 -10.687951 0 193100 -10.687951 -10.687951 0.020390354 0.023815245 0.073168186 -0.035812368 -10.687951 0 193200 -10.687951 -10.687951 0.00019735127 0.00015581367 0.00033810302 9.81371e-05 -10.687951 0 193279 -10.687951 -10.687951 8.9555412e-05 3.0615454e-05 0.00040090617 -0.00016285538 -10.687951 0 Loop time of 4.11167 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6876413685 -10.6879513497 -10.6879513497 Force two-norm initial, final = 0.0687818 1.15313e-06 Force max component initial, final = 0.066946 1.0572e-06 Final line search alpha, max atom move = 1 1.0572e-06 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5481 | 3.5481 | 3.5481 | 0.0 | 86.29 Neigh | 0.026943 | 0.026943 | 0.026943 | 0.0 | 0.66 Comm | 0.12269 | 0.12269 | 0.12269 | 0.0 | 2.98 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.03 Other | | 0.4123 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 193279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193279 -10.684183 -10.684183 5.9885754 -2.4052566 0.32230619 20.048677 -10.684183 0 193300 -10.684355 -10.684355 0.334704 0.37291749 0.61194814 0.01924638 -10.684355 0 193400 -10.684366 -10.684366 0.14044036 0.42833625 -0.052365084 0.045349917 -10.684366 0 193500 -10.684371 -10.684371 0.29225288 0.23549784 0.3500353 0.29122551 -10.684371 0 193600 -10.684374 -10.684374 0.1997309 0.020178362 0.5054925 0.073521851 -10.684374 0 193700 -10.684377 -10.684377 0.077190931 0.21468475 0.22850707 -0.21161903 -10.684377 0 193800 -10.684377 -10.684377 0.0044501358 0.0056132893 0.0025408124 0.0051963058 -10.684377 0 193900 -10.684377 -10.684377 0.0023582405 0.0034487227 0.0085749143 -0.0049489154 -10.684377 0 194000 -10.684377 -10.684377 0.00038008462 -0.00024841364 -0.0002305586 0.0016192261 -10.684377 0 194100 -10.684377 -10.684377 -0.00011904285 -0.00035990599 -3.0766109e-05 3.354355e-05 -10.684377 0 194164 -10.684377 -10.684377 1.8567914e-05 0.00010696786 2.3369018e-05 -7.4633133e-05 -10.684377 0 Loop time of 5.35582 on 1 procs for 885 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6841825228 -10.6843773515 -10.6843773515 Force two-norm initial, final = 0.0543628 3.50303e-07 Force max component initial, final = 0.0528713 2.82184e-07 Final line search alpha, max atom move = 1 2.82184e-07 Iterations, force evaluations = 885 1769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5336 | 4.5336 | 4.5336 | 0.0 | 84.65 Neigh | 0.023708 | 0.023708 | 0.023708 | 0.0 | 0.44 Comm | 0.22739 | 0.22739 | 0.22739 | 0.0 | 4.25 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0017755 | 0.0017755 | 0.0017755 | 0.0 | 0.03 Other | | 0.5691 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 194164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194164 -10.681612 -10.681612 4.709523 -1.50812 0.34932606 15.287363 -10.681612 0 194200 -10.681717 -10.681717 -0.22512987 -0.094187883 -0.00033992375 -0.5808618 -10.681717 0 194300 -10.681725 -10.681725 0.078524314 0.047361424 0.063084253 0.12512726 -10.681725 0 194400 -10.681725 -10.681725 -0.010342945 -0.0022920265 -0.0075301653 -0.021206642 -10.681725 0 194500 -10.681725 -10.681725 0.0047483296 0.0034270949 0.0029294396 0.0078884544 -10.681725 0 194543 -10.681725 -10.681725 -0.00032634114 -0.00078068654 -0.00031407518 0.0001157383 -10.681725 0 Loop time of 2.31276 on 1 procs for 379 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6816117025 -10.6817250328 -10.6817250328 Force two-norm initial, final = 0.041348 2.59278e-06 Force max component initial, final = 0.0403271 2.05993e-06 Final line search alpha, max atom move = 1 2.05993e-06 Iterations, force evaluations = 379 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9064 | 1.9064 | 1.9064 | 0.0 | 82.43 Neigh | 0.048445 | 0.048445 | 0.048445 | 0.0 | 2.09 Comm | 0.054876 | 0.054876 | 0.054876 | 0.0 | 2.37 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.03 Other | | 0.3021 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 194543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194543 -10.679907 -10.679907 3.1656998 -0.97513917 0.26673918 10.205499 -10.679907 0 194600 -10.679958 -10.679958 0.039852581 0.043982488 0.03534951 0.040225743 -10.679958 0 194700 -10.679959 -10.679959 0.01494732 0.019737338 0.031857039 -0.0067524164 -10.679959 0 194800 -10.679959 -10.679959 -0.0081535816 -0.013820358 -0.013559488 0.0029191008 -10.679959 0 194900 -10.679959 -10.679959 8.794642e-06 -0.0023472016 0.0030299725 -0.00065638697 -10.679959 0 195000 -10.679959 -10.679959 -0.0002843244 -0.00013579546 -0.00071699143 -1.8631358e-07 -10.679959 0 195100 -10.679959 -10.679959 -1.3673339e-06 -3.9667892e-06 1.2946052e-06 -1.4298177e-06 -10.679959 0 195200 -10.679959 -10.679959 -3.8524291e-08 9.2339319e-09 -7.4226578e-08 -5.0580227e-08 -10.679959 0 195229 -10.679959 -10.679959 3.0088397e-09 4.8060084e-09 6.3844532e-09 -2.1639424e-09 -10.679959 0 Loop time of 4.14344 on 1 procs for 686 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.679907011 -10.6799588698 -10.6799588698 Force two-norm initial, final = 0.0276043 2.235e-11 Force max component initial, final = 0.0269279 1.68482e-11 Final line search alpha, max atom move = 1 1.68482e-11 Iterations, force evaluations = 686 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5177 | 3.5177 | 3.5177 | 0.0 | 84.90 Neigh | 0.01959 | 0.01959 | 0.01959 | 0.0 | 0.47 Comm | 0.16736 | 0.16736 | 0.16736 | 0.0 | 4.04 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0013723 | 0.0013723 | 0.0013723 | 0.0 | 0.03 Other | | 0.4372 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 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 : 195229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195229 -10.679029 -10.679029 1.4784467 -0.78291015 0.06096442 5.1572858 -10.679029 0 195300 -10.679043 -10.679043 -0.071503224 -0.086730433 0.17464197 -0.30242121 -10.679043 0 195400 -10.679043 -10.679043 -0.011956684 -0.013182458 -0.013341496 -0.0093460975 -10.679043 0 195471 -10.679043 -10.679043 -0.00064761682 -0.0004759983 -0.00085631929 -0.00061053285 -10.679043 0 Loop time of 1.46022 on 1 procs for 242 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6790289817 -10.6790431566 -10.6790431566 Force two-norm initial, final = 0.0140531 3.07292e-06 Force max component initial, final = 0.01361 2.25998e-06 Final line search alpha, max atom move = 1 2.25998e-06 Iterations, force evaluations = 242 483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2632 | 1.2632 | 1.2632 | 0.0 | 86.51 Neigh | 0.0022464 | 0.0022464 | 0.0022464 | 0.0 | 0.15 Comm | 0.090276 | 0.090276 | 0.090276 | 0.0 | 6.18 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.03 Other | | 0.1039 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 195471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195471 -10.678971 -10.678971 0.021894783 -0.25530386 -0.027487217 0.34847543 -10.678971 0 195500 -10.678971 -10.678971 0.014532484 0.026952659 0.038130895 -0.021486102 -10.678971 0 195600 -10.678972 -10.678972 -0.022429063 -0.026870323 -0.033765686 -0.0066511807 -10.678972 0 195700 -10.678972 -10.678972 0.00017844737 -0.00043251459 0.00037685335 0.00059100334 -10.678972 0 195800 -10.678972 -10.678972 2.5731379e-06 6.964033e-07 1.6562805e-05 -9.5397948e-06 -10.678972 0 195826 -10.678972 -10.678972 -2.2374231e-07 -3.1437471e-07 -1.2565431e-07 -2.3119791e-07 -10.678972 0 Loop time of 2.12364 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6789706269 -10.6789715081 -10.6789715081 Force two-norm initial, final = 0.00133839 2.30794e-08 Force max component initial, final = 0.000919698 4.34528e-09 Final line search alpha, max atom move = 0.5 2.17264e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7945 | 1.7945 | 1.7945 | 0.0 | 84.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15107 | 0.15107 | 0.15107 | 0.0 | 7.11 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.03 Other | | 0.1772 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195826 -10.679733 -10.679733 -1.0995172 0.83935873 0.038816009 -4.1767263 -10.679733 0 195900 -10.679743 -10.679743 -0.069055647 -0.038759461 -0.2585812 0.090173724 -10.679743 0 196000 -10.679743 -10.679743 -0.012462445 -0.066945883 -0.027514267 0.057072816 -10.679743 0 196100 -10.679743 -10.679743 0.013049828 0.0063344673 0.022168074 0.010646943 -10.679743 0 196200 -10.679743 -10.679743 0.00012093873 -8.5449092e-05 0.0025935546 -0.0021452894 -10.679743 0 196300 -10.679743 -10.679743 0.0022147753 0.0026692301 0.0023844074 0.0015906883 -10.679743 0 196355 -10.679743 -10.679743 -0.00022583831 -0.00023010326 -0.00057849325 0.00013108159 -10.679743 0 Loop time of 3.15843 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6797331568 -10.6797429878 -10.6797429878 Force two-norm initial, final = 0.0114777 1.69633e-06 Force max component initial, final = 0.0110233 1.52668e-06 Final line search alpha, max atom move = 1 1.52668e-06 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6013 | 2.6013 | 2.6013 | 0.0 | 82.36 Neigh | 0.0021622 | 0.0021622 | 0.0021622 | 0.0 | 0.07 Comm | 0.055842 | 0.055842 | 0.055842 | 0.0 | 1.77 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.03 Other | | 0.4979 | | | 15.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 196355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196355 -10.681322 -10.681322 -2.5930462 0.84065683 -0.064197792 -8.5555975 -10.681322 0 196400 -10.681361 -10.681361 -0.65596321 -1.2934377 -1.1987037 0.52425178 -10.681361 0 196500 -10.681362 -10.681362 -0.010014805 -0.16197983 0.0824839 0.049451512 -10.681362 0 196600 -10.681362 -10.681362 0.041262367 0.065829205 0.055010786 0.002947111 -10.681362 0 196700 -10.681362 -10.681362 -0.0098030321 -0.013893914 -0.01752979 0.0020146083 -10.681362 0 196800 -10.681362 -10.681362 0.0057613306 0.0066103171 0.0061927266 0.0044809482 -10.681362 0 196900 -10.681362 -10.681362 -5.8217862e-08 3.302772e-06 3.9153329e-06 -7.3927585e-06 -10.681362 0 196917 -10.681362 -10.681362 7.0779586e-06 1.2880076e-05 7.7547142e-06 5.9908502e-07 -10.681362 0 Loop time of 3.35145 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 = -10.6813219712 -10.6813624895 -10.6813624895 Force two-norm initial, final = 0.0231707 4.75256e-08 Force max component initial, final = 0.0225786 3.39858e-08 Final line search alpha, max atom move = 1 3.39858e-08 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8631 | 2.8631 | 2.8631 | 0.0 | 85.43 Neigh | 0.0021849 | 0.0021849 | 0.0021849 | 0.0 | 0.07 Comm | 0.13436 | 0.13436 | 0.13436 | 0.0 | 4.01 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.03 Other | | 0.3505 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 196917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196917 -10.683774 -10.683774 -3.784811 1.3550901 0.0040920571 -12.713615 -10.683774 0 197000 -10.683867 -10.683867 -0.11803703 -0.10980134 -0.096874742 -0.14743501 -10.683867 0 197100 -10.683868 -10.683868 0.088407827 0.087496512 0.067898129 0.10982884 -10.683868 0 197200 -10.683868 -10.683868 -0.011375676 -0.011129776 -0.010014893 -0.012982359 -10.683868 0 197300 -10.683868 -10.683868 0.00011055304 -0.0014508683 -0.00094150758 0.002724035 -10.683868 0 197400 -10.683868 -10.683868 -0.0081754464 -0.0079342055 -0.0085598217 -0.0080323119 -10.683868 0 197500 -10.683868 -10.683868 -0.00022889399 0.0024108438 -0.00012756126 -0.0029699645 -10.683868 0 197600 -10.683868 -10.683868 0.00059222659 0.00060682768 0.00058167547 0.00058817662 -10.683868 0 197700 -10.683868 -10.683868 0.00048678404 0.0011120417 -0.00052620287 0.0008745133 -10.683868 0 197753 -10.683868 -10.683868 2.4736758e-06 1.683245e-06 7.1559763e-06 -1.418194e-06 -10.683868 0 Loop time of 4.90476 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.6837741618 -10.683867618 -10.683867618 Force two-norm initial, final = 0.0344654 3.89936e-07 Force max component initial, final = 0.0335468 8.15057e-08 Final line search alpha, max atom move = 0.5 4.07529e-08 Iterations, force evaluations = 836 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1027 | 4.1027 | 4.1027 | 0.0 | 83.65 Neigh | 0.025728 | 0.025728 | 0.025728 | 0.0 | 0.52 Comm | 0.17193 | 0.17193 | 0.17193 | 0.0 | 3.51 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 0.03 Other | | 0.6025 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 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 : 197753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197753 -10.687113 -10.687113 -5.2497055 1.8833797 -0.13062234 -17.501874 -10.687113 0 197800 -10.687272 -10.687272 -0.29387568 0.50427965 -1.6383981 0.2524914 -10.687272 0 197900 -10.68728 -10.68728 0.023521811 -0.31897455 -0.20568927 0.59522925 -10.68728 0 198000 -10.687281 -10.687281 -0.0044136288 0.018810114 0.09735476 -0.12940576 -10.687281 0 198100 -10.687282 -10.687282 -0.032479 0.0019028605 -0.096041705 -0.0032981562 -10.687282 0 198200 -10.687282 -10.687282 -0.0070438661 -0.0029499705 -0.0090383557 -0.009143272 -10.687282 0 198300 -10.687282 -10.687282 -0.0019878586 -0.0013808995 -0.0027252172 -0.0018574592 -10.687282 0 198400 -10.687282 -10.687282 -0.002447635 -0.0025401507 -0.0030624117 -0.0017403426 -10.687282 0 198500 -10.687282 -10.687282 3.4482932e-05 7.575681e-05 6.6692399e-05 -3.9000415e-05 -10.687282 0 198600 -10.687282 -10.687282 -3.9991238e-05 -6.8114154e-05 -5.468434e-05 2.824778e-06 -10.687282 0 198700 -10.687282 -10.687282 3.2085011e-08 9.9221768e-08 4.3899318e-07 -4.4195992e-07 -10.687282 0 198800 -10.687282 -10.687282 1.3425672e-09 3.5721342e-09 -1.9489073e-09 2.4044747e-09 -10.687282 0 198811 -10.687282 -10.687282 -2.0064094e-10 -2.082738e-10 -1.8832513e-10 -2.0532389e-10 -10.687282 0 Loop time of 6.31993 on 1 procs for 1058 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6871132297 -10.6872816651 -10.6872816651 Force two-norm initial, final = 0.0473939 3.22453e-12 Force max component initial, final = 0.0461713 6.70539e-13 Final line search alpha, max atom move = 0.5 3.3527e-13 Iterations, force evaluations = 1058 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6076 | 5.6076 | 5.6076 | 0.0 | 88.73 Neigh | 0.026851 | 0.026851 | 0.026851 | 0.0 | 0.42 Comm | 0.19702 | 0.19702 | 0.19702 | 0.0 | 3.12 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.01 Modify | 0.0020509 | 0.0020509 | 0.0020509 | 0.0 | 0.03 Other | | 0.4861 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 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 : 198811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198811 -10.691375 -10.691375 -6.9940119 2.0522644 -0.4121998 -22.6221 -10.691375 0 198900 -10.691643 -10.691643 1.0796219 1.1435021 0.83414295 1.2612205 -10.691643 0 199000 -10.691649 -10.691649 -0.27747323 -0.42659397 -0.171736 -0.23408973 -10.691649 0 199100 -10.69165 -10.69165 0.029554538 -0.037567845 0.096132629 0.030098831 -10.69165 0 199200 -10.69165 -10.69165 -0.093370901 -0.020486117 -0.15210844 -0.10751815 -10.69165 0 199300 -10.69165 -10.69165 -0.00069411014 -0.0010264346 -0.00034425573 -0.00071164006 -10.69165 0 199393 -10.69165 -10.69165 -2.2835077e-05 -0.00022601348 0.00026721232 -0.00010970407 -10.69165 0 Loop time of 3.53603 on 1 procs for 582 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6913749739 -10.6916497137 -10.6916497137 Force two-norm initial, final = 0.0610961 9.75237e-07 Force max component initial, final = 0.0596616 7.04494e-07 Final line search alpha, max atom move = 1 7.04494e-07 Iterations, force evaluations = 582 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9964 | 2.9964 | 2.9964 | 0.0 | 84.74 Neigh | 0.086024 | 0.086024 | 0.086024 | 0.0 | 2.43 Comm | 0.1198 | 0.1198 | 0.1198 | 0.0 | 3.39 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.03 Other | | 0.3325 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 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 : 199393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199393 -10.696618 -10.696618 -8.3169801 2.2908114 -0.3995069 -26.842245 -10.696618 0 199400 -10.696876 -10.696876 -0.40311389 -0.91437184 -1.2476759 0.95270605 -10.696876 0 199500 -10.697009 -10.697009 0.11079689 -0.075652525 0.11771127 0.29033191 -10.697009 0 199600 -10.69701 -10.69701 -0.033098674 -0.041002488 0.14545863 -0.20375217 -10.69701 0 199700 -10.69701 -10.69701 0.0021657024 0.030003103 -0.021558886 -0.0019471091 -10.69701 0 199800 -10.69701 -10.69701 -0.014816844 -0.0081616723 -0.010682648 -0.025606214 -10.69701 0 199900 -10.69701 -10.69701 -0.00014189226 9.1482433e-06 -3.9016492e-05 -0.00039580853 -10.69701 0 199972 -10.69701 -10.69701 1.5500138e-06 -1.2155763e-05 -1.0633664e-05 2.7439468e-05 -10.69701 0 Loop time of 3.54054 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 = -10.696618379 -10.6970103151 -10.6970103151 Force two-norm initial, final = 0.0724564 9.43749e-08 Force max component initial, final = 0.0707651 7.23395e-08 Final line search alpha, max atom move = 1 7.23395e-08 Iterations, force evaluations = 579 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8546 | 2.8546 | 2.8546 | 0.0 | 80.63 Neigh | 0.090364 | 0.090364 | 0.090364 | 0.0 | 2.55 Comm | 0.23376 | 0.23376 | 0.23376 | 0.0 | 6.60 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.03 Other | | 0.3605 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 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 : 199972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199972 -10.702848 -10.702848 -9.2604439 2.729565 -0.21140892 -30.299488 -10.702848 0 200000 -10.703312 -10.703312 0.88090787 -1.5700598 -2.2051085 6.4178919 -10.703312 0 200100 -10.703348 -10.703348 -0.0060518378 0.32942399 -0.48547069 0.1378912 -10.703348 0 200200 -10.703355 -10.703355 -0.32621155 0.29264951 -0.66694208 -0.60434209 -10.703355 0 200300 -10.703359 -10.703359 -0.043043597 0.067649016 -0.22496048 0.028180668 -10.703359 0 200400 -10.703362 -10.703362 -0.080044462 0.038231436 -0.077378129 -0.20098669 -10.703362 0 200500 -10.703362 -10.703362 -0.0019390161 -0.035856764 -0.0029585109 0.032998227 -10.703362 0 200600 -10.703362 -10.703362 0.01779035 0.029612928 0.043077559 -0.019319437 -10.703362 0 200700 -10.703362 -10.703362 -0.0057780587 -0.0032699479 -0.0072140245 -0.0068502036 -10.703362 0 200800 -10.703362 -10.703362 -0.0014202052 -0.00066640524 -0.0012045707 -0.0023896395 -10.703362 0 200900 -10.703362 -10.703362 -0.00012517345 -2.2072003e-05 -5.2747288e-05 -0.00030070105 -10.703362 0 201000 -10.703362 -10.703362 -9.8585318e-05 5.83533e-05 2.4841911e-05 -0.00037895117 -10.703362 0 201032 -10.703362 -10.703362 5.0392297e-06 7.5660473e-05 1.934361e-05 -7.9886394e-05 -10.703362 0 Loop time of 6.34631 on 1 procs for 1060 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7028484214 -10.7033618344 -10.7033618344 Force two-norm initial, final = 0.0818476 2.97203e-07 Force max component initial, final = 0.0798446 2.10518e-07 Final line search alpha, max atom move = 1 2.10518e-07 Iterations, force evaluations = 1060 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3937 | 5.3937 | 5.3937 | 0.0 | 84.99 Neigh | 0.074093 | 0.074093 | 0.074093 | 0.0 | 1.17 Comm | 0.27531 | 0.27531 | 0.27531 | 0.0 | 4.34 Output | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.01 Modify | 0.0021551 | 0.0021551 | 0.0021551 | 0.0 | 0.03 Other | | 0.6006 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201032 -10.710017 -10.710017 -10.358818 2.5437525 -0.013753563 -33.606453 -10.710017 0 201100 -10.710641 -10.710641 0.16409227 0.36941692 0.11494637 0.0079135047 -10.710641 0 201200 -10.710656 -10.710656 -0.045403849 0.71103215 -0.44817866 -0.39906503 -10.710656 0 201300 -10.710658 -10.710658 -0.068178513 0.060911561 -0.075236463 -0.19021064 -10.710658 0 201400 -10.710658 -10.710658 0.007402341 0.0076965482 0.0050574804 0.0094529944 -10.710658 0 201500 -10.710658 -10.710658 -0.0031446815 0.0051726718 0.014840427 -0.029447143 -10.710658 0 201600 -10.710658 -10.710658 0.00065403914 0.0022360131 0.00075250063 -0.0010263963 -10.710658 0 201700 -10.710658 -10.710658 0.0066481317 0.0043137509 0.015009185 0.00062145882 -10.710658 0 201800 -10.710658 -10.710658 0.00060171557 0.0011274382 -2.8419564e-06 0.00068055049 -10.710658 0 201827 -10.710658 -10.710658 -0.00013062583 -0.00022707266 -2.5347243e-05 -0.00013945758 -10.710658 0 Loop time of 4.83272 on 1 procs for 795 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7100172003 -10.7106583942 -10.7106583942 Force two-norm initial, final = 0.0906792 7.94548e-07 Force max component initial, final = 0.0885164 5.97713e-07 Final line search alpha, max atom move = 1 5.97713e-07 Iterations, force evaluations = 795 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0695 | 4.0695 | 4.0695 | 0.0 | 84.21 Neigh | 0.098926 | 0.098926 | 0.098926 | 0.0 | 2.05 Comm | 0.12791 | 0.12791 | 0.12791 | 0.0 | 2.65 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.021875 | 0.021875 | 0.021875 | 0.0 | 0.45 Other | | 0.5142 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 40 Dangerous builds = 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 : 201827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201827 -10.717994 -10.717994 -11.388369 1.8611227 0.34426594 -36.370497 -10.717994 0 201900 -10.718741 -10.718741 -0.13968824 0.074592071 -0.23897984 -0.25467694 -10.718741 0 202000 -10.718749 -10.718749 -0.1054633 -0.17119334 -0.08645349 -0.058743081 -10.718749 0 202100 -10.718749 -10.718749 -0.038323878 -0.032058061 -0.1350051 0.052091523 -10.718749 0 202200 -10.71875 -10.71875 -0.013368736 0.024992739 -0.17595561 0.11085666 -10.71875 0 202300 -10.71875 -10.71875 0.00015546793 0.00013826859 -0.00026993267 0.00059806788 -10.71875 0 202338 -10.71875 -10.71875 0.00022277961 0.00029678813 0.00030645469 6.5096018e-05 -10.71875 0 Loop time of 3.11766 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 = -10.7179942523 -10.7187496434 -10.7187496434 Force two-norm initial, final = 0.0979709 2.18905e-06 Force max component initial, final = 0.0957465 8.06361e-07 Final line search alpha, max atom move = 1 8.06361e-07 Iterations, force evaluations = 511 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7282 | 2.7282 | 2.7282 | 0.0 | 87.51 Neigh | 0.093372 | 0.093372 | 0.093372 | 0.0 | 2.99 Comm | 0.060217 | 0.060217 | 0.060217 | 0.0 | 1.93 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.03 Other | | 0.2347 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202338 -10.726537 -10.726537 -11.721317 1.1255753 1.0568118 -37.346339 -10.726537 0 202400 -10.727302 -10.727302 -0.96281227 -1.7036191 0.1279845 -1.3128023 -10.727302 0 202500 -10.727328 -10.727328 -0.4439402 0.47952612 -0.43076927 -1.3805775 -10.727328 0 202600 -10.727337 -10.727337 0.37898009 0.73577201 -0.025282096 0.42645035 -10.727337 0 202700 -10.727343 -10.727343 -0.090046218 0.12429742 -0.52978491 0.13534883 -10.727343 0 202800 -10.727344 -10.727344 0.0075551908 0.02906896 -0.0067232587 0.00031987159 -10.727344 0 202900 -10.727344 -10.727344 0.0018440053 0.0031338998 0.00063018718 0.001767929 -10.727344 0 203000 -10.727344 -10.727344 5.8504653e-06 0.00017847164 -0.00032544469 0.00016452445 -10.727344 0 203022 -10.727344 -10.727344 2.0365377e-05 1.4242637e-05 0.00016778635 -0.00012093285 -10.727344 0 Loop time of 4.15565 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7265368351 -10.7273438316 -10.7273438316 Force two-norm initial, final = 0.100561 6.23733e-07 Force max component initial, final = 0.0982608 4.4124e-07 Final line search alpha, max atom move = 1 4.4124e-07 Iterations, force evaluations = 684 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.409 | 3.409 | 3.409 | 0.0 | 82.03 Neigh | 0.11061 | 0.11061 | 0.11061 | 0.0 | 2.66 Comm | 0.10748 | 0.10748 | 0.10748 | 0.0 | 2.59 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.021755 | 0.021755 | 0.021755 | 0.0 | 0.52 Other | | 0.5066 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 203022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203022 -10.735148 -10.735148 -11.50283 -0.26979623 1.7640401 -36.002734 -10.735148 0 203100 -10.735907 -10.735907 0.94580335 -0.036319292 2.0333089 0.84042045 -10.735907 0 203200 -10.735915 -10.735915 -0.0035067911 -0.017727735 0.0028722915 0.0043350704 -10.735915 0 203300 -10.735915 -10.735915 0.0084256835 -0.034452975 0.034228178 0.025501848 -10.735915 0 203400 -10.735915 -10.735915 0.00033428576 0.00043414101 0.00073559666 -0.00016688039 -10.735915 0 203500 -10.735915 -10.735915 0.00010371824 3.8905547e-05 8.0598825e-05 0.00019165035 -10.735915 0 203518 -10.735915 -10.735915 0.00010705139 8.7829279e-05 8.822649e-05 0.00014509841 -10.735915 0 Loop time of 3.07976 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7351482367 -10.7359153865 -10.7359153865 Force two-norm initial, final = 0.0970256 5.94971e-07 Force max component initial, final = 0.0946735 3.81594e-07 Final line search alpha, max atom move = 1 3.81594e-07 Iterations, force evaluations = 496 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7333 | 2.7333 | 2.7333 | 0.0 | 88.75 Neigh | 0.1578 | 0.1578 | 0.1578 | 0.0 | 5.12 Comm | 0.039982 | 0.039982 | 0.039982 | 0.0 | 1.30 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.021302 | 0.021302 | 0.021302 | 0.0 | 0.69 Other | | 0.1272 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203518 -10.743099 -10.743099 -10.394803 -2.0405768 3.015278 -32.15911 -10.743099 0 203600 -10.743689 -10.743689 -0.88765624 0.027682453 -0.2009805 -2.4896707 -10.743689 0 203700 -10.7437 -10.7437 -0.096547957 0.28241374 0.20062666 -0.77268427 -10.7437 0 203800 -10.743704 -10.743704 0.16058809 -0.090391586 0.38076081 0.19139504 -10.743704 0 203900 -10.743708 -10.743708 0.070928864 0.069609831 0.12468361 0.01849315 -10.743708 0 204000 -10.743708 -10.743708 0.024142348 0.0087064839 0.0032134525 0.060507108 -10.743708 0 204100 -10.743708 -10.743708 -0.0088000285 -0.0049221253 -0.00080400969 -0.02067395 -10.743708 0 204200 -10.743708 -10.743708 0.007160874 0.0025346824 0.0032291265 0.015718813 -10.743708 0 204300 -10.743708 -10.743708 0.0047875044 0.0057653736 0.0060101362 0.0025870035 -10.743708 0 204400 -10.743708 -10.743708 0.00026907444 7.6576545e-05 3.3177167e-05 0.00069746962 -10.743708 0 204500 -10.743708 -10.743708 -2.6867472e-05 -6.4225277e-05 -7.2460234e-05 5.6083094e-05 -10.743708 0 204573 -10.743708 -10.743708 -5.4682003e-07 -9.0003376e-07 -9.6993354e-07 2.2950722e-07 -10.743708 0 Loop time of 6.39185 on 1 procs for 1055 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7430989527 -10.7437084746 -10.7437084746 Force two-norm initial, final = 0.0871169 4.50761e-09 Force max component initial, final = 0.084523 2.54809e-09 Final line search alpha, max atom move = 0.5 1.27405e-09 Iterations, force evaluations = 1055 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5418 | 5.5418 | 5.5418 | 0.0 | 86.70 Neigh | 0.15553 | 0.15553 | 0.15553 | 0.0 | 2.43 Comm | 0.15764 | 0.15764 | 0.15764 | 0.0 | 2.47 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.01 Modify | 0.022497 | 0.022497 | 0.022497 | 0.0 | 0.35 Other | | 0.514 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 204573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204573 -10.749494 -10.749494 -8.26209 -4.1571565 4.5827784 -25.211892 -10.749494 0 204600 -10.749825 -10.749825 0.817308 2.5532881 1.1849305 -1.2862945 -10.749825 0 204700 -10.749867 -10.749867 -0.014371792 -0.0062955412 -0.01618676 -0.020633075 -10.749867 0 204800 -10.74987 -10.74987 -0.053873701 -0.081509004 -0.12186557 0.041753468 -10.74987 0 204900 -10.74987 -10.74987 0.021338118 -0.023781152 0.017653432 0.070142074 -10.74987 0 205000 -10.74987 -10.74987 -0.0051620895 -0.0044695103 -0.00031383342 -0.010702925 -10.74987 0 205020 -10.74987 -10.74987 -2.5986944e-05 -0.00096871453 0.00052163508 0.00036911862 -10.74987 0 Loop time of 2.69657 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 = -10.7494941557 -10.7498700003 -10.7498700003 Force two-norm initial, final = 0.0698313 3.08086e-06 Force max component initial, final = 0.0662355 2.54411e-06 Final line search alpha, max atom move = 1 2.54411e-06 Iterations, force evaluations = 447 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2029 | 2.2029 | 2.2029 | 0.0 | 81.69 Neigh | 0.06438 | 0.06438 | 0.06438 | 0.0 | 2.39 Comm | 0.093991 | 0.093991 | 0.093991 | 0.0 | 3.49 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.021298 | 0.021298 | 0.021298 | 0.0 | 0.79 Other | | 0.3138 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 205020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205020 -10.753527 -10.753527 -5.2043183 -6.3164097 6.2932941 -15.589839 -10.753527 0 205100 -10.753674 -10.753674 0.020047709 0.13329893 0.004825869 -0.07798167 -10.753674 0 205200 -10.753675 -10.753675 -0.026734997 0.0023914608 0.025897958 -0.10849441 -10.753675 0 205300 -10.753675 -10.753675 0.01501865 0.012133158 0.0038570041 0.029065789 -10.753675 0 205400 -10.753675 -10.753675 0.00016079668 0.00012158671 0.00010941 0.00025139333 -10.753675 0 205500 -10.753675 -10.753675 9.565121e-05 8.022922e-05 7.1771021e-05 0.00013495339 -10.753675 0 205600 -10.753675 -10.753675 8.0513266e-06 1.2754787e-05 1.1716589e-05 -3.1739545e-07 -10.753675 0 205700 -10.753675 -10.753675 1.9792907e-07 2.9722559e-07 3.0730815e-07 -1.0746535e-08 -10.753675 0 205792 -10.753675 -10.753675 1.4676428e-07 2.2121112e-07 -2.7380072e-08 2.4646178e-07 -10.753675 0 Loop time of 4.64472 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7535271042 -10.7536747116 -10.7536747116 Force two-norm initial, final = 0.0481181 8.73993e-10 Force max component initial, final = 0.0409438 6.47333e-10 Final line search alpha, max atom move = 1 6.47333e-10 Iterations, force evaluations = 772 1541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0803 | 4.0803 | 4.0803 | 0.0 | 87.85 Neigh | 0.006371 | 0.006371 | 0.006371 | 0.0 | 0.14 Comm | 0.15024 | 0.15024 | 0.15024 | 0.0 | 3.23 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.017936 | 0.017936 | 0.017936 | 0.0 | 0.39 Other | | 0.3896 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 205792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205792 -10.754792 -10.754792 -1.4483741 -7.9343711 7.9238206 -4.3345717 -10.754792 0 205800 -10.754808 -10.754808 0.039710794 -0.34127078 0.1476971 0.31270606 -10.754808 0 205900 -10.754813 -10.754813 -0.01304801 -0.011077889 -0.0068479497 -0.021218192 -10.754813 0 206000 -10.754813 -10.754813 0.039002607 0.017225275 0.041432609 0.058349937 -10.754813 0 206100 -10.754813 -10.754813 0.025449248 0.025579414 0.02030622 0.030462112 -10.754813 0 206200 -10.754814 -10.754814 0.00052916706 0.00044703524 -0.00017519818 0.0013156641 -10.754814 0 206300 -10.754814 -10.754814 -3.1091989e-05 -1.9861298e-05 0.00025737782 -0.00033079248 -10.754814 0 206400 -10.754814 -10.754814 4.3296073e-07 -7.611351e-07 -2.6182416e-08 2.0861997e-06 -10.754814 0 206498 -10.754814 -10.754814 5.1455729e-11 -1.9074562e-08 1.1744737e-08 7.4841919e-09 -10.754814 0 Loop time of 4.19078 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7547918207 -10.754813505 -10.754813505 Force two-norm initial, final = 0.0317493 4.63066e-10 Force max component initial, final = 0.0208342 1.27802e-10 Final line search alpha, max atom move = 0.5 6.3901e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7561 | 3.7561 | 3.7561 | 0.0 | 89.63 Neigh | 0.021408 | 0.021408 | 0.021408 | 0.0 | 0.51 Comm | 0.098546 | 0.098546 | 0.098546 | 0.0 | 2.35 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0014188 | 0.0014188 | 0.0014188 | 0.0 | 0.03 Other | | 0.313 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206498 -10.75351 -10.75351 1.7173707 -9.1526338 8.8061743 5.4985715 -10.75351 0 206500 -10.753516 -10.753516 0.051547355 0.82392984 -0.069408748 -0.59987903 -10.753516 0 206600 -10.753535 -10.753535 0.10496703 0.11270427 0.014570478 0.18762636 -10.753535 0 206700 -10.753535 -10.753535 -0.064827196 -0.073242748 -0.024461144 -0.096777696 -10.753535 0 206800 -10.753535 -10.753535 0.028634134 0.029915657 0.024550904 0.031435841 -10.753535 0 206900 -10.753535 -10.753535 -0.0022329836 -0.0148168 -0.0080697197 0.016187569 -10.753535 0 207000 -10.753535 -10.753535 0.0039830081 0.0042889111 0.0037775168 0.0038825965 -10.753535 0 207032 -10.753535 -10.753535 0.00063370226 0.0010071313 0.0014687859 -0.00057481037 -10.753535 0 Loop time of 3.18011 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.753509824 -10.7535352362 -10.7535352362 Force two-norm initial, final = 0.0365233 4.91823e-06 Force max component initial, final = 0.0240319 3.85598e-06 Final line search alpha, max atom move = 1 3.85598e-06 Iterations, force evaluations = 534 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7365 | 2.7365 | 2.7365 | 0.0 | 86.05 Neigh | 0.018438 | 0.018438 | 0.018438 | 0.0 | 0.58 Comm | 0.12935 | 0.12935 | 0.12935 | 0.0 | 4.07 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.03 Other | | 0.2946 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207032 -10.749977 -10.749977 5.0014282 0.82077041 -0.83272781 15.016242 -10.749977 0 207100 -10.750096 -10.750096 0.3495716 -0.015418618 0.49710906 0.56702435 -10.750096 0 207200 -10.750098 -10.750098 -0.016903533 -0.037745821 -0.062534786 0.049570009 -10.750098 0 207300 -10.750098 -10.750098 -0.0099400862 -0.046149476 -0.015680318 0.032009536 -10.750098 0 207400 -10.750098 -10.750098 0.024113771 0.04153999 0.017378717 0.013422604 -10.750098 0 207500 -10.750098 -10.750098 0.0062848109 0.0070124967 0.0048667157 0.0069752204 -10.750098 0 207600 -10.750098 -10.750098 7.815273e-07 -1.0626533e-05 1.2505054e-06 1.1720609e-05 -10.750098 0 207700 -10.750098 -10.750098 -2.0653107e-07 -8.1709818e-07 -4.5352725e-07 6.5103222e-07 -10.750098 0 207800 -10.750098 -10.750098 -6.1811085e-08 -4.6050106e-08 -6.3554253e-08 -7.5828897e-08 -10.750098 0 207900 -10.750098 -10.750098 1.5230128e-09 2.110507e-09 1.9695196e-09 4.8901184e-10 -10.750098 0 207901 -10.750098 -10.750098 -6.5582315e-10 2.0248947e-10 8.8817707e-11 -2.2587766e-09 -10.750098 0 Loop time of 5.20758 on 1 procs for 869 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7499773508 -10.7500981376 -10.7500981376 Force two-norm initial, final = 0.0405781 6.2352e-12 Force max component initial, final = 0.0394302 5.93079e-12 Final line search alpha, max atom move = 1 5.93079e-12 Iterations, force evaluations = 869 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.399 | 4.399 | 4.399 | 0.0 | 84.47 Neigh | 0.045111 | 0.045111 | 0.045111 | 0.0 | 0.87 Comm | 0.088057 | 0.088057 | 0.088057 | 0.0 | 1.69 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.022083 | 0.022083 | 0.022083 | 0.0 | 0.42 Other | | 0.653 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 207901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207901 -10.746346 -10.746346 5.0685919 -9.1320458 8.343243 15.994579 -10.746346 0 208000 -10.746483 -10.746483 0.019748513 1.055585 -0.78358839 -0.2127511 -10.746483 0 208100 -10.746485 -10.746485 0.003606611 0.019715224 -0.0085870178 -0.00030837266 -10.746485 0 208200 -10.746485 -10.746485 -0.0067803031 0.024874148 -0.0057369935 -0.039478064 -10.746485 0 208300 -10.746485 -10.746485 0.010466868 0.019243458 0.0030588736 0.0090982738 -10.746485 0 208400 -10.746485 -10.746485 0.0023334412 0.0047191135 0.0026996147 -0.00041840462 -10.746485 0 208500 -10.746485 -10.746485 -0.0023709866 -0.0023433463 -0.0021161334 -0.0026534802 -10.746485 0 208600 -10.746485 -10.746485 0.0021196165 0.0050598434 0.0028644066 -0.0015654004 -10.746485 0 208700 -10.746485 -10.746485 -0.00019888094 -0.00024721838 -0.00026848107 -8.094337e-05 -10.746485 0 208800 -10.746485 -10.746485 1.41874e-06 -1.5072162e-05 -1.7820148e-05 3.714853e-05 -10.746485 0 208810 -10.746485 -10.746485 0.00013127741 0.00011769525 8.6857834e-05 0.00018927913 -10.746485 0 Loop time of 5.44227 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7463456194 -10.7464851025 -10.7464851025 Force two-norm initial, final = 0.0539621 6.29881e-07 Force max component initial, final = 0.0420064 4.97067e-07 Final line search alpha, max atom move = 1 4.97067e-07 Iterations, force evaluations = 909 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.639 | 4.639 | 4.639 | 0.0 | 85.24 Neigh | 0.046202 | 0.046202 | 0.046202 | 0.0 | 0.85 Comm | 0.14248 | 0.14248 | 0.14248 | 0.0 | 2.62 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.01 Modify | 0.0017605 | 0.0017605 | 0.0017605 | 0.0 | 0.03 Other | | 0.6125 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208810 -10.74193 -10.74193 6.1864072 -8.6133062 7.7822406 19.390287 -10.74193 0 208900 -10.742133 -10.742133 0.45353462 0.63303161 0.41640034 0.3111719 -10.742133 0 209000 -10.742134 -10.742134 0.17554835 0.27729692 0.20679448 0.042553642 -10.742134 0 209100 -10.742135 -10.742135 -0.11767791 -0.18410444 -0.16462402 -0.0043052562 -10.742135 0 209200 -10.742135 -10.742135 -0.037217355 -0.068007708 -0.046088332 0.0024439759 -10.742135 0 209300 -10.742135 -10.742135 -0.01049943 -0.018670619 -0.010586575 -0.0022410952 -10.742135 0 209400 -10.742135 -10.742135 -0.0029573577 -0.0037734539 -0.0045661802 -0.00053243899 -10.742135 0 209500 -10.742135 -10.742135 -0.00060454788 -0.00059411948 -0.0010664626 -0.00015306155 -10.742135 0 209568 -10.742135 -10.742135 -2.6237173e-05 -0.0001635395 -0.00013489827 0.00021972625 -10.742135 0 Loop time of 4.5618 on 1 procs for 758 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7419302277 -10.7421353014 -10.7421353014 Force two-norm initial, final = 0.0605042 8.45566e-07 Force max component initial, final = 0.0509337 5.77127e-07 Final line search alpha, max atom move = 1 5.77127e-07 Iterations, force evaluations = 758 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9568 | 3.9568 | 3.9568 | 0.0 | 86.74 Neigh | 0.028974 | 0.028974 | 0.028974 | 0.0 | 0.64 Comm | 0.20259 | 0.20259 | 0.20259 | 0.0 | 4.44 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0014887 | 0.0014887 | 0.0014887 | 0.0 | 0.03 Other | | 0.3717 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 209568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209568 -10.737483 -10.737483 6.2337544 -8.020325 6.7196152 20.001973 -10.737483 0 209600 -10.737684 -10.737684 0.22321685 0.18353274 0.2129383 0.27317951 -10.737684 0 209700 -10.737693 -10.737693 -0.062160249 0.054968666 -0.02742201 -0.2140274 -10.737693 0 209800 -10.737694 -10.737694 -0.061910214 -0.062599677 -0.21167957 0.088548601 -10.737694 0 209900 -10.737694 -10.737694 -0.033042251 -0.017784125 0.017833952 -0.09917658 -10.737694 0 210000 -10.737695 -10.737695 -0.0095436878 0.046337689 0.00059973862 -0.07556849 -10.737695 0 210100 -10.737695 -10.737695 0.013047181 0.013668094 0.006872368 0.018601079 -10.737695 0 210200 -10.737695 -10.737695 -0.0010985602 -0.0014029527 -0.001508851 -0.00038387691 -10.737695 0 210290 -10.737695 -10.737695 -0.00039445084 0.00011105764 -0.00064287238 -0.00065153777 -10.737695 0 Loop time of 4.32601 on 1 procs for 722 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7374828306 -10.7376947716 -10.7376947716 Force two-norm initial, final = 0.0605062 2.42694e-06 Force max component initial, final = 0.0525529 1.71172e-06 Final line search alpha, max atom move = 1 1.71172e-06 Iterations, force evaluations = 722 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5213 | 3.5213 | 3.5213 | 0.0 | 81.40 Neigh | 0.0064814 | 0.0064814 | 0.0064814 | 0.0 | 0.15 Comm | 0.24197 | 0.24197 | 0.24197 | 0.0 | 5.59 Output | 0.020642 | 0.020642 | 0.020642 | 0.0 | 0.48 Modify | 0.0013874 | 0.0013874 | 0.0013874 | 0.0 | 0.03 Other | | 0.5342 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 210290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210290 -10.733452 -10.733452 6.1537637 -6.1085084 5.6497889 18.920011 -10.733452 0 210300 -10.733599 -10.733599 -1.6386827 -2.9351952 -0.21957347 -1.7612795 -10.733599 0 210400 -10.73363 -10.73363 0.58343965 0.50097912 0.51252194 0.7368179 -10.73363 0 210500 -10.733633 -10.733633 -0.12480504 -0.13272971 0.068829357 -0.31051478 -10.733633 0 210600 -10.733634 -10.733634 0.30702274 0.30734189 0.27111343 0.3426129 -10.733634 0 210700 -10.733635 -10.733635 0.01392978 0.0066791378 0.02486564 0.010244563 -10.733635 0 210800 -10.733635 -10.733635 6.6726908e-05 -1.1882739e-05 0.00010110162 0.00011096185 -10.733635 0 210822 -10.733635 -10.733635 -2.2732338e-05 0.00022930334 -1.4763392e-06 -0.00029602401 -10.733635 0 Loop time of 3.2299 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 = -10.7334521696 -10.7336351687 -10.7336351687 Force two-norm initial, final = 0.0554427 1.00156e-06 Force max component initial, final = 0.049722 7.77914e-07 Final line search alpha, max atom move = 1 7.77914e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7545 | 2.7545 | 2.7545 | 0.0 | 85.28 Neigh | 0.025714 | 0.025714 | 0.025714 | 0.0 | 0.80 Comm | 0.11352 | 0.11352 | 0.11352 | 0.0 | 3.51 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.03 Other | | 0.3349 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 210822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210822 -10.730128 -10.730128 5.1635197 -4.8943414 4.7929209 15.591979 -10.730128 0 210900 -10.730255 -10.730255 -0.053160173 0.0057097531 -0.73877366 0.57358338 -10.730255 0 211000 -10.730256 -10.730256 -0.050624756 -0.015876367 0.039666821 -0.17566472 -10.730256 0 211100 -10.730256 -10.730256 -0.021262388 -0.081130468 0.00074854053 0.016594763 -10.730256 0 211200 -10.730256 -10.730256 -0.024863503 -0.017236984 -0.025486609 -0.031866916 -10.730256 0 211300 -10.730256 -10.730256 -0.00052946231 0.0026251153 -0.00050311684 -0.0037103854 -10.730256 0 211400 -10.730256 -10.730256 4.6721299e-05 9.3527684e-05 -5.6352524e-06 5.2271467e-05 -10.730256 0 211500 -10.730256 -10.730256 4.5253383e-06 1.6084921e-05 -5.7026173e-06 3.1937112e-06 -10.730256 0 211551 -10.730256 -10.730256 1.354911e-08 2.3471546e-08 8.7926708e-08 -7.0750923e-08 -10.730256 0 Loop time of 4.35692 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7301279355 -10.7302556726 -10.7302556726 Force two-norm initial, final = 0.0457175 7.51295e-10 Force max component initial, final = 0.0409854 2.3116e-10 Final line search alpha, max atom move = 0.5 1.1558e-10 Iterations, force evaluations = 729 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8603 | 3.8603 | 3.8603 | 0.0 | 88.60 Neigh | 0.02355 | 0.02355 | 0.02355 | 0.0 | 0.54 Comm | 0.10359 | 0.10359 | 0.10359 | 0.0 | 2.38 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.021731 | 0.021731 | 0.021731 | 0.0 | 0.50 Other | | 0.3476 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211551 -10.727668 -10.727668 3.6549398 -3.5963208 3.0683636 11.492777 -10.727668 0 211600 -10.727737 -10.727737 0.14523486 0.20838603 0.041585353 0.1857332 -10.727737 0 211700 -10.727739 -10.727739 -0.05016249 0.052497078 -0.084555378 -0.11842917 -10.727739 0 211800 -10.727739 -10.727739 -0.054885505 -0.024614695 -0.049672296 -0.090369524 -10.727739 0 211900 -10.727739 -10.727739 -0.0071703615 -0.013406209 -0.0037704866 -0.0043343885 -10.727739 0 212000 -10.727739 -10.727739 -4.4914816e-05 3.2158964e-05 -9.9781138e-05 -6.7122275e-05 -10.727739 0 212023 -10.727739 -10.727739 -5.3426101e-07 3.7575074e-06 8.5577743e-06 -1.3918065e-05 -10.727739 0 Loop time of 2.84112 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7276682617 -10.727738797 -10.727738797 Force two-norm initial, final = 0.0333868 5.37226e-08 Force max component initial, final = 0.0302163 3.65917e-08 Final line search alpha, max atom move = 1 3.65917e-08 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.453 | 2.453 | 2.453 | 0.0 | 86.34 Neigh | 0.020732 | 0.020732 | 0.020732 | 0.0 | 0.73 Comm | 0.13554 | 0.13554 | 0.13554 | 0.0 | 4.77 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.03 Other | | 0.2307 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212023 -10.726162 -10.726162 2.5783609 -1.8192099 1.8784982 7.6757944 -10.726162 0 212100 -10.726192 -10.726192 0.18344141 0.37136157 0.30265081 -0.12368814 -10.726192 0 212200 -10.726192 -10.726192 0.012641813 0.013091719 0.0067085697 0.018125151 -10.726192 0 212300 -10.726192 -10.726192 -0.026984135 -0.015412196 -0.038695082 -0.026845129 -10.726192 0 212400 -10.726192 -10.726192 -0.0014708806 -0.0026059696 -0.010062444 0.0082557721 -10.726192 0 212500 -10.726192 -10.726192 0.0012069978 0.0021155013 6.4743025e-05 0.001440749 -10.726192 0 212600 -10.726192 -10.726192 -8.5887163e-05 0.0041638099 -0.0015389705 -0.0028825009 -10.726192 0 212700 -10.726192 -10.726192 -0.00011049394 -7.2984268e-06 -8.525608e-05 -0.00023892732 -10.726192 0 212734 -10.726192 -10.726192 3.3520102e-05 7.1360845e-05 1.4560589e-06 2.7743402e-05 -10.726192 0 Loop time of 4.26308 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7261619933 -10.7261921023 -10.7261921023 Force two-norm initial, final = 0.0217688 2.60021e-07 Force max component initial, final = 0.0201838 1.87671e-07 Final line search alpha, max atom move = 1 1.87671e-07 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6264 | 3.6264 | 3.6264 | 0.0 | 85.07 Neigh | 0.023639 | 0.023639 | 0.023639 | 0.0 | 0.55 Comm | 0.098712 | 0.098712 | 0.098712 | 0.0 | 2.32 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0013521 | 0.0013521 | 0.0013521 | 0.0 | 0.03 Other | | 0.5127 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 212734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212734 -10.72565 -10.72565 1.0293202 -0.51988771 0.67004139 2.937807 -10.72565 0 212800 -10.725655 -10.725655 -0.076996484 -0.19501416 -0.052228627 0.016253338 -10.725655 0 212900 -10.725655 -10.725655 0.024639728 0.091722029 0.0055762569 -0.023379103 -10.725655 0 213000 -10.725655 -10.725655 -0.073656811 -0.098445112 -0.088616047 -0.033909274 -10.725655 0 213100 -10.725655 -10.725655 0.083538942 0.19325505 -0.037611197 0.094972968 -10.725655 0 213200 -10.725655 -10.725655 0.00032002096 0.0044339451 -0.0044028388 0.00092895657 -10.725655 0 213246 -10.725655 -10.725655 0.00062012746 2.7163285e-05 0.0014379974 0.00039522169 -10.725655 0 Loop time of 3.07339 on 1 procs for 512 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7256499801 -10.7256553975 -10.7256553975 Force two-norm initial, final = 0.00824149 4.87631e-06 Force max component initial, final = 0.00772588 3.78181e-06 Final line search alpha, max atom move = 1 3.78181e-06 Iterations, force evaluations = 512 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6012 | 2.6012 | 2.6012 | 0.0 | 84.64 Neigh | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.04 Comm | 0.07533 | 0.07533 | 0.07533 | 0.0 | 2.45 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.021528 | 0.021528 | 0.021528 | 0.0 | 0.70 Other | | 0.374 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 213246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213246 -10.726129 -10.726129 -0.70923899 0.50964509 -0.50576171 -2.1316004 -10.726129 0 213300 -10.726132 -10.726132 -0.0074247921 -0.02326011 0.011206404 -0.01022067 -10.726132 0 213400 -10.726132 -10.726132 -0.021846259 -0.028636371 -0.043452107 0.0065497005 -10.726132 0 213500 -10.726132 -10.726132 -0.028445913 -0.038503636 -0.030489686 -0.016344417 -10.726132 0 213600 -10.726132 -10.726132 -0.00019009001 0.00011121196 -0.00079850128 0.00011701928 -10.726132 0 213700 -10.726132 -10.726132 -0.0037759862 -0.0072305846 -0.00031391644 -0.0037834576 -10.726132 0 213800 -10.726132 -10.726132 0.0021557333 0.0012511502 0.002384816 0.0028312338 -10.726132 0 213883 -10.726132 -10.726132 0.00037620759 0.00069460255 -9.0274589e-05 0.0005242948 -10.726132 0 Loop time of 3.81731 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 = -10.7261286706 -10.7261318038 -10.7261318038 Force two-norm initial, final = 0.00607348 2.37597e-06 Force max component initial, final = 0.00560594 1.82668e-06 Final line search alpha, max atom move = 1 1.82668e-06 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2717 | 3.2717 | 3.2717 | 0.0 | 85.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12034 | 0.12034 | 0.12034 | 0.0 | 3.15 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.03 Other | | 0.4238 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213883 -10.727583 -10.727583 -2.187077 1.7643264 -1.6580433 -6.6675139 -10.727583 0 213900 -10.727604 -10.727604 -0.58692422 -0.71320731 1.0530992 -2.1006646 -10.727604 0 214000 -10.727606 -10.727606 -0.079515403 -0.35812146 -0.050222902 0.16979815 -10.727606 0 214100 -10.727607 -10.727607 -0.013829887 0.0358558 -0.024290331 -0.053055129 -10.727607 0 214200 -10.727607 -10.727607 0.042413593 -0.0074824732 0.076648024 0.058075229 -10.727607 0 214300 -10.727607 -10.727607 -0.0011900142 0.0026197145 -0.0048209161 -0.0013688411 -10.727607 0 214400 -10.727607 -10.727607 -0.00012066916 -0.00019493399 -0.00027189194 0.00010481844 -10.727607 0 214500 -10.727607 -10.727607 -3.7413439e-05 -9.1021411e-05 -1.7577551e-05 -3.6413555e-06 -10.727607 0 214589 -10.727607 -10.727607 -1.135392e-08 -2.1469333e-08 -1.3136008e-09 -1.1278826e-08 -10.727607 0 Loop time of 4.27195 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7275825545 -10.7276066762 -10.7276066762 Force two-norm initial, final = 0.0190445 3.63993e-09 Force max component initial, final = 0.0175345 8.20394e-10 Final line search alpha, max atom move = 0.5 4.10197e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.601 | 3.601 | 3.601 | 0.0 | 84.29 Neigh | 0.024678 | 0.024678 | 0.024678 | 0.0 | 0.58 Comm | 0.15605 | 0.15605 | 0.15605 | 0.0 | 3.65 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.03 Other | | 0.4886 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214589 -10.729975 -10.729975 -3.5568789 2.9996246 -2.7919845 -10.878277 -10.729975 0 214600 -10.730027 -10.730027 0.39956304 -1.6302329 0.20067591 2.6282461 -10.730027 0 214700 -10.730039 -10.730039 -0.00562003 0.062155818 0.033884348 -0.11290026 -10.730039 0 214800 -10.730039 -10.730039 1.4534969e-05 0.0027937346 -0.021668072 0.018917943 -10.730039 0 214900 -10.730039 -10.730039 0.01874348 0.011532502 0.014130626 0.030567313 -10.730039 0 215000 -10.730039 -10.730039 0.00091523362 0.0094381199 -0.0042645237 -0.0024278954 -10.730039 0 215100 -10.730039 -10.730039 0.00089406591 0.00063164116 0.0013695279 0.00068102873 -10.730039 0 215129 -10.730039 -10.730039 0.00039162705 0.00079522588 0.00066368726 -0.00028403197 -10.730039 0 Loop time of 3.27944 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 = -10.7299753091 -10.730039498 -10.730039498 Force two-norm initial, final = 0.0311984 3.11191e-06 Force max component initial, final = 0.0286056 2.09071e-06 Final line search alpha, max atom move = 1 2.09071e-06 Iterations, force evaluations = 540 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7983 | 2.7983 | 2.7983 | 0.0 | 85.33 Neigh | 0.026917 | 0.026917 | 0.026917 | 0.0 | 0.82 Comm | 0.060381 | 0.060381 | 0.060381 | 0.0 | 1.84 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.03 Other | | 0.3926 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 215129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215129 -10.733228 -10.733228 -4.848842 4.1864974 -4.1391013 -14.593922 -10.733228 0 215200 -10.733337 -10.733337 0.7092506 0.50701027 1.0672851 0.55345643 -10.733337 0 215300 -10.733344 -10.733344 0.041774244 0.25804623 -0.030626141 -0.10209736 -10.733344 0 215400 -10.733345 -10.733345 -0.025709238 0.028045244 0.025171185 -0.13034414 -10.733345 0 215500 -10.733345 -10.733345 0.089501041 -0.10263868 0.11434823 0.25679357 -10.733345 0 215600 -10.733345 -10.733345 0.0020933368 -0.00055038173 -0.00018227681 0.0070126689 -10.733345 0 215700 -10.733345 -10.733345 -0.012041973 -0.0075578578 -0.0081008753 -0.020467185 -10.733345 0 215800 -10.733345 -10.733345 8.1323919e-05 0.00023393856 0.00021757379 -0.00020754059 -10.733345 0 215842 -10.733345 -10.733345 -4.1907e-08 -2.6211373e-05 2.9240465e-05 -3.1548128e-06 -10.733345 0 Loop time of 4.33623 on 1 procs for 713 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7332280469 -10.7333451375 -10.7333451375 Force two-norm initial, final = 0.0422205 1.6798e-07 Force max component initial, final = 0.0383705 7.68677e-08 Final line search alpha, max atom move = 0.5 3.84339e-08 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6595 | 3.6595 | 3.6595 | 0.0 | 84.39 Neigh | 0.070332 | 0.070332 | 0.070332 | 0.0 | 1.62 Comm | 0.21758 | 0.21758 | 0.21758 | 0.0 | 5.02 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0014222 | 0.0014222 | 0.0014222 | 0.0 | 0.03 Other | | 0.3871 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 17 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215842 -10.737195 -10.737195 -5.6632771 5.4131914 -5.0285843 -17.374438 -10.737195 0 215900 -10.737359 -10.737359 0.024372792 0.15856286 -0.2323041 0.14685963 -10.737359 0 216000 -10.737363 -10.737363 -0.031462854 0.039629433 -0.034983154 -0.099034842 -10.737363 0 216100 -10.737363 -10.737363 -0.0022388913 -0.0072122373 -0.003844954 0.0043405175 -10.737363 0 216193 -10.737363 -10.737363 2.2099689e-05 5.5827111e-05 1.2602913e-05 -2.130957e-06 -10.737363 0 Loop time of 2.16833 on 1 procs for 351 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7371946604 -10.7373629574 -10.7373629574 Force two-norm initial, final = 0.0506409 2.84656e-07 Force max component initial, final = 0.0456718 1.467e-07 Final line search alpha, max atom move = 1 1.467e-07 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.728 | 1.728 | 1.728 | 0.0 | 79.69 Neigh | 0.090375 | 0.090375 | 0.090375 | 0.0 | 4.17 Comm | 0.12744 | 0.12744 | 0.12744 | 0.0 | 5.88 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.03 Other | | 0.2218 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 216193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216193 -10.741609 -10.741609 -5.9513214 6.9645787 -5.9959907 -18.822552 -10.741609 0 216200 -10.741745 -10.741745 -0.78085917 -1.8028935 -1.8546298 1.3149458 -10.741745 0 216300 -10.741801 -10.741801 0.19976434 0.25140128 0.90074846 -0.55285671 -10.741801 0 216400 -10.741808 -10.741808 0.070127973 0.4576988 0.28506734 -0.53238222 -10.741808 0 216500 -10.741809 -10.741809 -0.13951946 -0.047968951 -0.1356123 -0.23497714 -10.741809 0 216600 -10.74181 -10.74181 -0.11232068 -0.16605341 -0.1547303 -0.016178329 -10.74181 0 216700 -10.74181 -10.74181 0.040589368 0.071729838 0.023915362 0.026122903 -10.74181 0 216800 -10.74181 -10.74181 -0.038867015 -0.024926406 -0.048970064 -0.042704574 -10.74181 0 216900 -10.74181 -10.74181 -0.00058028667 -0.0050238534 -0.009968251 0.013251244 -10.74181 0 217000 -10.74181 -10.74181 -0.0024596902 -0.0045646779 -0.0022205852 -0.00059380762 -10.74181 0 217030 -10.74181 -10.74181 -3.1001481e-05 -0.00064915516 -0.0005539357 0.0011100864 -10.74181 0 Loop time of 5.05236 on 1 procs for 837 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7416092818 -10.7418100929 -10.7418100929 Force two-norm initial, final = 0.0561344 3.6877e-06 Force max component initial, final = 0.049467 2.91759e-06 Final line search alpha, max atom move = 1 2.91759e-06 Iterations, force evaluations = 837 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3472 | 4.3472 | 4.3472 | 0.0 | 86.04 Neigh | 0.044302 | 0.044302 | 0.044302 | 0.0 | 0.88 Comm | 0.14452 | 0.14452 | 0.14452 | 0.0 | 2.86 Output | 0.016699 | 0.016699 | 0.016699 | 0.0 | 0.33 Modify | 0.0016508 | 0.0016508 | 0.0016508 | 0.0 | 0.03 Other | | 0.498 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 217030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217030 -10.746039 -10.746039 -6.1248502 7.286838 -7.0299558 -18.631433 -10.746039 0 217100 -10.746237 -10.746237 -0.08170582 -0.11875332 -1.1216003 0.99523616 -10.746237 0 217200 -10.746239 -10.746239 0.10718883 0.096847427 0.16702048 0.057698581 -10.746239 0 217300 -10.746239 -10.746239 0.018842213 0.0080093826 -0.00063001354 0.049147271 -10.746239 0 217400 -10.746239 -10.746239 0.0030603758 -0.0071994784 0.013093252 0.0032873538 -10.746239 0 217500 -10.746239 -10.746239 -0.00084988154 -0.0037635227 0.00079772239 0.00041615573 -10.746239 0 217530 -10.746239 -10.746239 0.00024852388 0.00027327335 0.00026140956 0.00021088873 -10.746239 0 Loop time of 3.03941 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 = -10.7460388684 -10.7462386101 -10.7462386101 Force two-norm initial, final = 0.0567849 1.16768e-06 Force max component initial, final = 0.048953 7.17695e-07 Final line search alpha, max atom move = 1 7.17695e-07 Iterations, force evaluations = 500 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5834 | 2.5834 | 2.5834 | 0.0 | 85.00 Neigh | 0.068192 | 0.068192 | 0.068192 | 0.0 | 2.24 Comm | 0.095828 | 0.095828 | 0.095828 | 0.0 | 3.15 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.03 Other | | 0.2908 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217530 -10.749878 -10.749878 -4.9782424 8.4057445 -7.63024 -15.710232 -10.749878 0 217600 -10.750022 -10.750022 -0.08854841 -0.11962119 -0.065463798 -0.080560245 -10.750022 0 217700 -10.750023 -10.750023 -0.0074923768 0.008622803 -0.074136569 0.043036636 -10.750023 0 217800 -10.750023 -10.750023 0.048854183 0.059619371 -0.0047408714 0.09168405 -10.750023 0 217900 -10.750023 -10.750023 -0.0031769324 -0.0013753689 -0.0023806433 -0.005774785 -10.750023 0 218000 -10.750023 -10.750023 -2.1562326e-05 -2.6241053e-05 4.2944537e-05 -8.1390462e-05 -10.750023 0 218100 -10.750023 -10.750023 -1.4806445e-08 -3.4341294e-08 1.1570633e-07 -1.2578437e-07 -10.750023 0 218200 -10.750023 -10.750023 -5.4465422e-09 -3.788562e-09 7.3010408e-09 -1.9852105e-08 -10.750023 0 218274 -10.750023 -10.750023 -1.3242797e-10 -7.7757618e-12 -7.9811447e-11 -3.0969669e-10 -10.750023 0 Loop time of 4.4967 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 = -10.7498775513 -10.7500232678 -10.7500232678 Force two-norm initial, final = 0.0517675 8.91977e-13 Force max component initial, final = 0.0412679 8.13578e-13 Final line search alpha, max atom move = 1 8.13578e-13 Iterations, force evaluations = 744 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9412 | 3.9412 | 3.9412 | 0.0 | 87.65 Neigh | 0.0032234 | 0.0032234 | 0.0032234 | 0.0 | 0.07 Comm | 0.12053 | 0.12053 | 0.12053 | 0.0 | 2.68 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.001478 | 0.001478 | 0.001478 | 0.0 | 0.03 Other | | 0.43 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218274 -10.752312 -10.752312 -3.1047292 8.2166401 -7.7023717 -9.8284561 -10.752312 0 218300 -10.752369 -10.752369 0.13092715 1.3219014 -0.44009068 -0.48902932 -10.752369 0 218400 -10.752374 -10.752374 0.078747667 0.18062011 0.0025895762 0.053033316 -10.752374 0 218500 -10.752374 -10.752374 0.0030695516 -0.031831299 0.030044278 0.010995676 -10.752374 0 218600 -10.752374 -10.752374 -0.00042184716 0.00019560703 -0.0019904927 0.0005293442 -10.752374 0 218629 -10.752374 -10.752374 9.6141236e-07 -1.0449215e-05 1.1134447e-05 2.1990056e-06 -10.752374 0 Loop time of 2.15161 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7523121505 -10.7523742014 -10.7523742014 Force two-norm initial, final = 0.0397166 3.82052e-07 Force max component initial, final = 0.0258127 1.06262e-07 Final line search alpha, max atom move = 0.5 5.3131e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8631 | 1.8631 | 1.8631 | 0.0 | 86.59 Neigh | 0.023704 | 0.023704 | 0.023704 | 0.0 | 1.10 Comm | 0.070023 | 0.070023 | 0.070023 | 0.0 | 3.25 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.03 Other | | 0.1939 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218629 -10.75253 -10.75253 -0.10084666 7.7624997 -7.3145911 -0.75044866 -10.75253 0 218700 -10.752538 -10.752538 -0.042758243 -0.06092865 -0.11857728 0.051231203 -10.752538 0 218800 -10.752539 -10.752539 -0.016136241 0.017690849 -0.029701474 -0.036398099 -10.752539 0 218900 -10.752539 -10.752539 0.069961779 0.028770948 0.084745586 0.096368802 -10.752539 0 219000 -10.752539 -10.752539 -0.0063740752 -0.0066271288 -0.015569246 0.0030741488 -10.752539 0 219100 -10.752539 -10.752539 -0.00054499862 0.017209217 -0.013343474 -0.0055007386 -10.752539 0 219200 -10.752539 -10.752539 0.0051683945 0.00073848318 -0.00045231644 0.015219017 -10.752539 0 219300 -10.752539 -10.752539 -0.00070111546 -0.0011581373 -0.00019779459 -0.00074741446 -10.752539 0 219335 -10.752539 -10.752539 -8.9909791e-07 -2.5486701e-06 -1.6088827e-06 1.460259e-06 -10.752539 0 Loop time of 4.24332 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7525297201 -10.7525387908 -10.7525387908 Force two-norm initial, final = 0.0281384 3.39842e-07 Force max component initial, final = 0.0203845 9.20733e-08 Final line search alpha, max atom move = 0.5 4.60366e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5575 | 3.5575 | 3.5575 | 0.0 | 83.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12666 | 0.12666 | 0.12666 | 0.0 | 2.99 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0013816 | 0.0013816 | 0.0013816 | 0.0 | 0.03 Other | | 0.5576 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219335 -10.750017 -10.750017 3.6024786 6.5411092 -6.3468219 10.613148 -10.750017 0 219400 -10.750081 -10.750081 -0.15887776 0.11102977 -0.10868298 -0.47898007 -10.750081 0 219500 -10.750084 -10.750084 0.067737164 -0.16897306 0.30425544 0.067929119 -10.750084 0 219600 -10.750084 -10.750084 -0.0057609258 -0.086703391 0.092685445 -0.023264831 -10.750084 0 219700 -10.750084 -10.750084 -0.0010120966 0.00038573736 -0.0040625876 0.00064056036 -10.750084 0 219800 -10.750084 -10.750084 -0.00021982512 -0.0012996559 0.00040439567 0.00023578482 -10.750084 0 219900 -10.750084 -10.750084 -5.1165192e-05 0.00013809724 4.8375635e-05 -0.00033996845 -10.750084 0 220000 -10.750084 -10.750084 -8.4053786e-06 -3.0184554e-06 -3.9231519e-05 1.7033839e-05 -10.750084 0 220062 -10.750084 -10.750084 1.9817782e-08 -2.9182413e-08 5.1662885e-08 3.6972875e-08 -10.750084 0 Loop time of 4.34335 on 1 procs for 727 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7500165035 -10.7500843989 -10.7500843989 Force two-norm initial, final = 0.0373369 2.54968e-09 Force max component initial, final = 0.0278703 5.18615e-10 Final line search alpha, max atom move = 0.5 2.59307e-10 Iterations, force evaluations = 727 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5109 | 3.5109 | 3.5109 | 0.0 | 80.83 Neigh | 0.021462 | 0.021462 | 0.021462 | 0.0 | 0.49 Comm | 0.12357 | 0.12357 | 0.12357 | 0.0 | 2.85 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0014424 | 0.0014424 | 0.0014424 | 0.0 | 0.03 Other | | 0.6858 | | | 15.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 220062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220062 -10.744834 -10.744834 7.3760866 4.6635868 -4.9525326 22.417206 -10.744834 0 220100 -10.74508 -10.74508 0.10379093 0.30979109 -0.80500294 0.80658466 -10.74508 0 220200 -10.745096 -10.745096 -0.14079265 -0.23941246 -0.08585523 -0.097110271 -10.745096 0 220300 -10.745098 -10.745098 -0.012314364 -0.040500865 0.045826759 -0.042268986 -10.745098 0 220400 -10.745098 -10.745098 -0.0080952643 -0.017826316 0.01579202 -0.022251497 -10.745098 0 220500 -10.745098 -10.745098 -0.0012975034 0.00034720678 -0.0051939053 0.00095418817 -10.745098 0 220600 -10.745098 -10.745098 -0.0024070676 -0.0018568625 -0.0031545051 -0.0022098352 -10.745098 0 220680 -10.745098 -10.745098 -6.0642277e-05 -0.00054018437 9.067611e-06 0.00034918993 -10.745098 0 Loop time of 3.71073 on 1 procs for 618 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7448340621 -10.745097918 -10.745097918 Force two-norm initial, final = 0.0629914 1.99271e-06 Force max component initial, final = 0.0588752 1.41906e-06 Final line search alpha, max atom move = 1 1.41906e-06 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3099 | 3.3099 | 3.3099 | 0.0 | 89.20 Neigh | 0.0043352 | 0.0043352 | 0.0043352 | 0.0 | 0.12 Comm | 0.079164 | 0.079164 | 0.079164 | 0.0 | 2.13 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.03 Other | | 0.3159 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 220680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220680 -10.737636 -10.737636 10.506415 2.4681275 -3.4223757 32.473492 -10.737636 0 220700 -10.738113 -10.738113 3.3188737 0.39672284 1.5748279 7.9850704 -10.738113 0 220800 -10.73814 -10.73814 -0.47037235 -0.64300834 0.31343916 -1.0815479 -10.73814 0 220900 -10.738151 -10.738151 -0.34186863 -0.29657044 -0.63660711 -0.092428326 -10.738151 0 221000 -10.738155 -10.738155 0.05694241 -0.56991914 0.37573902 0.36500735 -10.738155 0 221100 -10.738161 -10.738161 0.019915077 0.046386675 0.013550742 -0.0001921856 -10.738161 0 221200 -10.738161 -10.738161 0.0074714746 -0.035643373 0.0063863673 0.05167143 -10.738161 0 221300 -10.738161 -10.738161 0.0016018914 0.0076273869 0.0045058843 -0.0073275971 -10.738161 0 221400 -10.738161 -10.738161 0.00063727133 -0.001208794 0.0027137507 0.00040685722 -10.738161 0 221500 -10.738161 -10.738161 0.0015657021 -0.00064876083 0.0027301877 0.0026156794 -10.738161 0 221600 -10.738161 -10.738161 0.0017836119 0.0010493921 0.00145335 0.0028480935 -10.738161 0 221700 -10.738161 -10.738161 0.00034807374 0.00031172124 9.3899294e-05 0.00063860069 -10.738161 0 221742 -10.738161 -10.738161 4.0799611e-07 2.0168632e-05 -3.4224187e-05 1.5279543e-05 -10.738161 0 Loop time of 6.37611 on 1 procs for 1062 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7376358416 -10.7381610937 -10.7381610937 Force two-norm initial, final = 0.0881563 2.84672e-07 Force max component initial, final = 0.0853082 8.99442e-08 Final line search alpha, max atom move = 0.5 4.49721e-08 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3989 | 5.3989 | 5.3989 | 0.0 | 84.67 Neigh | 0.047193 | 0.047193 | 0.047193 | 0.0 | 0.74 Comm | 0.20913 | 0.20913 | 0.20913 | 0.0 | 3.28 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.01 Modify | 0.042803 | 0.042803 | 0.042803 | 0.0 | 0.67 Other | | 0.6778 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 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 : 221742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221742 -10.729363 -10.729363 12.524691 0.38179888 -2.0419673 39.234242 -10.729363 0 221800 -10.730088 -10.730088 -0.19565899 0.34638985 0.0810432 -1.01441 -10.730088 0 221900 -10.730102 -10.730102 0.037774461 0.040860961 0.023869327 0.048593096 -10.730102 0 222000 -10.730102 -10.730102 0.0037867781 -0.022421785 -0.020421664 0.054203784 -10.730102 0 222100 -10.730102 -10.730102 -0.0058314681 -0.0018235983 -0.011981627 -0.0036891792 -10.730102 0 222200 -10.730102 -10.730102 0.00021787864 -0.00091102884 0.0011373579 0.00042730685 -10.730102 0 222255 -10.730102 -10.730102 -6.5112488e-05 0.00066443242 -0.00024717294 -0.00061259694 -10.730102 0 Loop time of 3.13988 on 1 procs for 513 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7293625261 -10.7301020874 -10.7301020874 Force two-norm initial, final = 0.105772 2.47731e-06 Force max component initial, final = 0.103107 1.74716e-06 Final line search alpha, max atom move = 1 1.74716e-06 Iterations, force evaluations = 513 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6002 | 2.6002 | 2.6002 | 0.0 | 82.81 Neigh | 0.068013 | 0.068013 | 0.068013 | 0.0 | 2.17 Comm | 0.092491 | 0.092491 | 0.092491 | 0.0 | 2.95 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.03 Other | | 0.378 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 222255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222255 -10.720878 -10.720878 13.24711 -1.3659561 -1.1400645 42.24735 -10.720878 0 222300 -10.721689 -10.721689 -2.1747527 -1.3468843 -2.4710416 -2.7063321 -10.721689 0 222400 -10.721716 -10.721716 -0.0029248286 -0.0032450671 -0.011086385 0.0055569666 -10.721716 0 222500 -10.721716 -10.721716 -0.0015184745 -9.8263248e-05 -0.0017014002 -0.00275576 -10.721716 0 222600 -10.721716 -10.721716 -2.4278748e-05 0.0002187477 0.00042563399 -0.00071721793 -10.721716 0 222660 -10.721716 -10.721716 -7.3525405e-07 9.0822764e-06 -9.1387779e-06 -2.1492607e-06 -10.721716 0 Loop time of 2.49612 on 1 procs for 405 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7208779569 -10.721716247 -10.721716247 Force two-norm initial, final = 0.113813 2.26497e-07 Force max component initial, final = 0.111077 5.03935e-08 Final line search alpha, max atom move = 0.5 2.51967e-08 Iterations, force evaluations = 405 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0677 | 2.0677 | 2.0677 | 0.0 | 82.84 Neigh | 0.11196 | 0.11196 | 0.11196 | 0.0 | 4.49 Comm | 0.072502 | 0.072502 | 0.072502 | 0.0 | 2.90 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.03 Other | | 0.2431 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 26 Dangerous builds = 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 : 222660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222660 -10.712794 -10.712794 12.966234 -2.5599233 -0.59717369 42.0558 -10.712794 0 222700 -10.713567 -10.713567 -0.14009623 1.2637188 -0.13436466 -1.5496428 -10.713567 0 222800 -10.71361 -10.71361 -0.73776112 -0.58974448 -0.55133662 -1.0722023 -10.71361 0 222900 -10.713611 -10.713611 -0.049383423 -0.082057807 -0.025702959 -0.040389505 -10.713611 0 223000 -10.713611 -10.713611 0.00037345955 0.0024973109 -0.0034112069 0.0020342746 -10.713611 0 223100 -10.713611 -10.713611 0.004521425 0.0055609705 0.0060171634 0.0019861412 -10.713611 0 223133 -10.713611 -10.713611 0.00011503073 3.855096e-05 0.00061129705 -0.00030475582 -10.713611 0 Loop time of 2.95639 on 1 procs for 473 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7127943628 -10.7136111825 -10.7136111825 Force two-norm initial, final = 0.113391 1.80321e-06 Force max component initial, final = 0.110631 1.60881e-06 Final line search alpha, max atom move = 1 1.60881e-06 Iterations, force evaluations = 473 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4567 | 2.4567 | 2.4567 | 0.0 | 83.10 Neigh | 0.052947 | 0.052947 | 0.052947 | 0.0 | 1.79 Comm | 0.099974 | 0.099974 | 0.099974 | 0.0 | 3.38 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.03 Other | | 0.3456 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223133 -10.705454 -10.705454 12.197517 -3.2190857 0.15848879 39.653147 -10.705454 0 223200 -10.706162 -10.706162 0.75088301 0.94368087 0.53126511 0.77770306 -10.706162 0 223300 -10.706171 -10.706171 0.25985317 0.25422182 0.19132281 0.33401489 -10.706171 0 223400 -10.706173 -10.706173 -0.026055781 -0.28005805 -0.026793739 0.22868445 -10.706173 0 223500 -10.706175 -10.706175 -0.090131394 -0.16978974 0.32686403 -0.42746847 -10.706175 0 223600 -10.706176 -10.706176 -0.012606222 -0.022061195 -0.0015028204 -0.01425465 -10.706176 0 223700 -10.706176 -10.706176 -0.0056623364 0.0040595964 -0.010699292 -0.010347314 -10.706176 0 223800 -10.706176 -10.706176 -0.018665223 -0.038251505 -0.0021053314 -0.015638833 -10.706176 0 223900 -10.706176 -10.706176 0.0013589792 0.000839513 0.00074219765 0.0024952268 -10.706176 0 224000 -10.706176 -10.706176 -0.0001770597 -3.4027773e-05 -2.8247862e-05 -0.00046890345 -10.706176 0 224100 -10.706176 -10.706176 4.6520749e-07 -3.6676906e-07 -2.9815426e-07 2.0605458e-06 -10.706176 0 224190 -10.706176 -10.706176 3.0070702e-09 5.4040695e-08 -4.8905946e-08 3.8864623e-09 -10.706176 0 Loop time of 6.4362 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7054541357 -10.7061758414 -10.7061758414 Force two-norm initial, final = 0.107037 2.48462e-10 Force max component initial, final = 0.104366 1.42323e-10 Final line search alpha, max atom move = 0.5 7.11616e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4365 | 5.4365 | 5.4365 | 0.0 | 84.47 Neigh | 0.13036 | 0.13036 | 0.13036 | 0.0 | 2.03 Comm | 0.21421 | 0.21421 | 0.21421 | 0.0 | 3.33 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.01 Modify | 0.0020421 | 0.0020421 | 0.0020421 | 0.0 | 0.03 Other | | 0.6528 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 30 Dangerous builds = 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 : 224190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224190 -10.699051 -10.699051 11.079163 -3.2496628 0.43417294 36.05298 -10.699051 0 224200 -10.69952 -10.69952 -3.5403208 -4.7659911 0.36166716 -6.2166386 -10.69952 0 224300 -10.699641 -10.699641 -0.028148856 0.096230672 0.18680454 -0.36748178 -10.699641 0 224400 -10.699642 -10.699642 -0.13457469 -0.19105085 -0.14577465 -0.066898557 -10.699642 0 224500 -10.699642 -10.699642 0.019144655 0.0048424853 -0.0068223425 0.059413823 -10.699642 0 224600 -10.699642 -10.699642 -0.00087936357 0.00024365089 0.006780488 -0.0096622296 -10.699642 0 224700 -10.699642 -10.699642 0.0056241403 0.0076645726 -0.0012937298 0.010501578 -10.699642 0 224800 -10.699642 -10.699642 -0.002377266 -0.00062051121 -0.0088655382 0.0023542513 -10.699642 0 224900 -10.699642 -10.699642 0.0029063637 0.0010525359 0.0026988925 0.0049676628 -10.699642 0 225000 -10.699642 -10.699642 0.00099164616 0.00072065716 0.00096452993 0.0012897514 -10.699642 0 225099 -10.699642 -10.699642 -1.6240205e-06 -1.8099008e-06 5.4040868e-07 -3.6025694e-06 -10.699642 0 Loop time of 5.5454 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6990506158 -10.6996420683 -10.6996420683 Force two-norm initial, final = 0.0973586 1.41613e-08 Force max component initial, final = 0.0949394 9.48656e-09 Final line search alpha, max atom move = 1 9.48656e-09 Iterations, force evaluations = 909 1815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4997 | 4.4997 | 4.4997 | 0.0 | 81.14 Neigh | 0.10789 | 0.10789 | 0.10789 | 0.0 | 1.95 Comm | 0.21283 | 0.21283 | 0.21283 | 0.0 | 3.84 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.022258 | 0.022258 | 0.022258 | 0.0 | 0.40 Other | | 0.7024 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225099 -10.693639 -10.693639 9.4446352 -3.0948851 0.51970239 30.909088 -10.693639 0 225100 -10.693661 -10.693661 -5.5333591 -7.2090324 -6.1998077 -3.1912371 -10.693661 0 225200 -10.694086 -10.694086 -0.046892889 -0.086403864 -0.19179802 0.13752321 -10.694086 0 225300 -10.694087 -10.694087 -0.047128242 -0.059344202 -0.083219769 0.0011792449 -10.694087 0 225400 -10.694088 -10.694088 -0.10401572 -0.11218179 -0.15793771 -0.041927663 -10.694088 0 225500 -10.694088 -10.694088 0.019957613 0.011980418 0.0048151452 0.043077275 -10.694088 0 225600 -10.694088 -10.694088 0.0006762986 0.0011779812 0.0014451934 -0.00059427879 -10.694088 0 225700 -10.694088 -10.694088 -6.1027139e-05 -5.7263271e-05 -4.3524139e-05 -8.2294007e-05 -10.694088 0 225769 -10.694088 -10.694088 -2.075047e-06 1.3631004e-07 -1.2616465e-06 -5.0998045e-06 -10.694088 0 Loop time of 4.08693 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6936393314 -10.694087602 -10.694087602 Force two-norm initial, final = 0.0835777 1.92066e-08 Force max component initial, final = 0.0814338 1.3436e-08 Final line search alpha, max atom move = 1 1.3436e-08 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3939 | 3.3939 | 3.3939 | 0.0 | 83.04 Neigh | 0.068051 | 0.068051 | 0.068051 | 0.0 | 1.67 Comm | 0.15528 | 0.15528 | 0.15528 | 0.0 | 3.80 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.021717 | 0.021717 | 0.021717 | 0.0 | 0.53 Other | | 0.4477 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 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 : 225769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225769 -10.689214 -10.689214 7.8191839 -2.7314181 0.49128012 25.69769 -10.689214 0 225800 -10.689501 -10.689501 -0.099008598 -0.17228863 0.0015004527 -0.12623762 -10.689501 0 225900 -10.689524 -10.689524 -0.071153708 0.17070815 0.22157495 -0.60574422 -10.689524 0 226000 -10.689524 -10.689524 0.018370468 0.07818443 -0.0028264886 -0.020246538 -10.689524 0 226100 -10.689524 -10.689524 0.0051498472 0.0033027175 0.0021588686 0.0099879554 -10.689524 0 226200 -10.689524 -10.689524 -0.0034847206 -0.0051235727 -8.7914602e-05 -0.0052426744 -10.689524 0 226300 -10.689524 -10.689524 0.001888726 0.00081499787 0.0034803628 0.0013708173 -10.689524 0 226400 -10.689524 -10.689524 -0.00039192649 -0.001119427 -3.4587111e-05 -2.1765318e-05 -10.689524 0 226442 -10.689524 -10.689524 -0.00090937858 -0.00050803162 -0.0012256482 -0.00099445591 -10.689524 0 Loop time of 4.08705 on 1 procs for 673 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6892143811 -10.6895242418 -10.6895242418 Force two-norm initial, final = 0.0695344 4.39536e-06 Force max component initial, final = 0.0677337 3.2316e-06 Final line search alpha, max atom move = 1 3.2316e-06 Iterations, force evaluations = 673 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4944 | 3.4944 | 3.4944 | 0.0 | 85.50 Neigh | 0.045422 | 0.045422 | 0.045422 | 0.0 | 1.11 Comm | 0.12236 | 0.12236 | 0.12236 | 0.0 | 2.99 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.03 Other | | 0.4234 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 226442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226442 -10.685734 -10.685734 6.1877688 -2.2782927 0.44070582 20.400893 -10.685734 0 226500 -10.685927 -10.685927 0.88245681 1.3664665 0.82568557 0.45521839 -10.685927 0 226600 -10.685931 -10.685931 -0.1676264 -0.42207366 -0.23852444 0.15771889 -10.685931 0 226700 -10.685931 -10.685931 0.00038640627 0.099618093 -0.033116433 -0.065342441 -10.685931 0 226800 -10.685932 -10.685932 -0.036682082 0.096554019 -0.03829475 -0.16830551 -10.685932 0 226900 -10.685932 -10.685932 0.12308036 0.14661706 0.051730873 0.17089315 -10.685932 0 227000 -10.685932 -10.685932 -0.012918989 -0.023089091 -0.023251165 0.0075832891 -10.685932 0 227100 -10.685932 -10.685932 -0.00087597175 -0.0018978898 0.0031387909 -0.0038688164 -10.685932 0 227200 -10.685932 -10.685932 -0.0002210293 -0.00045252759 -0.00030754235 9.6982049e-05 -10.685932 0 227300 -10.685932 -10.685932 5.7581778e-05 6.7516249e-05 5.8357334e-05 4.687175e-05 -10.685932 0 227400 -10.685932 -10.685932 -1.8676158e-06 -1.0396602e-06 -1.6279013e-06 -2.935286e-06 -10.685932 0 227499 -10.685932 -10.685932 3.314524e-11 -1.4232276e-08 7.8959706e-09 6.4357414e-09 -10.685932 0 Loop time of 6.39773 on 1 procs for 1057 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6857336742 -10.6859321875 -10.6859321875 Force two-norm initial, final = 0.0552424 1.63724e-10 Force max component initial, final = 0.0537926 3.754e-11 Final line search alpha, max atom move = 0.5 1.877e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3829 | 5.3829 | 5.3829 | 0.0 | 84.14 Neigh | 0.02799 | 0.02799 | 0.02799 | 0.0 | 0.44 Comm | 0.19684 | 0.19684 | 0.19684 | 0.0 | 3.08 Output | 0.016667 | 0.016667 | 0.016667 | 0.0 | 0.26 Modify | 0.042837 | 0.042837 | 0.042837 | 0.0 | 0.67 Other | | 0.7305 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 227499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227499 -10.683155 -10.683155 4.7017841 -1.5662103 0.4220339 15.249529 -10.683155 0 227500 -10.68316 -10.68316 -2.8185434 -3.6815896 -3.046392 -1.7276485 -10.68316 0 227600 -10.683266 -10.683266 0.028615708 -0.76814641 0.83912254 0.014870993 -10.683266 0 227700 -10.683268 -10.683268 -0.090455757 -0.17765856 -0.070220384 -0.023488329 -10.683268 0 227800 -10.683268 -10.683268 0.0055721338 -0.010131131 -0.0049658321 0.031813365 -10.683268 0 227900 -10.683268 -10.683268 0.0008978848 -0.00045478131 -0.0069729523 0.010121388 -10.683268 0 228000 -10.683268 -10.683268 -0.00049928044 -0.00078167683 -0.00066327339 -5.2891103e-05 -10.683268 0 228100 -10.683268 -10.683268 -9.8936212e-05 -0.00013738185 -8.4441775e-05 -7.4985009e-05 -10.683268 0 228114 -10.683268 -10.683268 -1.5968548e-05 -1.9429843e-05 -3.88284e-05 1.0352598e-05 -10.683268 0 Loop time of 3.74707 on 1 procs for 615 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6831550674 -10.6832680424 -10.6832680424 Force two-norm initial, final = 0.0412662 1.21589e-07 Force max component initial, final = 0.0402218 1.02435e-07 Final line search alpha, max atom move = 1 1.02435e-07 Iterations, force evaluations = 615 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0468 | 3.0468 | 3.0468 | 0.0 | 81.31 Neigh | 0.066856 | 0.066856 | 0.066856 | 0.0 | 1.78 Comm | 0.18174 | 0.18174 | 0.18174 | 0.0 | 4.85 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.021573 | 0.021573 | 0.021573 | 0.0 | 0.58 Other | | 0.4298 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 228114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228114 -10.681444 -10.681444 3.056675 -1.1776001 0.23510776 10.112517 -10.681444 0 228200 -10.681495 -10.681495 -0.17197169 -0.1946329 -0.15834673 -0.16293546 -10.681495 0 228300 -10.681495 -10.681495 -0.068909096 -0.066449984 -0.049852299 -0.090425006 -10.681495 0 228400 -10.681495 -10.681495 0.00047477616 -0.0022195568 0.001144024 0.0024998614 -10.681495 0 228472 -10.681495 -10.681495 1.4283804e-06 2.5227932e-05 -3.8076867e-06 -1.7135104e-05 -10.681495 0 Loop time of 2.16425 on 1 procs for 358 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6814442683 -10.68149517 -10.68149517 Force two-norm initial, final = 0.0274076 6.37587e-07 Force max component initial, final = 0.026679 1.23489e-07 Final line search alpha, max atom move = 0.5 6.17444e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8397 | 1.8397 | 1.8397 | 0.0 | 85.00 Neigh | 0.023592 | 0.023592 | 0.023592 | 0.0 | 1.09 Comm | 0.094456 | 0.094456 | 0.094456 | 0.0 | 4.36 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.00 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.03 Other | | 0.2057 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 228472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228472 -10.68057 -10.68057 1.3601962 -1.0101331 0.03392543 5.0567961 -10.68057 0 228500 -10.680583 -10.680583 0.007512848 -0.063772972 -0.016870969 0.10318248 -10.680583 0 228600 -10.680584 -10.680584 0.0018886393 0.13469487 -0.029793158 -0.099235799 -10.680584 0 228700 -10.680584 -10.680584 0.043147056 -0.042481747 -0.0048661165 0.17678903 -10.680584 0 228800 -10.680584 -10.680584 -0.0091186656 -0.081352112 0.039555935 0.01444018 -10.680584 0 228900 -10.680584 -10.680584 0.00047780149 -0.0019371703 -0.0026805973 0.006051172 -10.680584 0 229000 -10.680584 -10.680584 0.00014960914 -7.9584115e-05 0.0008234786 -0.00029506707 -10.680584 0 229088 -10.680584 -10.680584 -0.00016751127 0.0001133748 -0.00035520371 -0.00026070488 -10.680584 0 Loop time of 3.70003 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6805704872 -10.680584089 -10.680584089 Force two-norm initial, final = 0.0138864 1.45905e-06 Force max component initial, final = 0.013343 9.37311e-07 Final line search alpha, max atom move = 1 9.37311e-07 Iterations, force evaluations = 616 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2661 | 3.2661 | 3.2661 | 0.0 | 88.27 Neigh | 0.018422 | 0.018422 | 0.018422 | 0.0 | 0.50 Comm | 0.074878 | 0.074878 | 0.074878 | 0.0 | 2.02 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.021522 | 0.021522 | 0.021522 | 0.0 | 0.58 Other | | 0.3189 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 229088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229088 -10.680521 -10.680521 0.10721774 -0.057787354 0.024410411 0.35503016 -10.680521 0 229100 -10.680522 -10.680522 0.04814114 0.31267801 -0.23433602 0.066081427 -10.680522 0 229200 -10.680522 -10.680522 0.045455398 -0.0038025727 0.035518654 0.10465011 -10.680522 0 229300 -10.680522 -10.680522 0.0035130706 -0.0012994647 0.010597627 0.0012410497 -10.680522 0 229400 -10.680522 -10.680522 9.8548369e-05 0.00029200098 0.00022074011 -0.00021709599 -10.680522 0 229454 -10.680522 -10.680522 -4.8121751e-07 -5.5135445e-06 3.2575474e-06 8.1234459e-07 -10.680522 0 Loop time of 2.18596 on 1 procs for 366 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6805207835 -10.6805217463 -10.6805217463 Force two-norm initial, final = 0.00119989 2.24957e-07 Force max component initial, final = 0.000936863 5.87519e-08 Final line search alpha, max atom move = 0.5 2.9376e-08 Iterations, force evaluations = 366 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.782 | 1.782 | 1.782 | 0.0 | 81.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11054 | 0.11054 | 0.11054 | 0.0 | 5.06 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.03 Other | | 0.2925 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229454 -10.681296 -10.681296 -0.91108199 0.93434941 0.17628475 -3.8438801 -10.681296 0 229500 -10.681304 -10.681304 -0.036166005 -0.043770755 0.055967111 -0.12069437 -10.681304 0 229600 -10.681305 -10.681305 0.010149118 0.023141979 0.0045575928 0.0027477828 -10.681305 0 229700 -10.681305 -10.681305 -0.00035862698 8.8699241e-05 -0.0023285372 0.001163957 -10.681305 0 229797 -10.681305 -10.681305 0.00099414281 0.00059052372 0.0019201874 0.00047171728 -10.681305 0 Loop time of 2.05598 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 = -10.6812955818 -10.6813045317 -10.6813045317 Force two-norm initial, final = 0.0106937 5.46033e-06 Force max component initial, final = 0.0101434 5.06682e-06 Final line search alpha, max atom move = 1 5.06682e-06 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8087 | 1.8087 | 1.8087 | 0.0 | 87.97 Neigh | 0.021489 | 0.021489 | 0.021489 | 0.0 | 1.05 Comm | 0.065242 | 0.065242 | 0.065242 | 0.0 | 3.17 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.03 Other | | 0.1598 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 229797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229797 -10.682913 -10.682913 -2.7243237 0.98999443 -0.18687124 -8.9760943 -10.682913 0 229800 -10.682916 -10.682916 1.8432257 -2.6233779 0.51930401 7.633751 -10.682916 0 229900 -10.682955 -10.682955 0.00088911196 -0.009934446 0.019642764 -0.0070409819 -10.682955 0 230000 -10.682955 -10.682955 0.00060618523 -0.0086243618 0.021582116 -0.011139199 -10.682955 0 230100 -10.682955 -10.682955 -2.7980838e-05 0.00020806506 3.3883153e-05 -0.00032589072 -10.682955 0 230152 -10.682955 -10.682955 2.6639263e-07 1.3241746e-06 4.3168924e-06 -4.8418891e-06 -10.682955 0 Loop time of 2.12183 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6829125439 -10.6829552676 -10.6829552676 Force two-norm initial, final = 0.0243093 2.30052e-07 Force max component initial, final = 0.0236852 6.46581e-08 Final line search alpha, max atom move = 0.5 3.2329e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6791 | 1.6791 | 1.6791 | 0.0 | 79.13 Neigh | 0.019526 | 0.019526 | 0.019526 | 0.0 | 0.92 Comm | 0.049435 | 0.049435 | 0.049435 | 0.0 | 2.33 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.03 Other | | 0.373 | | | 17.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230152 -10.685396 -10.685396 -4.1126864 1.1887384 -0.2903016 -13.236496 -10.685396 0 230200 -10.685489 -10.685489 0.0057048692 0.86842477 0.23953265 -1.0908428 -10.685489 0 230300 -10.685492 -10.685492 -0.037053155 0.017268738 0.011943953 -0.14037216 -10.685492 0 230400 -10.685492 -10.685492 0.0086221771 0.11498097 0.06163907 -0.15075351 -10.685492 0 230500 -10.685492 -10.685492 -0.031522415 -0.0041032286 -0.026798786 -0.063665229 -10.685492 0 230600 -10.685492 -10.685492 -0.00091514872 -0.0032356901 0.0013940879 -0.00090384405 -10.685492 0 230700 -10.685492 -10.685492 -0.00053273586 0.0012820957 -0.0024574383 -0.00042286495 -10.685492 0 230800 -10.685492 -10.685492 -5.2669436e-05 -0.0012147785 0.00019751678 0.00085925342 -10.685492 0 230852 -10.685492 -10.685492 -0.00012308318 -0.00081830485 0.0005843918 -0.00013533649 -10.685492 0 Loop time of 4.17707 on 1 procs for 700 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6853964298 -10.6854924718 -10.6854924718 Force two-norm initial, final = 0.0358012 2.80533e-06 Force max component initial, final = 0.0349219 2.15843e-06 Final line search alpha, max atom move = 1 2.15843e-06 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6363 | 3.6363 | 3.6363 | 0.0 | 87.05 Neigh | 0.026378 | 0.026378 | 0.026378 | 0.0 | 0.63 Comm | 0.11909 | 0.11909 | 0.11909 | 0.0 | 2.85 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.021827 | 0.021827 | 0.021827 | 0.0 | 0.52 Other | | 0.3732 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230852 -10.688773 -10.688773 -5.4760379 1.8916267 -0.37182341 -17.947917 -10.688773 0 230900 -10.688939 -10.688939 -0.98211135 -1.1123315 -1.0022889 -0.83171362 -10.688939 0 231000 -10.688948 -10.688948 0.16482627 0.084428098 0.09395865 0.31609207 -10.688948 0 231100 -10.688948 -10.688948 -0.086530621 -0.10890178 -0.13397784 -0.01671225 -10.688948 0 231200 -10.688948 -10.688948 -0.076431688 0.017310359 -0.045117562 -0.20148786 -10.688948 0 231300 -10.688948 -10.688948 0.00011170321 0.0077913955 -0.0078525006 0.00039621473 -10.688948 0 231400 -10.688948 -10.688948 -0.00050707868 -0.0013252323 -7.2594201e-05 -0.00012340958 -10.688948 0 231500 -10.688948 -10.688948 -2.1057438e-05 -2.1564186e-05 -1.6316464e-05 -2.5291665e-05 -10.688948 0 231507 -10.688948 -10.688948 -7.4128812e-05 -0.00016075239 -1.221162e-05 -4.9422422e-05 -10.688948 0 Loop time of 3.93677 on 1 procs for 655 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6887730604 -10.688948422 -10.688948422 Force two-norm initial, final = 0.0485669 4.46654e-07 Force max component initial, final = 0.0473416 4.2388e-07 Final line search alpha, max atom move = 1 4.2388e-07 Iterations, force evaluations = 655 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2343 | 3.2343 | 3.2343 | 0.0 | 82.16 Neigh | 0.051518 | 0.051518 | 0.051518 | 0.0 | 1.31 Comm | 0.12586 | 0.12586 | 0.12586 | 0.0 | 3.20 Output | 0.02071 | 0.02071 | 0.02071 | 0.0 | 0.53 Modify | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.03 Other | | 0.5031 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 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 : 231507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231507 -10.693089 -10.693089 -6.823181 2.2582633 -0.42482067 -22.302985 -10.693089 0 231600 -10.693356 -10.693356 -0.31900617 -0.64929829 -0.68203138 0.37431117 -10.693356 0 231700 -10.693362 -10.693362 0.25898078 0.21111436 0.53618235 0.029645643 -10.693362 0 231800 -10.693363 -10.693363 0.026543822 0.13130292 -0.049186585 -0.0024848679 -10.693363 0 231900 -10.693363 -10.693363 0.025619153 0.10034173 -0.032274039 0.0087897683 -10.693363 0 232000 -10.693363 -10.693363 0.017425931 -0.032233162 0.015721314 0.068789642 -10.693363 0 232100 -10.693363 -10.693363 -0.008387048 -0.016082164 0.0024614117 -0.011540392 -10.693363 0 232200 -10.693363 -10.693363 0.0068689653 0.0044562754 0.0099000902 0.0062505304 -10.693363 0 232300 -10.693363 -10.693363 0.001498591 0.00097209853 -3.3458947e-05 0.0035571333 -10.693363 0 232400 -10.693363 -10.693363 -4.4213519e-05 0.00068727753 -0.00018202688 -0.00063789121 -10.693363 0 232500 -10.693363 -10.693363 -1.6314042e-05 -3.8060941e-05 5.3824391e-06 -1.6263626e-05 -10.693363 0 232519 -10.693363 -10.693363 -3.785136e-06 -1.106812e-06 -1.9180165e-05 8.9315691e-06 -10.693363 0 Loop time of 6.08289 on 1 procs for 1012 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6930891105 -10.6933626246 -10.6933626246 Force two-norm initial, final = 0.0603202 7.32923e-08 Force max component initial, final = 0.0588113 5.05603e-08 Final line search alpha, max atom move = 1 5.05603e-08 Iterations, force evaluations = 1012 2021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1156 | 5.1156 | 5.1156 | 0.0 | 84.10 Neigh | 0.055763 | 0.055763 | 0.055763 | 0.0 | 0.92 Comm | 0.15937 | 0.15937 | 0.15937 | 0.0 | 2.62 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.01 Modify | 0.0020432 | 0.0020432 | 0.0020432 | 0.0 | 0.03 Other | | 0.7497 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232519 -10.698372 -10.698372 -8.1247163 2.5165088 -0.43577167 -26.454886 -10.698372 0 232600 -10.698746 -10.698746 0.16704825 0.95210429 -1.2566253 0.80566571 -10.698746 0 232700 -10.698752 -10.698752 0.3303389 0.33988 0.33358086 0.31755584 -10.698752 0 232800 -10.698754 -10.698754 -0.089617617 -0.46386473 0.071512212 0.12349967 -10.698754 0 232900 -10.698757 -10.698757 0.030657704 0.0036786973 -0.044182205 0.13247662 -10.698757 0 233000 -10.698757 -10.698757 0.0022747791 0.012511648 0.055025012 -0.060712322 -10.698757 0 233100 -10.698757 -10.698757 0.0023043758 0.0053073143 -0.0094420498 0.011047863 -10.698757 0 233200 -10.698757 -10.698757 -0.00077761075 -0.00084162533 -0.00025480211 -0.0012364048 -10.698757 0 233300 -10.698757 -10.698757 0.00040742299 0.00039717805 0.00067474018 0.00015035074 -10.698757 0 233306 -10.698757 -10.698757 3.073987e-05 -0.00010703935 4.3278624e-05 0.00015598034 -10.698757 0 Loop time of 4.76324 on 1 procs for 787 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6983716671 -10.6987573383 -10.6987573383 Force two-norm initial, final = 0.071501 5.35519e-07 Force max component initial, final = 0.0697336 4.11157e-07 Final line search alpha, max atom move = 1 4.11157e-07 Iterations, force evaluations = 787 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0094 | 4.0094 | 4.0094 | 0.0 | 84.17 Neigh | 0.091223 | 0.091223 | 0.091223 | 0.0 | 1.92 Comm | 0.23289 | 0.23289 | 0.23289 | 0.0 | 4.89 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.03 Other | | 0.4279 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 233306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233306 -10.704605 -10.704605 -9.2153843 2.8519346 -0.3680158 -30.130072 -10.704605 0 233400 -10.705105 -10.705105 -0.63079164 -0.82237599 -0.40711753 -0.66288141 -10.705105 0 233500 -10.70511 -10.70511 0.23669352 0.33112503 0.24410866 0.13484688 -10.70511 0 233600 -10.705111 -10.705111 0.089233579 0.17347177 -0.072643459 0.16687242 -10.705111 0 233700 -10.705113 -10.705113 -0.14306314 -0.31897061 0.080988406 -0.19120721 -10.705113 0 233800 -10.705113 -10.705113 0.00067313321 -0.0032710311 0.0073198868 -0.002029456 -10.705113 0 233900 -10.705113 -10.705113 4.0510686e-06 0.00011090743 3.3957029e-05 -0.00013271125 -10.705113 0 234000 -10.705113 -10.705113 -1.5352888e-06 4.3972908e-06 -7.3772254e-06 -1.6259318e-06 -10.705113 0 234012 -10.705113 -10.705113 -2.1237112e-09 2.7660985e-07 -2.7072672e-07 -1.2254267e-08 -10.705113 0 Loop time of 4.26861 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7046053222 -10.7051130696 -10.7051130696 Force two-norm initial, final = 0.0814268 3.20263e-09 Force max component initial, final = 0.0793874 8.83918e-10 Final line search alpha, max atom move = 0.5 4.41959e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7607 | 3.7607 | 3.7607 | 0.0 | 88.10 Neigh | 0.11462 | 0.11462 | 0.11462 | 0.0 | 2.69 Comm | 0.10352 | 0.10352 | 0.10352 | 0.0 | 2.43 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 0.03 Other | | 0.2882 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234012 -10.711739 -10.711739 -10.145792 2.7663761 -0.030931692 -33.172819 -10.711739 0 234100 -10.712352 -10.712352 -0.56738068 -0.35982622 -0.37520343 -0.96711239 -10.712352 0 234200 -10.712364 -10.712364 0.21259 0.55805364 0.14062796 -0.060911593 -10.712364 0 234300 -10.712365 -10.712365 -0.037702394 -0.011812615 -0.038580404 -0.062714163 -10.712365 0 234400 -10.712365 -10.712365 -0.031363559 -0.018133572 -0.014195472 -0.061761633 -10.712365 0 234500 -10.712365 -10.712365 -0.012384821 0.038597003 0.025986652 -0.10173812 -10.712365 0 234600 -10.712365 -10.712365 0.0047440138 0.010373195 0.010992045 -0.0071331976 -10.712365 0 234700 -10.712365 -10.712365 0.0049835123 0.0060678854 0.0082305513 0.00065210003 -10.712365 0 234800 -10.712365 -10.712365 0.0067409682 0.012258309 0.010085512 -0.002120917 -10.712365 0 234900 -10.712365 -10.712365 -0.0029862763 -0.0030032707 -0.0023314016 -0.0036241566 -10.712365 0 235000 -10.712365 -10.712365 0.00023289643 0.0001269717 -0.00023014028 0.00080185789 -10.712365 0 235070 -10.712365 -10.712365 2.0690956e-07 -3.0801505e-07 9.4557039e-07 -1.6826655e-08 -10.712365 0 Loop time of 6.37139 on 1 procs for 1058 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.711739291 -10.7123649984 -10.7123649984 Force two-norm initial, final = 0.0895622 6.95445e-08 Force max component initial, final = 0.087363 1.3417e-08 Final line search alpha, max atom move = 0.5 6.70849e-09 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5756 | 5.5756 | 5.5756 | 0.0 | 87.51 Neigh | 0.088847 | 0.088847 | 0.088847 | 0.0 | 1.39 Comm | 0.14091 | 0.14091 | 0.14091 | 0.0 | 2.21 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Modify | 0.0021014 | 0.0021014 | 0.0021014 | 0.0 | 0.03 Other | | 0.5636 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 29 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235070 -10.719604 -10.719604 -10.869002 2.1722178 0.44734235 -35.226567 -10.719604 0 235100 -10.720273 -10.720273 -0.83225263 -1.421866 -0.41406928 -0.66082264 -10.720273 0 235200 -10.720331 -10.720331 0.071400052 0.14133379 0.21738243 -0.14451607 -10.720331 0 235300 -10.720335 -10.720335 -0.11825614 -0.15089092 -0.02852547 -0.17535205 -10.720335 0 235400 -10.720335 -10.720335 -0.011133506 0.019783061 -0.018586084 -0.034597495 -10.720335 0 235500 -10.720335 -10.720335 7.723283e-05 4.3468712e-05 0.00024185159 -5.3621811e-05 -10.720335 0 235600 -10.720335 -10.720335 3.230091e-08 -8.4164999e-07 4.9989321e-07 4.3865951e-07 -10.720335 0 235631 -10.720335 -10.720335 2.8673568e-08 2.1239916e-08 -1.8153054e-07 2.4631133e-07 -10.720335 0 Loop time of 3.4667 on 1 procs for 561 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.719604477 -10.7203349994 -10.7203349994 Force two-norm initial, final = 0.0949798 1.00016e-09 Force max component initial, final = 0.0927241 6.48385e-10 Final line search alpha, max atom move = 0.5 3.24192e-10 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8324 | 2.8324 | 2.8324 | 0.0 | 81.70 Neigh | 0.1382 | 0.1382 | 0.1382 | 0.0 | 3.99 Comm | 0.14007 | 0.14007 | 0.14007 | 0.0 | 4.04 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.03 Other | | 0.3547 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 235631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235631 -10.727919 -10.727919 -11.553694 1.1022404 0.50002943 -36.263351 -10.727919 0 235700 -10.728644 -10.728644 0.14367588 0.54745396 0.50134338 -0.61776971 -10.728644 0 235800 -10.728673 -10.728673 0.39202547 0.87031115 0.13222722 0.17353803 -10.728673 0 235900 -10.728674 -10.728674 0.076832808 0.11803507 0.243973 -0.13150965 -10.728674 0 236000 -10.728675 -10.728675 -0.013219526 0.043410854 -0.041530463 -0.041538968 -10.728675 0 236100 -10.728675 -10.728675 0.058151466 0.03235645 0.0494668 0.092631146 -10.728675 0 236200 -10.728675 -10.728675 0.015156198 0.049214882 0.0029254526 -0.0066717414 -10.728675 0 236300 -10.728675 -10.728675 -0.0056926029 -0.0072500343 -0.0066168695 -0.0032109049 -10.728675 0 236400 -10.728675 -10.728675 0.002042209 0.0003991062 0.0029524498 0.0027750709 -10.728675 0 236500 -10.728675 -10.728675 -3.9328036e-05 0.00018583013 -0.0001457636 -0.00015805064 -10.728675 0 236600 -10.728675 -10.728675 -2.4252498e-07 -1.3050109e-06 6.283623e-08 5.1459968e-07 -10.728675 0 236614 -10.728675 -10.728675 -3.928201e-07 -1.4929937e-06 3.0157127e-06 -2.7011793e-06 -10.728675 0 Loop time of 5.9475 on 1 procs for 983 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7279185395 -10.728675013 -10.728675013 Force two-norm initial, final = 0.0976202 1.14034e-08 Force max component initial, final = 0.095401 7.92996e-09 Final line search alpha, max atom move = 1 7.92996e-09 Iterations, force evaluations = 983 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1435 | 5.1435 | 5.1435 | 0.0 | 86.48 Neigh | 0.09551 | 0.09551 | 0.09551 | 0.0 | 1.61 Comm | 0.17105 | 0.17105 | 0.17105 | 0.0 | 2.88 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.01 Modify | 0.0019283 | 0.0019283 | 0.0019283 | 0.0 | 0.03 Other | | 0.5352 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 236614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236614 -10.736112 -10.736112 -10.911365 -0.092260099 1.5173684 -34.159202 -10.736112 0 236700 -10.736788 -10.736788 -0.078631685 -0.027346395 -0.34696245 0.13841379 -10.736788 0 236800 -10.736794 -10.736794 -0.08761991 -0.096325001 -0.069213667 -0.097321061 -10.736794 0 236900 -10.736794 -10.736794 0.020377064 0.0039751974 0.020785959 0.036370037 -10.736794 0 237000 -10.736794 -10.736794 0.0016371744 -0.0035730465 0.0062058551 0.0022787146 -10.736794 0 237100 -10.736794 -10.736794 0.00026551816 0.00074026274 0.00077626676 -0.00071997502 -10.736794 0 237200 -10.736794 -10.736794 -8.979246e-05 4.7443993e-05 -0.00024137564 -7.5445731e-05 -10.736794 0 237300 -10.736794 -10.736794 0.00012706605 0.00018457086 7.0673168e-05 0.00012595413 -10.736794 0 237318 -10.736794 -10.736794 3.2014069e-06 2.2434507e-05 -1.5263082e-05 2.4327953e-06 -10.736794 0 Loop time of 4.60813 on 1 procs for 704 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7361118294 -10.736793994 -10.736793994 Force two-norm initial, final = 0.0920403 9.80199e-08 Force max component initial, final = 0.089818 5.89536e-08 Final line search alpha, max atom move = 0.5 2.94768e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1237 | 4.1237 | 4.1237 | 0.0 | 89.49 Neigh | 0.098549 | 0.098549 | 0.098549 | 0.0 | 2.14 Comm | 0.087848 | 0.087848 | 0.087848 | 0.0 | 1.91 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0013638 | 0.0013638 | 0.0013638 | 0.0 | 0.03 Other | | 0.2965 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 237318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237318 -10.7434 -10.7434 -9.5328489 -1.8297157 2.7266574 -29.495488 -10.7434 0 237400 -10.743901 -10.743901 -0.41847872 -0.64407601 -0.76277319 0.15141305 -10.743901 0 237500 -10.743908 -10.743908 0.024912089 -0.040850293 0.13357388 -0.017987322 -10.743908 0 237600 -10.743909 -10.743909 -0.096437217 -0.36636013 -0.028624256 0.10567273 -10.743909 0 237700 -10.74391 -10.74391 -0.13244592 -0.30680826 -0.0076033087 -0.082926187 -10.74391 0 237800 -10.74391 -10.74391 -0.00011695701 0.0024399475 -0.0036672812 0.0008764627 -10.74391 0 237900 -10.74391 -10.74391 0.00024880024 -0.0028000134 0.0017012015 0.0018452126 -10.74391 0 238000 -10.74391 -10.74391 3.429332e-05 -2.1529955e-05 -0.00033671234 0.00046112225 -10.74391 0 238077 -10.74391 -10.74391 -1.413629e-06 -2.0947932e-06 -3.7216551e-06 1.5755613e-06 -10.74391 0 Loop time of 4.66502 on 1 procs for 759 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.743399634 -10.7439100189 -10.7439100189 Force two-norm initial, final = 0.0798903 2.63527e-08 Force max component initial, final = 0.0775187 9.77702e-09 Final line search alpha, max atom move = 1 9.77702e-09 Iterations, force evaluations = 759 1517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7818 | 3.7818 | 3.7818 | 0.0 | 81.07 Neigh | 0.10511 | 0.10511 | 0.10511 | 0.0 | 2.25 Comm | 0.18817 | 0.18817 | 0.18817 | 0.0 | 4.03 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 0.03 Other | | 0.5882 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 45 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238077 -10.748907 -10.748907 -7.1388972 -3.8792379 4.2252656 -21.762719 -10.748907 0 238100 -10.749154 -10.749154 -0.0371404 0.34278198 -0.26034661 -0.19385658 -10.749154 0 238200 -10.749177 -10.749177 -0.2439314 0.36651953 -0.71349575 -0.384818 -10.749177 0 238300 -10.749182 -10.749182 -0.11147543 -0.23888804 0.12993834 -0.22547658 -10.749182 0 238400 -10.749184 -10.749184 -0.015895103 -0.43444814 -0.15087639 0.53763922 -10.749184 0 238500 -10.749186 -10.749186 0.012100198 0.013720271 0.012902788 0.009677535 -10.749186 0 238600 -10.749186 -10.749186 -0.0031656761 0.0092987491 -0.0026552774 -0.0161405 -10.749186 0 238700 -10.749186 -10.749186 -0.00053363518 -0.00056388732 -0.0010584746 2.1456337e-05 -10.749186 0 238788 -10.749186 -10.749186 -4.7367013e-07 1.0000384e-05 7.3543954e-05 -8.4965348e-05 -10.749186 0 Loop time of 4.28803 on 1 procs for 711 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.748906942 -10.7491860073 -10.7491860073 Force two-norm initial, final = 0.0605363 3.48527e-07 Force max component initial, final = 0.0571736 2.23236e-07 Final line search alpha, max atom move = 0.5 1.11618e-07 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7459 | 3.7459 | 3.7459 | 0.0 | 87.36 Neigh | 0.029804 | 0.029804 | 0.029804 | 0.0 | 0.70 Comm | 0.10321 | 0.10321 | 0.10321 | 0.0 | 2.41 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 0.03 Other | | 0.4075 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 238788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238788 -10.751905 -10.751905 -3.9041188 -5.9279983 5.8182445 -11.602603 -10.751905 0 238800 -10.751974 -10.751974 -0.22188629 -0.49868433 -1.0015169 0.83454237 -10.751974 0 238900 -10.751986 -10.751986 -0.39404429 -0.71475901 0.033107094 -0.50048095 -10.751986 0 239000 -10.751988 -10.751988 -0.049357858 0.052349473 -0.23137277 0.03094972 -10.751988 0 239100 -10.751988 -10.751988 -0.0021138274 -0.20285517 0.046185488 0.1503282 -10.751988 0 239200 -10.751989 -10.751989 -0.0030267468 -0.0081235937 -0.0010777631 0.00012111647 -10.751989 0 239300 -10.751989 -10.751989 -8.2607258e-06 0.00082815564 -0.00025110953 -0.00060182829 -10.751989 0 239400 -10.751989 -10.751989 0.00042748404 8.3508007e-05 0.00070121243 0.00049773167 -10.751989 0 239500 -10.751989 -10.751989 5.2561306e-07 5.2325224e-07 4.354733e-07 6.1811363e-07 -10.751989 0 239567 -10.751989 -10.751989 -5.2202406e-07 -7.495274e-07 -1.2684895e-07 -6.8969583e-07 -10.751989 0 Loop time of 4.62818 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7519048086 -10.7519890071 -10.7519890071 Force two-norm initial, final = 0.0381619 2.94102e-09 Force max component initial, final = 0.0304733 1.96848e-09 Final line search alpha, max atom move = 1 1.96848e-09 Iterations, force evaluations = 779 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8113 | 3.8113 | 3.8113 | 0.0 | 82.35 Neigh | 0.0021102 | 0.0021102 | 0.0021102 | 0.0 | 0.05 Comm | 0.10513 | 0.10513 | 0.10513 | 0.0 | 2.27 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0015037 | 0.0015037 | 0.0015037 | 0.0 | 0.03 Other | | 0.7078 | | | 15.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 239567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239567 -10.752146 -10.752146 -0.33557033 -7.5765432 7.1868945 -0.61706223 -10.752146 0 239600 -10.752155 -10.752155 -0.16929211 -0.24167251 0.15827416 -0.42447797 -10.752155 0 239700 -10.752155 -10.752155 -0.085635692 -0.11313235 -0.30335349 0.15957876 -10.752155 0 239800 -10.752155 -10.752155 -0.026515024 0.042233081 -0.037575408 -0.084202745 -10.752155 0 239900 -10.752155 -10.752155 -0.0090791966 -0.024202012 0.0080725391 -0.011108117 -10.752155 0 240000 -10.752155 -10.752155 0.0019662658 0.0015769171 0.0015142195 0.0028076607 -10.752155 0 240100 -10.752155 -10.752155 4.8244349e-06 5.7056315e-06 8.4669291e-06 3.0074418e-07 -10.752155 0 240200 -10.752155 -10.752155 1.1810762e-07 4.7250223e-07 4.4357399e-07 -5.6175336e-07 -10.752155 0 240221 -10.752155 -10.752155 1.3280144e-06 2.0286864e-06 1.9716984e-06 -1.6341687e-08 -10.752155 0 Loop time of 3.86858 on 1 procs for 654 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7521462648 -10.7521552238 -10.7521552238 Force two-norm initial, final = 0.0275353 7.4365e-09 Force max component initial, final = 0.0198963 5.32835e-09 Final line search alpha, max atom move = 1 5.32835e-09 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3199 | 3.3199 | 3.3199 | 0.0 | 85.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080256 | 0.080256 | 0.080256 | 0.0 | 2.07 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.03 Other | | 0.4669 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240221 -10.75001 -10.75001 3.0793614 -8.3523867 8.11257 9.4779008 -10.75001 0 240300 -10.750063 -10.750063 -0.10135625 -0.10440422 -0.23201967 0.032355125 -10.750063 0 240400 -10.750064 -10.750064 0.09931403 0.091705455 0.028742252 0.17749438 -10.750064 0 240500 -10.750064 -10.750064 0.016785907 -0.12846964 0.072099463 0.1067279 -10.750064 0 240600 -10.750064 -10.750064 0.027631285 0.041135152 0.033163295 0.008595409 -10.750064 0 240700 -10.750064 -10.750064 0.00045378203 0.012109436 0.0067133283 -0.017461418 -10.750064 0 240800 -10.750064 -10.750064 -0.0071440407 -0.0046440288 -0.0083452761 -0.0084428172 -10.750064 0 240900 -10.750064 -10.750064 -0.00071306021 -0.00076778508 -0.0019000458 0.00052865027 -10.750064 0 240924 -10.750064 -10.750064 -6.4926054e-05 -0.00011442581 -0.00024442686 0.00016407451 -10.750064 0 Loop time of 4.20315 on 1 procs for 703 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7500099714 -10.7500644316 -10.7500644316 Force two-norm initial, final = 0.0398379 1.10387e-06 Force max component initial, final = 0.0248891 6.41816e-07 Final line search alpha, max atom move = 1 6.41816e-07 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5716 | 3.5716 | 3.5716 | 0.0 | 84.97 Neigh | 0.002176 | 0.002176 | 0.002176 | 0.0 | 0.05 Comm | 0.12716 | 0.12716 | 0.12716 | 0.0 | 3.03 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.01 Modify | 0.021805 | 0.021805 | 0.021805 | 0.0 | 0.52 Other | | 0.4801 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 240924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240924 -10.746206 -10.746206 5.4526786 0.91515505 -1.0374634 16.480344 -10.746206 0 241000 -10.746347 -10.746347 -0.059660547 -0.056848972 -0.053676406 -0.068456262 -10.746347 0 241100 -10.746349 -10.746349 -0.02908564 -0.03293925 -0.022904707 -0.031412962 -10.746349 0 241200 -10.746349 -10.746349 -0.074946043 -0.088620916 -0.13035131 -0.0058658998 -10.746349 0 241300 -10.746349 -10.746349 -0.0014122503 -0.006001464 0.0073486169 -0.0055839039 -10.746349 0 241400 -10.746349 -10.746349 -0.00010482742 -0.00020160973 -9.3199899e-06 -0.00010355254 -10.746349 0 241500 -10.746349 -10.746349 4.4568533e-06 3.620034e-07 7.1583031e-06 5.8502533e-06 -10.746349 0 241511 -10.746349 -10.746349 -3.2110801e-06 2.73141e-07 -4.5481378e-06 -5.3582434e-06 -10.746349 0 Loop time of 3.53157 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7462055606 -10.7463490061 -10.7463490061 Force two-norm initial, final = 0.0445477 1.89821e-08 Force max component initial, final = 0.0432822 1.40714e-08 Final line search alpha, max atom move = 1 1.40714e-08 Iterations, force evaluations = 587 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0905 | 3.0905 | 3.0905 | 0.0 | 87.51 Neigh | 0.041 | 0.041 | 0.041 | 0.0 | 1.16 Comm | 0.061904 | 0.061904 | 0.061904 | 0.0 | 1.75 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.03 Other | | 0.3368 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 241511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241511 -10.741978 -10.741978 5.855185 -8.5657618 7.2846468 18.84667 -10.741978 0 241600 -10.742166 -10.742166 -0.003751006 -0.31269921 0.068937552 0.23250864 -10.742166 0 241700 -10.742166 -10.742166 -0.0039123567 -0.0064378632 -0.002566501 -0.002732706 -10.742166 0 241800 -10.742166 -10.742166 0.00010392678 3.0776453e-05 0.0001460901 0.00013491377 -10.742166 0 241866 -10.742166 -10.742166 -1.3724141e-09 3.3810608e-08 -1.3749177e-08 -2.4178673e-08 -10.742166 0 Loop time of 2.14571 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7419783005 -10.7421664889 -10.7421664889 Force two-norm initial, final = 0.0587271 7.52533e-09 Force max component initial, final = 0.0495063 1.92711e-09 Final line search alpha, max atom move = 0.5 9.63556e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8239 | 1.8239 | 1.8239 | 0.0 | 85.00 Neigh | 0.024566 | 0.024566 | 0.024566 | 0.0 | 1.14 Comm | 0.033296 | 0.033296 | 0.033296 | 0.0 | 1.55 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.03 Other | | 0.2631 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241866 -10.737225 -10.737225 6.9732478 -7.5219307 6.9663309 21.475343 -10.737225 0 241900 -10.737452 -10.737452 -1.3345399 0.93016375 -2.1938438 -2.7399395 -10.737452 0 242000 -10.737465 -10.737465 0.38366609 0.21125512 0.49226853 0.44747461 -10.737465 0 242100 -10.737465 -10.737465 0.015571785 0.010732803 0.0037064187 0.032276135 -10.737465 0 242200 -10.737465 -10.737465 0.0097322627 0.027663504 -0.017271679 0.018804964 -10.737465 0 242300 -10.737465 -10.737465 -0.0039414251 -0.0032446213 -0.0086442518 6.45979e-05 -10.737465 0 242400 -10.737465 -10.737465 -4.98151e-05 -7.6432052e-05 -4.1901975e-05 -3.1111274e-05 -10.737465 0 242500 -10.737465 -10.737465 -1.3855582e-06 -2.1450623e-06 -1.1236205e-06 -8.879919e-07 -10.737465 0 242534 -10.737465 -10.737465 1.2508096e-06 1.8706812e-06 1.3546202e-06 5.2712721e-07 -10.737465 0 Loop time of 4.05169 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7372245046 -10.7374647984 -10.7374647984 Force two-norm initial, final = 0.0638266 6.60604e-09 Force max component initial, final = 0.0564236 4.91716e-09 Final line search alpha, max atom move = 1 4.91716e-09 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4982 | 3.4982 | 3.4982 | 0.0 | 86.34 Neigh | 0.030164 | 0.030164 | 0.030164 | 0.0 | 0.74 Comm | 0.10622 | 0.10622 | 0.10622 | 0.0 | 2.62 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.03 Other | | 0.4155 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 242534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242534 -10.732595 -10.732595 6.8901931 -7.1474142 6.1150862 21.702907 -10.732595 0 242600 -10.732829 -10.732829 0.12065424 0.19997569 -0.0320756 0.19406262 -10.732829 0 242700 -10.732833 -10.732833 0.05946969 0.097598649 0.10929503 -0.028484608 -10.732833 0 242800 -10.732834 -10.732834 -0.025012103 -0.035550779 0.012346517 -0.051832047 -10.732834 0 242900 -10.732834 -10.732834 0.00088587124 -0.01054318 -0.0046654576 0.017866252 -10.732834 0 243000 -10.732834 -10.732834 0.00016826387 -0.00072781508 0.0010281935 0.00020441319 -10.732834 0 243100 -10.732834 -10.732834 -1.2883063e-05 -3.2063177e-05 4.9762632e-06 -1.1562275e-05 -10.732834 0 243161 -10.732834 -10.732834 -3.6949346e-07 1.6367415e-06 -2.6325815e-06 -1.1264041e-07 -10.732834 0 Loop time of 3.77498 on 1 procs for 627 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7325951457 -10.7328336235 -10.7328336235 Force two-norm initial, final = 0.0634502 1.30735e-08 Force max component initial, final = 0.0570362 6.91971e-09 Final line search alpha, max atom move = 1 6.91971e-09 Iterations, force evaluations = 627 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1352 | 3.1352 | 3.1352 | 0.0 | 83.05 Neigh | 0.046017 | 0.046017 | 0.046017 | 0.0 | 1.22 Comm | 0.096099 | 0.096099 | 0.096099 | 0.0 | 2.55 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 0.03 Other | | 0.4962 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 243161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243161 -10.728498 -10.728498 6.4306117 -5.8147543 5.1122057 19.994384 -10.728498 0 243200 -10.728673 -10.728673 0.61692323 0.2654295 0.3060505 1.2792897 -10.728673 0 243300 -10.728689 -10.728689 -0.0065028884 -0.18598925 -0.22858973 0.39507031 -10.728689 0 243400 -10.728696 -10.728696 0.043371749 0.13197812 -0.038334699 0.036471828 -10.728696 0 243500 -10.728696 -10.728696 0.0040812215 0.002743973 0.0095584193 -5.8727827e-05 -10.728696 0 243600 -10.728696 -10.728696 0.00013801104 0.0012573667 -0.0011238687 0.00028053507 -10.728696 0 243700 -10.728696 -10.728696 -5.9741959e-07 1.0509583e-05 -6.0583596e-06 -6.2434823e-06 -10.728696 0 Loop time of 3.25452 on 1 procs for 539 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.728497756 -10.7286960896 -10.7286960896 Force two-norm initial, final = 0.0575218 3.88073e-08 Force max component initial, final = 0.0525599 2.7637e-08 Final line search alpha, max atom move = 1 2.7637e-08 Iterations, force evaluations = 539 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7369 | 2.7369 | 2.7369 | 0.0 | 84.10 Neigh | 0.047122 | 0.047122 | 0.047122 | 0.0 | 1.45 Comm | 0.11322 | 0.11322 | 0.11322 | 0.0 | 3.48 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.03 Other | | 0.356 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243700 -10.725157 -10.725157 5.0414182 -4.5576744 3.7604113 15.921518 -10.725157 0 243800 -10.725286 -10.725286 0.60390987 0.12349688 0.68434804 1.0038847 -10.725286 0 243900 -10.725288 -10.725288 0.26042808 0.43787997 0.010891914 0.33251234 -10.725288 0 244000 -10.725289 -10.725289 0.094231652 0.25313614 -0.054335628 0.083894446 -10.725289 0 244100 -10.72529 -10.72529 0.020660875 0.01777744 0.02312617 0.021079015 -10.72529 0 244200 -10.72529 -10.72529 -0.0002291836 0.0075477293 -0.0016020673 -0.0066332128 -10.72529 0 244300 -10.72529 -10.72529 -0.00028893575 0.00095629846 -0.00045329435 -0.0013698114 -10.72529 0 244400 -10.72529 -10.72529 -0.00025207858 -0.00034259345 -8.6693654e-05 -0.00032694864 -10.72529 0 244500 -10.72529 -10.72529 -9.4978319e-05 -0.00017474568 -1.643151e-05 -9.3757769e-05 -10.72529 0 244558 -10.72529 -10.72529 4.5550515e-05 2.3319303e-05 7.0052235e-05 4.3280007e-05 -10.72529 0 Loop time of 5.16593 on 1 procs for 858 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.725157271 -10.7252896954 -10.7252896954 Force two-norm initial, final = 0.0456277 2.37461e-07 Force max component initial, final = 0.0418639 1.84226e-07 Final line search alpha, max atom move = 1 1.84226e-07 Iterations, force evaluations = 858 1713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2406 | 4.2406 | 4.2406 | 0.0 | 82.09 Neigh | 0.045078 | 0.045078 | 0.045078 | 0.0 | 0.87 Comm | 0.088044 | 0.088044 | 0.088044 | 0.0 | 1.70 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0017154 | 0.0017154 | 0.0017154 | 0.0 | 0.03 Other | | 0.7902 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 244558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244558 -10.722702 -10.722702 4.0867436 -2.9800837 3.0843396 12.155975 -10.722702 0 244600 -10.722773 -10.722773 0.16679756 0.39116471 -0.17379657 0.28302453 -10.722773 0 244700 -10.722777 -10.722777 -0.013179775 -0.26015583 -0.20684887 0.42746537 -10.722777 0 244800 -10.722778 -10.722778 -0.06219192 -0.020401216 -0.060999072 -0.10517547 -10.722778 0 244900 -10.722778 -10.722778 0.044004597 0.041032745 0.062487557 0.028493488 -10.722778 0 245000 -10.722778 -10.722778 -0.0071089605 -0.033651255 0.046144785 -0.033820412 -10.722778 0 245100 -10.722778 -10.722778 0.0059334825 -0.0040697763 0.017631771 0.0042384529 -10.722778 0 245200 -10.722778 -10.722778 0.0089504504 0.0058054043 0.011505043 0.0095409037 -10.722778 0 245300 -10.722778 -10.722778 -0.0013545404 -0.0015419235 -0.00072767739 -0.0017940204 -10.722778 0 245400 -10.722778 -10.722778 7.3101837e-05 0.00011899483 -0.00020665301 0.00030696369 -10.722778 0 245500 -10.722778 -10.722778 9.0483392e-06 -2.8913358e-06 3.3250091e-05 -3.2137376e-06 -10.722778 0 245600 -10.722778 -10.722778 -1.6131967e-06 -8.2328785e-07 -2.2613949e-06 -1.7549072e-06 -10.722778 0 245615 -10.722778 -10.722778 -4.0478007e-10 -8.155849e-10 4.0593099e-09 -4.4580652e-09 -10.722778 0 Loop time of 6.27702 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7227020575 -10.7227779228 -10.7227779228 Force two-norm initial, final = 0.0346225 2.23259e-09 Force max component initial, final = 0.0319695 5.25777e-10 Final line search alpha, max atom move = 0.5 2.62889e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3095 | 5.3095 | 5.3095 | 0.0 | 84.59 Neigh | 0.023701 | 0.023701 | 0.023701 | 0.0 | 0.38 Comm | 0.24922 | 0.24922 | 0.24922 | 0.0 | 3.97 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.01 Modify | 0.022444 | 0.022444 | 0.022444 | 0.0 | 0.36 Other | | 0.6718 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245615 -10.721222 -10.721222 2.1579424 -2.0818156 1.5504881 7.0051546 -10.721222 0 245700 -10.72125 -10.72125 0.1167893 0.067729114 0.058872469 0.22376631 -10.72125 0 245800 -10.72125 -10.72125 -0.01146676 0.0013911276 -0.0053279542 -0.030463452 -10.72125 0 245900 -10.72125 -10.72125 -0.0030733228 -0.002660681 -0.0051596072 -0.0013996804 -10.72125 0 246000 -10.72125 -10.72125 0.00010464862 8.1067612e-05 0.00011425723 0.00011862101 -10.72125 0 Loop time of 2.32821 on 1 procs for 385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.721221899 -10.7212501344 -10.7212501344 Force two-norm initial, final = 0.0201087 6.23274e-07 Force max component initial, final = 0.0184262 3.12015e-07 Final line search alpha, max atom move = 1 3.12015e-07 Iterations, force evaluations = 385 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8278 | 1.8278 | 1.8278 | 0.0 | 78.51 Neigh | 0.023584 | 0.023584 | 0.023584 | 0.0 | 1.01 Comm | 0.13234 | 0.13234 | 0.13234 | 0.0 | 5.68 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.017069 | 0.017069 | 0.017069 | 0.0 | 0.73 Other | | 0.3273 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246000 -10.720727 -10.720727 0.80298798 -0.69938725 0.56082457 2.5475266 -10.720727 0 246100 -10.720732 -10.720732 -0.0055873534 -0.024074184 0.0073010363 1.1087142e-05 -10.720732 0 246200 -10.720732 -10.720732 0.061840531 0.057536631 0.10145006 0.026534904 -10.720732 0 246300 -10.720732 -10.720732 -0.0020647725 -0.0020645011 -0.0014214116 -0.0027084049 -10.720732 0 246400 -10.720732 -10.720732 -5.7667718e-05 3.3134922e-05 -0.00028575885 7.9620779e-05 -10.720732 0 246473 -10.720732 -10.720732 -1.411044e-07 -2.7668372e-07 -5.2265748e-09 -1.414029e-07 -10.720732 0 Loop time of 2.82725 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7207272556 -10.7207317526 -10.7207317526 Force two-norm initial, final = 0.00730668 9.17921e-10 Force max component initial, final = 0.00670164 7.27889e-10 Final line search alpha, max atom move = 0.5 3.63945e-10 Iterations, force evaluations = 473 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4639 | 2.4639 | 2.4639 | 0.0 | 87.15 Neigh | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.04 Comm | 0.09417 | 0.09417 | 0.09417 | 0.0 | 3.33 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.03 Other | | 0.267 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246473 -10.72121 -10.72121 -0.72284608 0.48130795 -0.45119062 -2.1986556 -10.72121 0 246500 -10.721213 -10.721213 -0.14073559 -0.19173749 -0.62341118 0.3929419 -10.721213 0 246600 -10.721213 -10.721213 3.2507657e-05 -0.0062160375 -0.0028253544 0.0091389148 -10.721213 0 246700 -10.721213 -10.721213 0.010924142 0.017213926 0.00331893 0.01223957 -10.721213 0 246800 -10.721213 -10.721213 0.00021983408 0.00010420538 0.0006573686 -0.00010207174 -10.721213 0 246878 -10.721213 -10.721213 -2.0859261e-06 -5.2963971e-05 -7.3168262e-07 4.7437876e-05 -10.721213 0 Loop time of 2.40333 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7212099429 -10.7212132287 -10.7212132287 Force two-norm initial, final = 0.0061999 6.29142e-07 Force max component initial, final = 0.00578408 1.39329e-07 Final line search alpha, max atom move = 0.5 6.96645e-08 Iterations, force evaluations = 405 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0017 | 2.0017 | 2.0017 | 0.0 | 83.29 Neigh | 0.021483 | 0.021483 | 0.021483 | 0.0 | 0.89 Comm | 0.050717 | 0.050717 | 0.050717 | 0.0 | 2.11 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.03 Other | | 0.3285 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246878 -10.722662 -10.722662 -2.2010475 1.6352057 -1.4425801 -6.7957682 -10.722662 0 246900 -10.722684 -10.722684 -0.00060477859 -0.0074996744 0.0014390794 0.0042462592 -10.722684 0 247000 -10.722687 -10.722687 -0.027572955 -0.025974222 -0.12022245 0.063477805 -10.722687 0 247100 -10.722687 -10.722687 -0.0044762366 -0.0027005665 -0.0042470824 -0.0064810609 -10.722687 0 247200 -10.722687 -10.722687 0.00038565535 0.00048207238 0.0004365102 0.00023838348 -10.722687 0 247255 -10.722687 -10.722687 1.0261666e-05 2.0491006e-05 7.1961992e-06 3.097793e-06 -10.722687 0 Loop time of 2.2581 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7226624621 -10.7226873535 -10.7226873535 Force two-norm initial, final = 0.019171 1.92456e-07 Force max component initial, final = 0.0178773 5.38983e-08 Final line search alpha, max atom move = 0.5 2.69492e-08 Iterations, force evaluations = 377 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9647 | 1.9647 | 1.9647 | 0.0 | 87.01 Neigh | 0.002151 | 0.002151 | 0.002151 | 0.0 | 0.10 Comm | 0.033811 | 0.033811 | 0.033811 | 0.0 | 1.50 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.03 Other | | 0.2565 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 247255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247255 -10.725059 -10.725059 -3.6882147 2.7313818 -2.6471882 -11.148838 -10.725059 0 247300 -10.725122 -10.725122 -0.75426811 -0.84411215 -0.41961344 -0.99907875 -10.725122 0 247400 -10.725126 -10.725126 -0.023642319 -0.062273645 0.011242894 -0.019896205 -10.725126 0 247500 -10.725126 -10.725126 -0.036768539 -0.013154726 -0.0074322393 -0.089718651 -10.725126 0 247600 -10.725126 -10.725126 -0.0016759626 -0.0014078456 -0.00086734714 -0.002752695 -10.725126 0 247700 -10.725126 -10.725126 0.00015522028 0.00035489058 0.00035667779 -0.00024590754 -10.725126 0 247797 -10.725126 -10.725126 8.4353816e-05 0.00010366177 0.00014578138 3.618293e-06 -10.725126 0 Loop time of 3.27856 on 1 procs for 542 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7250589223 -10.7251261358 -10.7251261358 Force two-norm initial, final = 0.0316291 4.72e-07 Force max component initial, final = 0.029326 3.83415e-07 Final line search alpha, max atom move = 1 3.83415e-07 Iterations, force evaluations = 542 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8951 | 2.8951 | 2.8951 | 0.0 | 88.30 Neigh | 0.026866 | 0.026866 | 0.026866 | 0.0 | 0.82 Comm | 0.080783 | 0.080783 | 0.080783 | 0.0 | 2.46 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.03779 | 0.03779 | 0.03779 | 0.0 | 1.15 Other | | 0.2379 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3375 ave 3375 max 3375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 247797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247797 -10.728342 -10.728342 -4.8219735 3.8846313 -3.4198646 -14.930687 -10.728342 0 247800 -10.728352 -10.728352 1.8771308 -6.4601021 4.8480787 7.243416 -10.728352 0 247900 -10.728463 -10.728463 0.014392261 9.3050923e-05 0.074357762 -0.03127403 -10.728463 0 248000 -10.728463 -10.728463 0.010244703 0.010789484 0.011057979 0.0088866442 -10.728463 0 248100 -10.728463 -10.728463 -0.010447534 -0.017720519 -0.018595036 0.0049729528 -10.728463 0 248200 -10.728463 -10.728463 0.00012405043 -0.00018575415 0.00017280584 0.00038509961 -10.728463 0 248225 -10.728463 -10.728463 0.00076549506 0.0012748081 0.0013673577 -0.00034568063 -10.728463 0 Loop time of 2.57416 on 1 procs for 428 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7283418159 -10.7284633755 -10.7284633755 Force two-norm initial, final = 0.0424259 5.02066e-06 Force max component initial, final = 0.0392674 3.59553e-06 Final line search alpha, max atom move = 1 3.59553e-06 Iterations, force evaluations = 428 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1325 | 2.1325 | 2.1325 | 0.0 | 82.84 Neigh | 0.021677 | 0.021677 | 0.021677 | 0.0 | 0.84 Comm | 0.052264 | 0.052264 | 0.052264 | 0.0 | 2.03 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.03 Other | | 0.3667 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248225 -10.732378 -10.732378 -5.6975473 5.1900501 -4.3331756 -17.949517 -10.732378 0 248300 -10.732555 -10.732555 -0.401921 -0.56421309 -0.19058149 -0.45096842 -10.732555 0 248400 -10.732556 -10.732556 -0.086304918 -0.13564128 -0.066305072 -0.056968403 -10.732556 0 248500 -10.732556 -10.732556 -0.020324431 0.0080359006 -0.057385161 -0.011624032 -10.732556 0 248600 -10.732556 -10.732556 -0.00019404734 -0.00091087097 0.00046683216 -0.00013810321 -10.732556 0 248700 -10.732556 -10.732556 0.00018760209 -0.00026431962 0.00025892385 0.00056820204 -10.732556 0 248750 -10.732556 -10.732556 0.00073011711 0.0005397003 0.00064499949 0.0010056515 -10.732556 0 Loop time of 3.17268 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7323776696 -10.7325560062 -10.7325560062 Force two-norm initial, final = 0.0514786 3.47489e-06 Force max component initial, final = 0.0471971 2.64443e-06 Final line search alpha, max atom move = 1 2.64443e-06 Iterations, force evaluations = 525 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6736 | 2.6736 | 2.6736 | 0.0 | 84.27 Neigh | 0.0064642 | 0.0064642 | 0.0064642 | 0.0 | 0.20 Comm | 0.13739 | 0.13739 | 0.13739 | 0.0 | 4.33 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.03 Other | | 0.3539 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 248750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248750 -10.736952 -10.736952 -6.314673 6.1471723 -5.2198945 -19.871297 -10.736952 0 248800 -10.737156 -10.737156 0.59115601 0.62964549 1.179641 -0.035818495 -10.737156 0 248900 -10.737169 -10.737169 -0.37483257 -0.38849867 0.12974831 -0.86574733 -10.737169 0 249000 -10.737173 -10.737173 0.078668005 -0.058477551 -0.042604922 0.33708649 -10.737173 0 249100 -10.737174 -10.737174 -0.035576009 0.051608115 -0.053613267 -0.10472287 -10.737174 0 249200 -10.737174 -10.737174 -0.010479554 0.011411376 -0.053845724 0.010995685 -10.737174 0 249300 -10.737174 -10.737174 0.0037545741 0.0029942897 0.0049757559 0.0032936768 -10.737174 0 249400 -10.737174 -10.737174 -0.00041862875 -0.0013272448 0.0010709607 -0.00099960219 -10.737174 0 249500 -10.737174 -10.737174 -3.3511644e-05 -3.0962044e-05 -2.4475559e-05 -4.5097331e-05 -10.737174 0 249576 -10.737174 -10.737174 4.4382638e-05 4.0883336e-05 3.0279713e-05 6.1984864e-05 -10.737174 0 Loop time of 5.02087 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7369518817 -10.7371738787 -10.7371738787 Force two-norm initial, final = 0.0575385 2.15454e-07 Force max component initial, final = 0.0522377 1.62956e-07 Final line search alpha, max atom move = 1 1.62956e-07 Iterations, force evaluations = 826 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1854 | 4.1854 | 4.1854 | 0.0 | 83.36 Neigh | 0.07005 | 0.07005 | 0.07005 | 0.0 | 1.40 Comm | 0.24612 | 0.24612 | 0.24612 | 0.0 | 4.90 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.022045 | 0.022045 | 0.022045 | 0.0 | 0.44 Other | | 0.497 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249576 -10.741683 -10.741683 -6.5710077 6.6140487 -6.131543 -20.195529 -10.741683 0 249600 -10.741893 -10.741893 -0.07060186 0.68334947 0.022306571 -0.91746162 -10.741893 0 249700 -10.741912 -10.741912 -0.10498127 -0.3896966 0.37734895 -0.30259615 -10.741912 0 249800 -10.741915 -10.741915 0.056446139 -0.095502037 0.24923752 0.015602933 -10.741915 0 249900 -10.741916 -10.741916 0.25100116 0.28974166 0.30868328 0.15457854 -10.741916 0 250000 -10.741917 -10.741917 -0.0022961335 -0.018062749 -0.013668583 0.024842931 -10.741917 0 250100 -10.741917 -10.741917 0.0016655573 -0.010449918 0.006508041 0.0089385491 -10.741917 0 250200 -10.741917 -10.741917 0.0047356607 0.013068675 -0.0090124696 0.010150777 -10.741917 0 250286 -10.741917 -10.741917 3.3994584e-05 0.00011106513 1.9937805e-05 -2.9019189e-05 -10.741917 0 Loop time of 4.31375 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7416834844 -10.7419169256 -10.7419169256 Force two-norm initial, final = 0.0593136 6.45215e-07 Force max component initial, final = 0.0530761 2.91761e-07 Final line search alpha, max atom move = 1 2.91761e-07 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6049 | 3.6049 | 3.6049 | 0.0 | 83.57 Neigh | 0.090096 | 0.090096 | 0.090096 | 0.0 | 2.09 Comm | 0.18504 | 0.18504 | 0.18504 | 0.0 | 4.29 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0014329 | 0.0014329 | 0.0014329 | 0.0 | 0.03 Other | | 0.4321 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250286 -10.746027 -10.746027 -5.5791263 7.7971975 -6.5622083 -17.972368 -10.746027 0 250300 -10.746181 -10.746181 0.73622032 0.85960099 0.17725977 1.1718002 -10.746181 0 250400 -10.746208 -10.746208 -0.15438733 -0.82016139 -0.34955203 0.70655144 -10.746208 0 250500 -10.746213 -10.746213 0.26251675 0.58902638 0.33086015 -0.13233628 -10.746213 0 250600 -10.746214 -10.746214 -0.1131624 -0.21467117 -0.12918364 0.0043676032 -10.746214 0 250700 -10.746215 -10.746215 0.055215361 0.10136225 -0.0104807 0.074764533 -10.746215 0 250800 -10.746215 -10.746215 -0.0039151562 -0.002236033 -0.0047448033 -0.0047646322 -10.746215 0 250900 -10.746215 -10.746215 -1.1344892e-05 -8.1241856e-06 3.2739559e-05 -5.865005e-05 -10.746215 0 250905 -10.746215 -10.746215 2.3549048e-06 7.7723991e-06 -4.0499153e-05 3.9791469e-05 -10.746215 0 Loop time of 3.73984 on 1 procs for 619 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7460272725 -10.7462147561 -10.7462147561 Force two-norm initial, final = 0.0553112 1.51156e-07 Force max component initial, final = 0.0472208 1.064e-07 Final line search alpha, max atom move = 1 1.064e-07 Iterations, force evaluations = 619 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.112 | 3.112 | 3.112 | 0.0 | 83.21 Neigh | 0.0075717 | 0.0075717 | 0.0075717 | 0.0 | 0.20 Comm | 0.15702 | 0.15702 | 0.15702 | 0.0 | 4.20 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.03 Other | | 0.4618 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 250905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250905 -10.749205 -10.749205 -4.1056816 7.436841 -6.7532765 -13.000609 -10.749205 0 251000 -10.749304 -10.749304 0.43159121 0.33750801 0.52815109 0.42911453 -10.749304 0 251100 -10.749306 -10.749306 -0.1229943 -0.039517674 -0.026213373 -0.30325185 -10.749306 0 251200 -10.749306 -10.749306 -0.058711686 -0.045869508 -0.1190931 -0.01117245 -10.749306 0 251300 -10.749307 -10.749307 -0.022151742 -0.0078503381 -0.044132369 -0.014472519 -10.749307 0 251400 -10.749307 -10.749307 -0.0067223498 0.00069220439 -0.018618469 -0.0022407849 -10.749307 0 251500 -10.749307 -10.749307 -0.0026453127 -0.0051160965 0.0026076365 -0.005427478 -10.749307 0 251600 -10.749307 -10.749307 -0.00075701651 -0.0054715709 -0.0032603111 0.0064608324 -10.749307 0 251700 -10.749307 -10.749307 0.00056506533 -0.0022138295 0.000845052 0.0030639735 -10.749307 0 251800 -10.749307 -10.749307 -0.00011833732 -6.599689e-05 -0.00015699674 -0.00013201833 -10.749307 0 251898 -10.749307 -10.749307 9.7745691e-07 9.0236708e-07 2.4589928e-06 -4.289892e-07 -10.749307 0 Loop time of 5.97081 on 1 procs for 993 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7492048035 -10.7493065299 -10.7493065299 Force two-norm initial, final = 0.0438585 6.99859e-09 Force max component initial, final = 0.0341505 6.45942e-09 Final line search alpha, max atom move = 1 6.45942e-09 Iterations, force evaluations = 993 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0115 | 5.0115 | 5.0115 | 0.0 | 83.93 Neigh | 0.023679 | 0.023679 | 0.023679 | 0.0 | 0.40 Comm | 0.19444 | 0.19444 | 0.19444 | 0.0 | 3.26 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0019979 | 0.0019979 | 0.0019979 | 0.0 | 0.03 Other | | 0.7389 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 251898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251898 -10.750391 -10.750391 -1.3916795 7.0163633 -6.4423398 -4.7490619 -10.750391 0 251900 -10.750395 -10.750395 -0.56467463 -0.51973504 -0.79719715 -0.37709169 -10.750395 0 252000 -10.750411 -10.750411 0.13900617 0.1147475 0.19935642 0.1029146 -10.750411 0 252100 -10.750411 -10.750411 -0.094186411 -0.12975393 -0.029977758 -0.12282754 -10.750411 0 252200 -10.750411 -10.750411 -0.019939855 -0.11742684 0.0010969427 0.056510329 -10.750411 0 252300 -10.750411 -10.750411 -0.002718094 -0.0086829199 -0.010041906 0.010570543 -10.750411 0 252400 -10.750411 -10.750411 -0.008339283 -0.014378398 -0.010170989 -0.00046846234 -10.750411 0 252500 -10.750411 -10.750411 -0.00013663902 -0.00057142727 -0.00026627861 0.00042778882 -10.750411 0 252600 -10.750411 -10.750411 -0.00029648251 -0.00028060682 -0.00027683768 -0.00033200303 -10.750411 0 252700 -10.750411 -10.750411 -1.3289872e-05 -8.5280551e-06 -3.6867946e-05 5.5263844e-06 -10.750411 0 252800 -10.750411 -10.750411 -1.1976143e-05 -1.4640563e-05 -3.595792e-06 -1.7692073e-05 -10.750411 0 252900 -10.750411 -10.750411 4.7598415e-07 3.133522e-07 1.1178676e-06 -3.2673381e-09 -10.750411 0 252955 -10.750411 -10.750411 -2.6568644e-10 1.4074485e-09 3.6824122e-10 -2.572749e-09 -10.750411 0 Loop time of 6.36043 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7503908018 -10.7504111674 -10.7504111674 Force two-norm initial, final = 0.0281482 1.67042e-10 Force max component initial, final = 0.018428 3.50344e-11 Final line search alpha, max atom move = 0.5 1.75172e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.307 | 5.307 | 5.307 | 0.0 | 83.44 Neigh | 0.022611 | 0.022611 | 0.022611 | 0.0 | 0.36 Comm | 0.3555 | 0.3555 | 0.3555 | 0.0 | 5.59 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.01 Modify | 0.0020783 | 0.0020783 | 0.0020783 | 0.0 | 0.03 Other | | 0.6729 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252955 -10.74896 -10.74896 2.130816 5.8935095 -5.5998583 6.0987967 -10.74896 0 253000 -10.748987 -10.748987 -0.04195449 0.011474665 -0.23114518 0.093807048 -10.748987 0 253100 -10.748988 -10.748988 -0.024062419 -0.039977042 0.0094327145 -0.04164293 -10.748988 0 253200 -10.748988 -10.748988 0.047555368 0.051696045 0.015732508 0.07523755 -10.748988 0 253300 -10.748988 -10.748988 0.057343634 0.028020523 0.10312991 0.040880466 -10.748988 0 253400 -10.748988 -10.748988 0.0073155174 -0.0028741606 0.0091311797 0.015689533 -10.748988 0 253500 -10.748988 -10.748988 2.1707316e-05 1.1363576e-05 8.8091658e-06 4.4949207e-05 -10.748988 0 253600 -10.748988 -10.748988 6.4107271e-06 1.4862152e-05 3.2258828e-06 1.1441462e-06 -10.748988 0 253661 -10.748988 -10.748988 4.6344816e-10 -5.8646495e-09 3.3831557e-09 3.8718383e-09 -10.748988 0 Loop time of 4.24215 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7489604189 -10.7489878649 -10.7489878649 Force two-norm initial, final = 0.0270091 5.30954e-10 Force max component initial, final = 0.0160172 1.16653e-10 Final line search alpha, max atom move = 0.5 5.83264e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6774 | 3.6774 | 3.6774 | 0.0 | 86.69 Neigh | 0.0214 | 0.0214 | 0.0214 | 0.0 | 0.50 Comm | 0.11872 | 0.11872 | 0.11872 | 0.0 | 2.80 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.03 Other | | 0.423 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 253661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253661 -10.744801 -10.744801 5.910371 4.1481383 -4.3389773 17.921952 -10.744801 0 253700 -10.744967 -10.744967 0.70209768 0.97255441 0.0090468681 1.1246917 -10.744967 0 253800 -10.744973 -10.744973 -0.18517808 -0.13848724 -0.20998773 -0.20705927 -10.744973 0 253900 -10.744973 -10.744973 -0.0090855275 -0.033987182 -0.020450661 0.027181261 -10.744973 0 254000 -10.744973 -10.744973 0.0097433274 0.009864078 0.0071146297 0.012251275 -10.744973 0 254100 -10.744973 -10.744973 0.00055540955 0.00061641805 0.00036295894 0.00068685167 -10.744973 0 254200 -10.744973 -10.744973 3.0363929e-07 -1.4473469e-06 -6.1585543e-07 2.9741202e-06 -10.744973 0 254300 -10.744973 -10.744973 -1.7881047e-08 -3.1941952e-08 -1.4115915e-08 -7.5852738e-09 -10.744973 0 254377 -10.744973 -10.744973 -6.1973068e-11 -1.0238573e-09 9.5670606e-10 -1.1876798e-10 -10.744973 0 Loop time of 4.30805 on 1 procs for 716 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7448009183 -10.7449733426 -10.7449733426 Force two-norm initial, final = 0.0508121 5.66884e-12 Force max component initial, final = 0.0470718 2.68966e-12 Final line search alpha, max atom move = 0.5 1.34483e-12 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6444 | 3.6444 | 3.6444 | 0.0 | 84.59 Neigh | 0.025296 | 0.025296 | 0.025296 | 0.0 | 0.59 Comm | 0.086786 | 0.086786 | 0.086786 | 0.0 | 2.01 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0014365 | 0.0014365 | 0.0014365 | 0.0 | 0.03 Other | | 0.5499 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254377 -10.738417 -10.738417 9.2315487 2.075066 -2.9163965 28.535977 -10.738417 0 254400 -10.738791 -10.738791 -0.65055501 -1.5331249 -0.084111936 -0.33442821 -10.738791 0 254500 -10.738828 -10.738828 0.028133699 0.03080843 0.060611456 -0.0070187883 -10.738828 0 254600 -10.738828 -10.738828 0.054680112 0.042278089 0.0011934242 0.12056882 -10.738828 0 254700 -10.738828 -10.738828 0.0078247386 0.012293468 0.01519422 -0.0040134718 -10.738828 0 254800 -10.738828 -10.738828 0.001433244 0.0014227512 -0.0016199063 0.0044968869 -10.738828 0 254839 -10.738828 -10.738828 -0.00020498329 -0.00050803351 0.00017249415 -0.0002794105 -10.738828 0 Loop time of 2.82652 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.738417401 -10.7388283269 -10.7388283269 Force two-norm initial, final = 0.0774296 1.79981e-06 Force max component initial, final = 0.074965 1.33516e-06 Final line search alpha, max atom move = 1 1.33516e-06 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3951 | 2.3951 | 2.3951 | 0.0 | 84.74 Neigh | 0.085901 | 0.085901 | 0.085901 | 0.0 | 3.04 Comm | 0.098528 | 0.098528 | 0.098528 | 0.0 | 3.49 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.021307 | 0.021307 | 0.021307 | 0.0 | 0.75 Other | | 0.2255 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254839 -10.7307 -10.7307 11.543546 0.073489441 -1.6101711 36.167319 -10.7307 0 254900 -10.731309 -10.731309 0.79772879 -1.1842033 2.001297 1.5760926 -10.731309 0 255000 -10.731333 -10.731333 0.30443624 1.0438605 -0.54279698 0.41224522 -10.731333 0 255100 -10.731334 -10.731334 -0.0042487183 0.01223403 -0.056773653 0.031793468 -10.731334 0 255200 -10.731335 -10.731335 0.0010772541 0.0065357499 0.0047031702 -0.0080071578 -10.731335 0 255300 -10.731335 -10.731335 -0.029871202 -0.021397897 -0.04599736 -0.022218348 -10.731335 0 255400 -10.731335 -10.731335 -0.00021386918 -0.0032700248 0.005395928 -0.0027675107 -10.731335 0 255500 -10.731335 -10.731335 0.0022852164 0.0032383425 0.0012215162 0.0023957904 -10.731335 0 255600 -10.731335 -10.731335 0.00049431504 -1.2170254e-05 -0.00046481441 0.0019599298 -10.731335 0 255700 -10.731335 -10.731335 0.00012088865 3.4980616e-05 0.00031495297 1.273237e-05 -10.731335 0 255757 -10.731335 -10.731335 -2.1997973e-05 -0.0001304216 -6.3524227e-05 0.00012795191 -10.731335 0 Loop time of 5.56958 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.730699524 -10.7313345694 -10.7313345694 Force two-norm initial, final = 0.0974696 5.32522e-07 Force max component initial, final = 0.0950443 3.42925e-07 Final line search alpha, max atom move = 1 3.42925e-07 Iterations, force evaluations = 918 1831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7119 | 4.7119 | 4.7119 | 0.0 | 84.60 Neigh | 0.049736 | 0.049736 | 0.049736 | 0.0 | 0.89 Comm | 0.23361 | 0.23361 | 0.23361 | 0.0 | 4.19 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.01 Modify | 0.022216 | 0.022216 | 0.022216 | 0.0 | 0.40 Other | | 0.5518 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255757 -10.722546 -10.722546 12.668259 -1.5320953 -0.59505327 40.131926 -10.722546 0 255800 -10.723274 -10.723274 -0.84966264 -0.55714104 0.62938866 -2.6212355 -10.723274 0 255900 -10.723296 -10.723296 0.057876959 -0.55654669 0.93972391 -0.20954634 -10.723296 0 256000 -10.723301 -10.723301 0.15270895 0.45698767 -0.18722427 0.18836345 -10.723301 0 256100 -10.723304 -10.723304 0.28982902 0.19589524 0.38904962 0.28454222 -10.723304 0 256200 -10.723307 -10.723307 0.014236737 0.0021841495 -0.049620779 0.09014684 -10.723307 0 256300 -10.723307 -10.723307 -0.0013933749 0.0024334033 -0.00091969497 -0.005693833 -10.723307 0 256400 -10.723307 -10.723307 0.00076570738 0.00049938755 0.00022322734 0.0015745072 -10.723307 0 256463 -10.723307 -10.723307 -2.7922083e-07 2.412571e-06 1.101583e-05 -1.4266063e-05 -10.723307 0 Loop time of 4.33911 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7225456355 -10.7233067809 -10.7233067809 Force two-norm initial, final = 0.108112 2.94155e-07 Force max component initial, final = 0.105508 6.84987e-08 Final line search alpha, max atom move = 0.5 3.42493e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.619 | 3.619 | 3.619 | 0.0 | 83.40 Neigh | 0.11787 | 0.11787 | 0.11787 | 0.0 | 2.72 Comm | 0.1367 | 0.1367 | 0.1367 | 0.0 | 3.15 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.021825 | 0.021825 | 0.021825 | 0.0 | 0.50 Other | | 0.4435 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 29 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256463 -10.714627 -10.714627 12.645781 -2.6834665 -0.080837399 40.701648 -10.714627 0 256500 -10.715351 -10.715351 -1.1599307 2.0524775 -5.8211842 0.28891449 -10.715351 0 256600 -10.715398 -10.715398 -0.035336422 -0.04843943 0.076249291 -0.13381912 -10.715398 0 256700 -10.715399 -10.715399 0.018409959 0.032146525 0.018736288 0.0043470641 -10.715399 0 256800 -10.715399 -10.715399 -0.0021347193 -0.0083918091 -0.0052230891 0.0072107401 -10.715399 0 256900 -10.715399 -10.715399 -0.0009119373 0.00079002787 -0.00043412632 -0.0030917134 -10.715399 0 257000 -10.715399 -10.715399 -8.8860689e-05 -4.6652845e-05 -7.2483713e-05 -0.00014744551 -10.715399 0 257100 -10.715399 -10.715399 -0.00012905463 -2.7974978e-05 -0.00011058384 -0.00024860507 -10.715399 0 257164 -10.715399 -10.715399 -9.0693066e-07 -9.1538361e-07 -5.7580613e-07 -1.2296022e-06 -10.715399 0 Loop time of 4.30754 on 1 procs for 701 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7146270459 -10.7153989525 -10.7153989525 Force two-norm initial, final = 0.109766 4.74624e-09 Force max component initial, final = 0.107058 3.23402e-09 Final line search alpha, max atom move = 1 3.23402e-09 Iterations, force evaluations = 701 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7401 | 3.7401 | 3.7401 | 0.0 | 86.83 Neigh | 0.11309 | 0.11309 | 0.11309 | 0.0 | 2.63 Comm | 0.16478 | 0.16478 | 0.16478 | 0.0 | 3.83 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.001344 | 0.001344 | 0.001344 | 0.0 | 0.03 Other | | 0.288 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 28 Dangerous builds = 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 : 257164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257164 -10.707362 -10.707362 11.745312 -3.5756607 0.12684752 38.684749 -10.707362 0 257200 -10.708004 -10.708004 0.44188962 0.38987121 0.47836611 0.45743153 -10.708004 0 257300 -10.708048 -10.708048 0.77470135 1.0625459 0.30237787 0.9591803 -10.708048 0 257400 -10.708053 -10.708053 -0.0022149039 -0.014803328 -0.02225961 0.030418227 -10.708053 0 257500 -10.708053 -10.708053 0.013243405 0.01652938 0.0042161288 0.018984706 -10.708053 0 257600 -10.708053 -10.708053 0.00016734452 -0.0080135365 0.0018082101 0.0067073599 -10.708053 0 257700 -10.708053 -10.708053 0.00010494692 0.0001141921 0.0017129586 -0.0015123099 -10.708053 0 257737 -10.708053 -10.708053 0.00058498181 -4.3337418e-05 0.00063022656 0.0011680563 -10.708053 0 Loop time of 3.53084 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7073619229 -10.7080526137 -10.7080526137 Force two-norm initial, final = 0.104522 3.50819e-06 Force max component initial, final = 0.101805 3.07378e-06 Final line search alpha, max atom move = 1 3.07378e-06 Iterations, force evaluations = 573 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8758 | 2.8758 | 2.8758 | 0.0 | 81.45 Neigh | 0.096781 | 0.096781 | 0.096781 | 0.0 | 2.74 Comm | 0.041913 | 0.041913 | 0.041913 | 0.0 | 1.19 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.03 Other | | 0.515 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 28 Dangerous builds = 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 : 257737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257737 -10.700982 -10.700982 10.72833 -3.5980114 0.63151088 35.15149 -10.700982 0 257800 -10.701539 -10.701539 1.2635314 4.901901 2.8596562 -3.9709629 -10.701539 0 257900 -10.701553 -10.701553 0.0010787079 -0.031238742 -0.0077587119 0.042233578 -10.701553 0 258000 -10.701553 -10.701553 0.00038211515 0.0040559379 0.004084217 -0.0069938094 -10.701553 0 258100 -10.701553 -10.701553 -0.002302289 0.0079182266 0.0098834665 -0.02470856 -10.701553 0 258200 -10.701553 -10.701553 3.0819532e-05 -0.0012532764 -0.004140872 0.005486607 -10.701553 0 258300 -10.701553 -10.701553 -3.7203277e-05 6.0279244e-07 -2.7709662e-05 -8.4502962e-05 -10.701553 0 258400 -10.701553 -10.701553 6.9780331e-07 -5.9082248e-07 2.3009711e-07 2.4541353e-06 -10.701553 0 258500 -10.701553 -10.701553 4.8115011e-08 9.6402167e-08 1.5885271e-08 3.2057595e-08 -10.701553 0 258600 -10.701553 -10.701553 2.3639494e-09 -9.6231907e-10 4.7626611e-09 3.2915062e-09 -10.701553 0 258635 -10.701553 -10.701553 2.5064839e-09 3.287274e-09 5.9626166e-10 3.635916e-09 -10.701553 0 Loop time of 5.50458 on 1 procs for 898 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7009816544 -10.7015534003 -10.7015534003 Force two-norm initial, final = 0.0950711 1.30454e-11 Force max component initial, final = 0.0925537 9.57311e-12 Final line search alpha, max atom move = 1 9.57311e-12 Iterations, force evaluations = 898 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7516 | 4.7516 | 4.7516 | 0.0 | 86.32 Neigh | 0.077436 | 0.077436 | 0.077436 | 0.0 | 1.41 Comm | 0.14756 | 0.14756 | 0.14756 | 0.0 | 2.68 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.01 Modify | 0.0017374 | 0.0017374 | 0.0017374 | 0.0 | 0.03 Other | | 0.5259 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258635 -10.695562 -10.695562 9.1653416 -3.4140052 0.67338902 30.236641 -10.695562 0 258700 -10.69598 -10.69598 -0.27691808 -0.21099823 -0.077420787 -0.54233522 -10.69598 0 258800 -10.695992 -10.695992 -0.36116684 -0.13540674 -0.30068086 -0.64741291 -10.695992 0 258900 -10.695996 -10.695996 0.027889555 -0.035088671 -0.0088575475 0.12761488 -10.695996 0 259000 -10.695996 -10.695996 0.0022676498 0.013674957 -0.0082201929 0.0013481858 -10.695996 0 259100 -10.695996 -10.695996 0.0010076037 -0.0002499411 0.0021986219 0.0010741304 -10.695996 0 259200 -10.695996 -10.695996 5.5390715e-05 -0.0010036055 0.00046207765 0.00070769997 -10.695996 0 259300 -10.695996 -10.695996 -2.583328e-05 4.6914865e-05 -0.00011335114 -1.1063569e-05 -10.695996 0 259341 -10.695996 -10.695996 -2.0297125e-09 1.0050035e-08 -4.2870256e-09 -1.1852147e-08 -10.695996 0 Loop time of 4.3179 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6955620514 -10.6959960015 -10.6959960015 Force two-norm initial, final = 0.0819045 3.85155e-09 Force max component initial, final = 0.0796512 1.02989e-09 Final line search alpha, max atom move = 0.5 5.14946e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7574 | 3.7574 | 3.7574 | 0.0 | 87.02 Neigh | 0.05267 | 0.05267 | 0.05267 | 0.0 | 1.22 Comm | 0.10752 | 0.10752 | 0.10752 | 0.0 | 2.49 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 0.03 Other | | 0.3987 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 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 : 259341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259341 -10.691103 -10.691103 7.797874 -2.8387804 0.65307155 25.579331 -10.691103 0 259400 -10.691404 -10.691404 0.43738629 1.6651335 -1.3370966 0.98412205 -10.691404 0 259500 -10.691411 -10.691411 0.0059425929 0.048568385 0.0427714 -0.073512006 -10.691411 0 259600 -10.691411 -10.691411 0.011792467 0.032775311 0.02826872 -0.02566663 -10.691411 0 259700 -10.691411 -10.691411 -0.0024086356 -0.0030095613 -0.0036321647 -0.00058418092 -10.691411 0 259786 -10.691411 -10.691411 -0.00016745389 9.5659714e-05 0.00030253843 -0.0009005598 -10.691411 0 Loop time of 2.72745 on 1 procs for 445 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6911032364 -10.6914106905 -10.6914106905 Force two-norm initial, final = 0.069256 2.76557e-06 Force max component initial, final = 0.0674115 2.37332e-06 Final line search alpha, max atom move = 1 2.37332e-06 Iterations, force evaluations = 445 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2386 | 2.2386 | 2.2386 | 0.0 | 82.08 Neigh | 0.072031 | 0.072031 | 0.072031 | 0.0 | 2.64 Comm | 0.13076 | 0.13076 | 0.13076 | 0.0 | 4.79 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.02169 | 0.02169 | 0.02169 | 0.0 | 0.80 Other | | 0.2642 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 20 Dangerous builds = 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 : 259786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259786 -10.687596 -10.687596 6.1855093 -2.3587535 0.56666163 20.34862 -10.687596 0 259800 -10.687758 -10.687758 -3.9417129 -11.41708 0.46445127 -0.87251017 -10.687758 0 259900 -10.687792 -10.687792 0.0027201855 0.034390649 0.029300036 -0.055530129 -10.687792 0 260000 -10.687793 -10.687793 -0.079443899 -0.2180746 -0.047650024 0.027392924 -10.687793 0 260100 -10.687793 -10.687793 0.047165234 0.036568292 0.098130857 0.0067965532 -10.687793 0 260200 -10.687793 -10.687793 -0.00054144296 -0.0010295833 -0.00057862871 -1.6116865e-05 -10.687793 0 260300 -10.687793 -10.687793 -3.5634003e-05 -4.1204524e-05 -3.4357188e-05 -3.1340297e-05 -10.687793 0 260400 -10.687793 -10.687793 -5.8356212e-06 -4.8185177e-06 -9.6542295e-06 -3.0341163e-06 -10.687793 0 260500 -10.687793 -10.687793 -1.5901857e-08 -1.8866506e-08 -1.2875508e-08 -1.5963558e-08 -10.687793 0 260502 -10.687793 -10.687793 6.6522772e-09 1.3772831e-08 -1.1591993e-09 7.3431998e-09 -10.687793 0 Loop time of 4.35792 on 1 procs for 716 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6875957887 -10.6877934871 -10.6877934871 Force two-norm initial, final = 0.0551332 6.49823e-11 Force max component initial, final = 0.0536463 3.63224e-11 Final line search alpha, max atom move = 0.5 1.81612e-11 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7354 | 3.7354 | 3.7354 | 0.0 | 85.71 Neigh | 0.048407 | 0.048407 | 0.048407 | 0.0 | 1.11 Comm | 0.1401 | 0.1401 | 0.1401 | 0.0 | 3.21 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.01 Modify | 0.0014024 | 0.0014024 | 0.0014024 | 0.0 | 0.03 Other | | 0.4323 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 260502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260502 -10.685003 -10.685003 4.7937884 -1.4751775 0.59112642 15.265416 -10.685003 0 260600 -10.685112 -10.685112 0.047240286 0.25587981 0.074764041 -0.18892299 -10.685112 0 260700 -10.685115 -10.685115 0.16549078 -0.036530781 0.26754594 0.26545718 -10.685115 0 260800 -10.685116 -10.685116 0.00076367547 -0.13264435 0.013566498 0.12136888 -10.685116 0 260900 -10.685117 -10.685117 -0.00090939733 0.0059070041 -0.017283158 0.0086479615 -10.685117 0 261000 -10.685117 -10.685117 0.019294517 0.023118305 0.014577497 0.020187749 -10.685117 0 261100 -10.685117 -10.685117 -0.0006558967 -0.00013836319 -0.0010844713 -0.00074485557 -10.685117 0 261200 -10.685117 -10.685117 -0.00038747281 -0.00065111049 -0.00027881083 -0.00023249711 -10.685117 0 261300 -10.685117 -10.685117 1.3172586e-05 1.9584013e-05 2.4159341e-05 -4.225596e-06 -10.685117 0 261400 -10.685117 -10.685117 5.4766079e-06 1.0820817e-05 -2.0219745e-06 7.6309809e-06 -10.685117 0 261500 -10.685117 -10.685117 -2.8871963e-07 2.9267671e-07 -1.5128394e-06 3.540038e-07 -10.685117 0 261559 -10.685117 -10.685117 4.8303369e-10 -6.3306209e-09 -5.3178959e-10 8.3115115e-09 -10.685117 0 Loop time of 6.34496 on 1 procs for 1057 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6850032477 -10.6851165561 -10.6851165561 Force two-norm initial, final = 0.0413001 1.88577e-09 Force max component initial, final = 0.0402573 4.83432e-10 Final line search alpha, max atom move = 0.5 2.41716e-10 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.319 | 5.319 | 5.319 | 0.0 | 83.83 Neigh | 0.047231 | 0.047231 | 0.047231 | 0.0 | 0.74 Comm | 0.35172 | 0.35172 | 0.35172 | 0.0 | 5.54 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.01 Modify | 0.018362 | 0.018362 | 0.018362 | 0.0 | 0.29 Other | | 0.6083 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 261559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261559 -10.683282 -10.683282 2.9518877 -1.4190845 0.24741752 10.02733 -10.683282 0 261600 -10.683331 -10.683331 1.4067875 1.2187645 0.33704379 2.6645544 -10.683331 0 261700 -10.683332 -10.683332 -0.033974671 -0.030760804 0.069678073 -0.14084128 -10.683332 0 261800 -10.683332 -10.683332 -0.0047062244 -0.0058921465 -0.0037588673 -0.0044676593 -10.683332 0 261900 -10.683332 -10.683332 -0.00026163167 -0.0007676015 -0.00063760763 0.00062031413 -10.683332 0 262000 -10.683332 -10.683332 4.3498647e-06 7.8040456e-06 4.4014567e-06 8.4409171e-07 -10.683332 0 262036 -10.683332 -10.683332 -7.4882373e-06 2.6288961e-06 -6.4823497e-06 -1.8611258e-05 -10.683332 0 Loop time of 2.85325 on 1 procs for 477 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6832822452 -10.683332435 -10.683332435 Force two-norm initial, final = 0.0272616 5.4715e-08 Force max component initial, final = 0.0264499 4.90926e-08 Final line search alpha, max atom move = 1 4.90926e-08 Iterations, force evaluations = 477 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.488 | 2.488 | 2.488 | 0.0 | 87.20 Neigh | 0.0021622 | 0.0021622 | 0.0021622 | 0.0 | 0.08 Comm | 0.057588 | 0.057588 | 0.057588 | 0.0 | 2.02 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.02128 | 0.02128 | 0.02128 | 0.0 | 0.75 Other | | 0.284 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 262036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262036 -10.68241 -10.68241 1.4468781 -0.84484273 0.1103796 5.0750974 -10.68241 0 262100 -10.682423 -10.682423 0.033154789 0.028806566 -0.029196814 0.099854615 -10.682423 0 262200 -10.682424 -10.682424 0.11479853 0.046208352 0.12836962 0.16981763 -10.682424 0 262300 -10.682424 -10.682424 0.014364648 0.042415532 0.0069687254 -0.0062903137 -10.682424 0 262400 -10.682424 -10.682424 2.6609974e-06 -4.8216226e-05 8.963109e-05 -3.3431872e-05 -10.682424 0 262500 -10.682424 -10.682424 4.838306e-05 0.00013660799 1.4491219e-05 -5.9500322e-06 -10.682424 0 262600 -10.682424 -10.682424 -3.5124973e-06 -6.2165858e-06 -3.7446654e-06 -5.7624052e-07 -10.682424 0 262672 -10.682424 -10.682424 1.4135784e-07 1.7141392e-07 1.1168647e-07 1.4097313e-07 -10.682424 0 Loop time of 3.84304 on 1 procs for 636 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6824103206 -10.6824239449 -10.6824239449 Force two-norm initial, final = 0.0138589 6.60553e-10 Force max component initial, final = 0.0133891 4.52262e-10 Final line search alpha, max atom move = 1 4.52262e-10 Iterations, force evaluations = 636 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2015 | 3.2015 | 3.2015 | 0.0 | 83.31 Neigh | 0.022579 | 0.022579 | 0.022579 | 0.0 | 0.59 Comm | 0.13683 | 0.13683 | 0.13683 | 0.0 | 3.56 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0012603 | 0.0012603 | 0.0012603 | 0.0 | 0.03 Other | | 0.4807 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 262672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262672 -10.682369 -10.682369 0.093076352 -0.05302448 0.026365971 0.30588756 -10.682369 0 262700 -10.68237 -10.68237 -0.018733054 -0.069118415 -0.028392669 0.041311922 -10.68237 0 262800 -10.68237 -10.68237 -0.047279421 -0.03504941 -0.039696364 -0.067092489 -10.68237 0 262900 -10.68237 -10.68237 0.013803665 0.070606576 0.036292782 -0.065488362 -10.68237 0 263000 -10.68237 -10.68237 0.028889829 0.031751138 0.016426128 0.038492222 -10.68237 0 263100 -10.68237 -10.68237 -0.00049037518 0.006243198 -0.0040824104 -0.0036319132 -10.68237 0 263200 -10.68237 -10.68237 0.004406984 0.0056370507 0.011063226 -0.003479325 -10.68237 0 263300 -10.68237 -10.68237 0.00036849848 0.00033336945 0.00041177948 0.00036034652 -10.68237 0 263329 -10.68237 -10.68237 0.0002985244 0.00072346139 0.00021269536 -4.0583554e-05 -10.68237 0 Loop time of 3.90494 on 1 procs for 657 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6823686851 -10.6823696379 -10.6823696379 Force two-norm initial, final = 0.00109937 2.1077e-06 Force max component initial, final = 0.000807051 1.90878e-06 Final line search alpha, max atom move = 1 1.90878e-06 Iterations, force evaluations = 657 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3083 | 3.3083 | 3.3083 | 0.0 | 84.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11272 | 0.11272 | 0.11272 | 0.0 | 2.89 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.021669 | 0.021669 | 0.021669 | 0.0 | 0.55 Other | | 0.462 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263329 -10.683164 -10.683164 -1.0358496 0.77282486 0.10131484 -3.9816884 -10.683164 0 263400 -10.683173 -10.683173 0.25959683 0.39280524 -0.21140259 0.59738782 -10.683173 0 263500 -10.683173 -10.683173 -0.0024785843 -0.026644152 0.062116894 -0.042908495 -10.683173 0 263600 -10.683173 -10.683173 -0.0035612261 0.001960176 -0.023526515 0.010882661 -10.683173 0 263700 -10.683173 -10.683173 0.00091778862 -0.00010767953 -0.00056281819 0.0034238636 -10.683173 0 263800 -10.683173 -10.683173 -9.8449162e-05 -6.5176496e-05 -9.5213273e-05 -0.00013495772 -10.683173 0 263806 -10.683173 -10.683173 4.5116237e-06 1.3747569e-05 1.0035725e-05 -1.0248424e-05 -10.683173 0 Loop time of 2.81943 on 1 procs for 477 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6831636226 -10.6831730633 -10.6831730633 Force two-norm initial, final = 0.0109572 9.45146e-08 Force max component initial, final = 0.0105053 3.62691e-08 Final line search alpha, max atom move = 1 3.62691e-08 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3136 | 2.3136 | 2.3136 | 0.0 | 82.06 Neigh | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.04 Comm | 0.13907 | 0.13907 | 0.13907 | 0.0 | 4.93 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.03 Other | | 0.3646 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263806 -10.684812 -10.684812 -2.4541673 1.290268 -0.036028321 -8.6167417 -10.684812 0 263900 -10.684851 -10.684851 -0.2090751 0.0020325315 -0.17171274 -0.45754509 -10.684851 0 264000 -10.684853 -10.684853 -0.18759324 0.034661607 -0.21059501 -0.38684632 -10.684853 0 264100 -10.684853 -10.684853 -0.065242132 0.016346954 -0.26136058 0.049287236 -10.684853 0 264200 -10.684854 -10.684854 0.0056304246 -0.0059253507 0.01309193 0.0097246943 -10.684854 0 264300 -10.684854 -10.684854 -0.0088776352 -0.041311565 -0.0007774617 0.015456121 -10.684854 0 264400 -10.684854 -10.684854 1.4050703e-05 -1.0728214e-05 1.9710098e-05 3.3170224e-05 -10.684854 0 264500 -10.684854 -10.684854 -1.1015141e-05 -5.002753e-05 -4.6444076e-05 6.3426182e-05 -10.684854 0 264511 -10.684854 -10.684854 3.9029657e-07 3.4980562e-06 -8.476725e-07 -1.479494e-06 -10.684854 0 Loop time of 4.19519 on 1 procs for 705 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6848124547 -10.6848538969 -10.6848538969 Force two-norm initial, final = 0.0234771 1.43348e-08 Force max component initial, final = 0.0227331 9.22734e-09 Final line search alpha, max atom move = 0.5 4.61367e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4811 | 3.4811 | 3.4811 | 0.0 | 82.98 Neigh | 0.0032291 | 0.0032291 | 0.0032291 | 0.0 | 0.08 Comm | 0.20467 | 0.20467 | 0.20467 | 0.0 | 4.88 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0013993 | 0.0013993 | 0.0013993 | 0.0 | 0.03 Other | | 0.5046 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264511 -10.687325 -10.687325 -4.2350055 1.3776871 -0.44756312 -13.635141 -10.687325 0 264600 -10.687423 -10.687423 -0.46705958 -0.22354163 -0.76864077 -0.40899635 -10.687423 0 264700 -10.687424 -10.687424 0.0086698426 0.00079318883 0.067039753 -0.041823414 -10.687424 0 264800 -10.687424 -10.687424 0.047498142 0.039513969 0.034847986 0.068132472 -10.687424 0 264900 -10.687424 -10.687424 -0.0066074077 -0.014475024 -0.0032701606 -0.0020770382 -10.687424 0 265000 -10.687424 -10.687424 -0.002359014 -0.0023964441 -0.0031650508 -0.0015155471 -10.687424 0 265100 -10.687424 -10.687424 0.0012528327 0.0028167828 0.00023880407 0.00070291127 -10.687424 0 265200 -10.687424 -10.687424 -0.00019854869 -0.0018627098 0.0011339704 0.00013309338 -10.687424 0 265300 -10.687424 -10.687424 0.00029840148 0.00041097059 0.00020395366 0.00028028018 -10.687424 0 265326 -10.687424 -10.687424 -0.00020264229 -5.2592627e-05 -0.00037822853 -0.00017710571 -10.687424 0 Loop time of 4.82787 on 1 procs for 815 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6873249533 -10.6874239466 -10.6874239466 Force two-norm initial, final = 0.0368951 1.12389e-06 Force max component initial, final = 0.035968 9.97526e-07 Final line search alpha, max atom move = 1 9.97526e-07 Iterations, force evaluations = 815 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4882 | 3.4882 | 3.4882 | 0.0 | 72.25 Neigh | 0.042153 | 0.042153 | 0.042153 | 0.0 | 0.87 Comm | 0.34355 | 0.34355 | 0.34355 | 0.0 | 7.12 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0015752 | 0.0015752 | 0.0015752 | 0.0 | 0.03 Other | | 0.9521 | | | 19.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 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 : 265326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265326 -10.690749 -10.690749 -5.8117111 1.6868416 -0.65918757 -18.462787 -10.690749 0 265400 -10.690928 -10.690928 0.096818948 0.4099869 0.80174505 -0.92127511 -10.690928 0 265500 -10.690929 -10.690929 0.1151187 0.0038805562 0.12960596 0.21186958 -10.690929 0 265600 -10.690929 -10.690929 -0.00011904854 -0.00065285154 0.00043840176 -0.00014269585 -10.690929 0 265656 -10.690929 -10.690929 2.1176239e-05 0.00010789009 -0.00024330056 0.00019893918 -10.690929 0 Loop time of 2.02804 on 1 procs for 330 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6907489544 -10.6909289573 -10.6909289573 Force two-norm initial, final = 0.0498835 1.49153e-06 Force max component initial, final = 0.0486918 6.41483e-07 Final line search alpha, max atom move = 1 6.41483e-07 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6855 | 1.6855 | 1.6855 | 0.0 | 83.11 Neigh | 0.068802 | 0.068802 | 0.068802 | 0.0 | 3.39 Comm | 0.10653 | 0.10653 | 0.10653 | 0.0 | 5.25 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.03 Other | | 0.1665 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 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 : 265656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265656 -10.695115 -10.695115 -7.0476597 2.2386493 -0.65888735 -22.722741 -10.695115 0 265700 -10.695377 -10.695377 -0.25263796 0.085013816 -0.15899601 -0.68393169 -10.695377 0 265800 -10.695391 -10.695391 -0.081100053 -0.10040128 -0.060700428 -0.082198449 -10.695391 0 265900 -10.695391 -10.695391 -0.027270272 -0.041294551 -0.0088421666 -0.031674099 -10.695391 0 266000 -10.695391 -10.695391 -0.0007236848 -0.00076718906 -0.00058583105 -0.00081803428 -10.695391 0 266100 -10.695391 -10.695391 0.00023639667 0.00031311104 0.00015123133 0.00024484765 -10.695391 0 266168 -10.695391 -10.695391 0.00018504777 0.00023109613 0.00013873494 0.00018531223 -10.695391 0 Loop time of 3.11573 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6951152026 -10.695391452 -10.695391452 Force two-norm initial, final = 0.0614208 9.12245e-07 Force max component initial, final = 0.0599083 6.09031e-07 Final line search alpha, max atom move = 1 6.09031e-07 Iterations, force evaluations = 512 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5853 | 2.5853 | 2.5853 | 0.0 | 82.98 Neigh | 0.010566 | 0.010566 | 0.010566 | 0.0 | 0.34 Comm | 0.092276 | 0.092276 | 0.092276 | 0.0 | 2.96 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.021346 | 0.021346 | 0.021346 | 0.0 | 0.69 Other | | 0.406 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 20 Dangerous builds = 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 : 266168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266168 -10.70043 -10.70043 -8.110772 2.6469043 -0.60167992 -26.37754 -10.70043 0 266200 -10.700774 -10.700774 0.39349213 0.34191103 0.42750525 0.41106012 -10.700774 0 266300 -10.700813 -10.700813 0.13675309 -0.37601108 0.34389114 0.44237922 -10.700813 0 266400 -10.700813 -10.700813 -0.01915213 -0.017255014 -0.048594162 0.0083927872 -10.700813 0 266500 -10.700813 -10.700813 -0.043684063 -0.018037833 -0.065050785 -0.047963571 -10.700813 0 266600 -10.700813 -10.700813 -0.022269375 -0.030336187 -0.014881108 -0.021590829 -10.700813 0 266700 -10.700813 -10.700813 0.032897686 0.045488344 0.021843474 0.03136124 -10.700813 0 266800 -10.700813 -10.700813 -0.010521852 -0.013562013 -0.0085163974 -0.0094871443 -10.700813 0 266900 -10.700813 -10.700813 -0.0002743595 -0.00048713912 -0.00029691663 -3.9022736e-05 -10.700813 0 266962 -10.700813 -10.700813 -1.1468502e-05 -9.1293212e-06 4.1987651e-05 -6.7263836e-05 -10.700813 0 Loop time of 4.78761 on 1 procs for 794 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7004299693 -10.7008134969 -10.7008134969 Force two-norm initial, final = 0.0713349 2.22466e-07 Force max component initial, final = 0.0695185 1.77276e-07 Final line search alpha, max atom move = 1 1.77276e-07 Iterations, force evaluations = 794 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1843 | 4.1843 | 4.1843 | 0.0 | 87.40 Neigh | 0.065676 | 0.065676 | 0.065676 | 0.0 | 1.37 Comm | 0.119 | 0.119 | 0.119 | 0.0 | 2.49 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0015705 | 0.0015705 | 0.0015705 | 0.0 | 0.03 Other | | 0.4168 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 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 : 266962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266962 -10.706666 -10.706666 -9.0509364 3.0837039 -0.39607653 -29.840436 -10.706666 0 267000 -10.707133 -10.707133 -0.21456353 -0.41040798 -0.13960412 -0.093678489 -10.707133 0 267100 -10.707166 -10.707166 0.026154401 -0.39631493 0.31049956 0.16427857 -10.707166 0 267200 -10.707167 -10.707167 0.021107008 -0.2410141 0.15571528 0.14861984 -10.707167 0 267300 -10.707168 -10.707168 -0.12782248 -0.28731715 -0.097223478 0.0010732026 -10.707168 0 267400 -10.707168 -10.707168 0.089436379 0.084962547 0.047474549 0.13587204 -10.707168 0 267500 -10.707168 -10.707168 0.00065872105 0.00065542007 0.00061823306 0.00070251001 -10.707168 0 267600 -10.707168 -10.707168 0.00041823808 0.00027410288 0.00082088895 0.00015972241 -10.707168 0 267673 -10.707168 -10.707168 2.4291991e-07 2.3990043e-06 3.8661814e-06 -5.536426e-06 -10.707168 0 Loop time of 4.26627 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7066655723 -10.7071679572 -10.7071679572 Force two-norm initial, final = 0.0807112 2.34613e-08 Force max component initial, final = 0.0786119 1.45855e-08 Final line search alpha, max atom move = 0.5 7.29277e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.632 | 3.632 | 3.632 | 0.0 | 85.13 Neigh | 0.072824 | 0.072824 | 0.072824 | 0.0 | 1.71 Comm | 0.14443 | 0.14443 | 0.14443 | 0.0 | 3.39 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.0013862 | 0.0013862 | 0.0013862 | 0.0 | 0.03 Other | | 0.4154 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 22 Dangerous builds = 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 : 267673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267673 -10.713761 -10.713761 -9.9159899 3.012031 -0.10370524 -32.656296 -10.713761 0 267700 -10.714317 -10.714317 3.1701502 0.9355965 7.2232399 1.3516143 -10.714317 0 267800 -10.714373 -10.714373 -0.0051850815 -0.018366567 -0.0072527324 0.010064055 -10.714373 0 267900 -10.714373 -10.714373 0.0084078442 0.0074386631 -0.032640757 0.050425627 -10.714373 0 268000 -10.714373 -10.714373 -0.0051921142 -0.0088383582 -0.00059146516 -0.0061465192 -10.714373 0 268100 -10.714373 -10.714373 -0.0029056777 0.0012112127 -0.007972385 -0.0019558608 -10.714373 0 268195 -10.714373 -10.714373 1.137103e-05 3.539481e-05 -6.661622e-06 5.379903e-06 -10.714373 0 Loop time of 3.1774 on 1 procs for 522 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7137614823 -10.7143732632 -10.7143732632 Force two-norm initial, final = 0.0882345 1.25566e-07 Force max component initial, final = 0.0859892 9.31425e-08 Final line search alpha, max atom move = 1 9.31425e-08 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6636 | 2.6636 | 2.6636 | 0.0 | 83.83 Neigh | 0.048766 | 0.048766 | 0.048766 | 0.0 | 1.53 Comm | 0.17434 | 0.17434 | 0.17434 | 0.0 | 5.49 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.03 Other | | 0.2894 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 23 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 : 268195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268195 -10.721494 -10.721494 -10.811471 2.1841229 -0.14753129 -34.471003 -10.721494 0 268200 -10.721945 -10.721945 7.6331405 9.7788995 13.073608 0.046914529 -10.721945 0 268300 -10.722166 -10.722166 -0.42228922 -1.470792 -1.2609071 1.4648314 -10.722166 0 268400 -10.722177 -10.722177 0.13142398 0.0015195774 0.41203086 -0.019278498 -10.722177 0 268500 -10.722177 -10.722177 -0.032407135 -0.060037955 -0.045470296 0.0082868442 -10.722177 0 268600 -10.722177 -10.722177 -7.307168e-05 -2.2513909e-05 -4.6048563e-05 -0.00015065257 -10.722177 0 268638 -10.722177 -10.722177 1.6296203e-05 1.4372175e-05 1.5716553e-05 1.8799882e-05 -10.722177 0 Loop time of 2.77841 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7214937158 -10.72217697 -10.72217697 Force two-norm initial, final = 0.0929479 9.63907e-08 Force max component initial, final = 0.0907223 4.94814e-08 Final line search alpha, max atom move = 1 4.94814e-08 Iterations, force evaluations = 443 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.155 | 2.155 | 2.155 | 0.0 | 77.56 Neigh | 0.1282 | 0.1282 | 0.1282 | 0.0 | 4.61 Comm | 0.1726 | 0.1726 | 0.1726 | 0.0 | 6.21 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.03 Other | | 0.3216 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 268638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268638 -10.72949 -10.72949 -10.878244 1.3864296 0.38297936 -34.404142 -10.72949 0 268700 -10.730164 -10.730164 -1.2068655 -1.9338319 -1.9083129 0.22154827 -10.730164 0 268800 -10.730172 -10.730172 -0.0936744 -0.43433023 0.4748455 -0.32153846 -10.730172 0 268900 -10.730178 -10.730178 -0.09074123 -0.12129565 -0.1102193 -0.040708743 -10.730178 0 269000 -10.730179 -10.730179 0.00025288053 -0.0055203665 0.006891463 -0.00061245489 -10.730179 0 269100 -10.730179 -10.730179 0.0030112755 0.010565483 0.0050740535 -0.0066057098 -10.730179 0 269191 -10.730179 -10.730179 -7.987096e-06 -8.6852829e-06 -8.274988e-06 -7.0010171e-06 -10.730179 0 Loop time of 3.37215 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 = -10.7294902095 -10.7301790984 -10.7301790984 Force two-norm initial, final = 0.0926777 4.93646e-08 Force max component initial, final = 0.0904993 2.28318e-08 Final line search alpha, max atom move = 1 2.28318e-08 Iterations, force evaluations = 553 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5391 | 2.5391 | 2.5391 | 0.0 | 75.29 Neigh | 0.07364 | 0.07364 | 0.07364 | 0.0 | 2.18 Comm | 0.1921 | 0.1921 | 0.1921 | 0.0 | 5.70 Output | 0.020618 | 0.020618 | 0.020618 | 0.0 | 0.61 Modify | 0.021554 | 0.021554 | 0.021554 | 0.0 | 0.64 Other | | 0.5252 | | | 15.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 269191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269191 -10.737156 -10.737156 -10.185054 0.12799736 1.2113656 -31.894524 -10.737156 0 269200 -10.737563 -10.737563 -1.8521457 2.7145008 3.6538592 -11.924797 -10.737563 0 269300 -10.737748 -10.737748 -0.065765681 -0.037339258 0.69345733 -0.85341511 -10.737748 0 269400 -10.737748 -10.737748 0.01134274 0.11314165 0.011488039 -0.090601468 -10.737748 0 269500 -10.737749 -10.737749 0.040834223 0.11372808 -0.0052664723 0.014041061 -10.737749 0 269600 -10.737749 -10.737749 -0.0014798791 -0.017164762 0.012626402 9.8722264e-05 -10.737749 0 269700 -10.737749 -10.737749 0.0011947451 0.0020670959 0.00069973336 0.00081740615 -10.737749 0 269800 -10.737749 -10.737749 -0.0040530726 -0.0012629204 -0.0065729089 -0.0043233884 -10.737749 0 269859 -10.737749 -10.737749 -0.00012861515 -0.00060907458 -0.0003031746 0.00052640373 -10.737749 0 Loop time of 4.0514 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7371560347 -10.7377487184 -10.7377487184 Force two-norm initial, final = 0.0859214 2.2668e-06 Force max component initial, final = 0.0838559 1.60045e-06 Final line search alpha, max atom move = 1 1.60045e-06 Iterations, force evaluations = 668 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.331 | 3.331 | 3.331 | 0.0 | 82.22 Neigh | 0.09548 | 0.09548 | 0.09548 | 0.0 | 2.36 Comm | 0.23304 | 0.23304 | 0.23304 | 0.0 | 5.75 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.03 Other | | 0.3904 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269859 -10.743665 -10.743665 -8.5125227 -1.5736862 2.3786172 -26.342499 -10.743665 0 269900 -10.744013 -10.744013 2.864622 2.1490724 2.540256 3.9045374 -10.744013 0 270000 -10.74407 -10.74407 0.13702044 0.12852144 0.14933467 0.13320521 -10.74407 0 270100 -10.74407 -10.74407 -0.0088719582 -0.0039299167 0.03649651 -0.059182468 -10.74407 0 270200 -10.74407 -10.74407 -0.0095480136 -0.0068689643 -0.011404536 -0.01037054 -10.74407 0 270300 -10.74407 -10.74407 0.0024913382 -0.00058850588 -0.0016692125 0.0097317328 -10.74407 0 270400 -10.74407 -10.74407 0.0038200074 0.00078439483 0.0047258577 0.0059497697 -10.74407 0 270500 -10.74407 -10.74407 0.0019188541 0.002395583 0.002457747 0.00090323226 -10.74407 0 270600 -10.74407 -10.74407 0.0007796912 -0.00046210157 -0.0012231057 0.0040242809 -10.74407 0 270700 -10.74407 -10.74407 9.5167128e-08 -2.2727482e-05 -9.9171598e-05 0.00012218458 -10.74407 0 270800 -10.74407 -10.74407 -1.4431103e-06 -2.7200963e-06 -6.8814699e-06 5.2722351e-06 -10.74407 0 270900 -10.74407 -10.74407 -2.1841471e-07 -3.842489e-07 -4.7007177e-07 1.9907653e-07 -10.74407 0 270926 -10.74407 -10.74407 -5.2340383e-10 -7.8449096e-09 5.6340611e-09 6.4063704e-10 -10.74407 0 Loop time of 6.4764 on 1 procs for 1067 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7436649361 -10.7440701442 -10.7440701442 Force two-norm initial, final = 0.0713341 4.39949e-11 Force max component initial, final = 0.0692286 2.06079e-11 Final line search alpha, max atom move = 0.5 1.03039e-11 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4172 | 5.4172 | 5.4172 | 0.0 | 83.65 Neigh | 0.14388 | 0.14388 | 0.14388 | 0.0 | 2.22 Comm | 0.31733 | 0.31733 | 0.31733 | 0.0 | 4.90 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.01 Modify | 0.0021362 | 0.0021362 | 0.0021362 | 0.0 | 0.03 Other | | 0.5955 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270926 -10.748158 -10.748158 -5.8470502 -3.552108 3.8037675 -17.79281 -10.748158 0 271000 -10.748342 -10.748342 0.067842512 -1.0607186 -0.51703498 1.7812811 -10.748342 0 271100 -10.748344 -10.748344 -0.23265142 -0.027954188 -0.12010707 -0.549893 -10.748344 0 271200 -10.748344 -10.748344 0.084958225 -0.045631191 0.085851214 0.21465465 -10.748344 0 271300 -10.748344 -10.748344 0.022416643 0.017014585 0.042441839 0.0077935042 -10.748344 0 271400 -10.748344 -10.748344 0.0010783017 0.0026341978 -0.0089593487 0.0095600559 -10.748344 0 271500 -10.748344 -10.748344 -0.0076458739 -0.0092266524 -0.0043338509 -0.0093771183 -10.748344 0 271600 -10.748344 -10.748344 0.00014888852 0.00027698489 0.00031711616 -0.00014743549 -10.748344 0 271700 -10.748344 -10.748344 2.1557003e-06 2.5877197e-06 2.2492805e-06 1.6301007e-06 -10.748344 0 271800 -10.748344 -10.748344 3.4639844e-08 1.1046411e-07 -1.2918284e-07 1.2263826e-07 -10.748344 0 271900 -10.748344 -10.748344 2.3135152e-10 -5.0963242e-10 8.8258645e-10 3.2110054e-10 -10.748344 0 271974 -10.748344 -10.748344 -2.9461647e-10 -9.0239742e-10 1.9448657e-10 -1.7593857e-10 -10.748344 0 Loop time of 6.2689 on 1 procs for 1048 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.74815772 -10.7483443763 -10.7483443763 Force two-norm initial, final = 0.0498601 2.59714e-12 Force max component initial, final = 0.0467438 2.3702e-12 Final line search alpha, max atom move = 1 2.3702e-12 Iterations, force evaluations = 1048 2091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2264 | 5.2264 | 5.2264 | 0.0 | 83.37 Neigh | 0.028889 | 0.028889 | 0.028889 | 0.0 | 0.46 Comm | 0.22135 | 0.22135 | 0.22135 | 0.0 | 3.53 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Modify | 0.0020654 | 0.0020654 | 0.0020654 | 0.0 | 0.03 Other | | 0.7899 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 271974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271974 -10.750023 -10.750023 -2.4586961 -5.4911607 5.2754117 -7.1603394 -10.750023 0 272000 -10.750056 -10.750056 -0.1595557 -0.19667753 -0.18033106 -0.10165852 -10.750056 0 272100 -10.750059 -10.750059 0.036167063 -0.083477983 0.16063387 0.031345301 -10.750059 0 272200 -10.750059 -10.750059 0.01050287 0.035925298 -0.0064957537 0.0020790649 -10.750059 0 272300 -10.750059 -10.750059 0.0066680982 -0.021071273 0.019221356 0.021854211 -10.750059 0 272400 -10.750059 -10.750059 0.006261058 0.018660835 0.0095538605 -0.0094315216 -10.750059 0 272500 -10.750059 -10.750059 0.012601883 0.025577132 0.020614834 -0.0083863173 -10.750059 0 272600 -10.750059 -10.750059 0.0008971528 0.0019277616 0.0020394238 -0.0012757271 -10.750059 0 272700 -10.750059 -10.750059 -4.2971244e-05 9.9700936e-05 -0.0011658809 0.00093726623 -10.750059 0 272747 -10.750059 -10.750059 1.6283711e-05 5.3543929e-06 1.7971935e-05 2.5524805e-05 -10.750059 0 Loop time of 4.60118 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7500229229 -10.750059164 -10.750059164 Force two-norm initial, final = 0.0278517 1.71749e-07 Force max component initial, final = 0.0188069 6.70436e-08 Final line search alpha, max atom move = 0.5 3.35218e-08 Iterations, force evaluations = 773 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8094 | 3.8094 | 3.8094 | 0.0 | 82.79 Neigh | 0.022428 | 0.022428 | 0.022428 | 0.0 | 0.49 Comm | 0.21495 | 0.21495 | 0.21495 | 0.0 | 4.67 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0015514 | 0.0015514 | 0.0015514 | 0.0 | 0.03 Other | | 0.5525 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 272747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272747 -10.749197 -10.749197 1.0729964 -7.0126267 6.4858262 3.7457895 -10.749197 0 272800 -10.749212 -10.749212 -0.029382569 0.28186303 -0.28685313 -0.0831576 -10.749212 0 272900 -10.749213 -10.749213 -0.021357624 0.082815749 0.046252914 -0.19314154 -10.749213 0 273000 -10.749213 -10.749213 -0.00069153455 0.0027728146 -0.0037289851 -0.0011184332 -10.749213 0 273100 -10.749213 -10.749213 2.6250136e-05 0.00032802551 -3.4823486e-05 -0.00021445162 -10.749213 0 273200 -10.749213 -10.749213 -0.00010831671 -8.2593578e-05 -0.00014795197 -9.4404565e-05 -10.749213 0 273300 -10.749213 -10.749213 -2.1005908e-05 -7.4489947e-05 -3.9130434e-05 5.0602656e-05 -10.749213 0 273400 -10.749213 -10.749213 3.6985482e-05 7.7936558e-06 3.1754091e-05 7.1408698e-05 -10.749213 0 273442 -10.749213 -10.749213 -4.6014334e-06 -6.9996322e-06 -1.0399052e-05 3.5943835e-06 -10.749213 0 Loop time of 4.10056 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7491973895 -10.7492126673 -10.7492126673 Force two-norm initial, final = 0.0270941 3.48685e-08 Force max component initial, final = 0.0184173 2.73076e-08 Final line search alpha, max atom move = 1 2.73076e-08 Iterations, force evaluations = 695 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6937 | 3.6937 | 3.6937 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13851 | 0.13851 | 0.13851 | 0.0 | 3.38 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0013499 | 0.0013499 | 0.0013499 | 0.0 | 0.03 Other | | 0.2667 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 273442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273442 -10.746212 -10.746212 4.275016 -7.6828883 7.258874 13.249062 -10.746212 0 273500 -10.746306 -10.746306 0.041103453 0.11786601 -0.076752573 0.082196922 -10.746306 0 273600 -10.746309 -10.746309 -0.0082305514 -0.018721734 -0.001383015 -0.0045869056 -10.746309 0 273700 -10.746309 -10.746309 -0.01026784 -0.033208334 -0.007496905 0.0099017178 -10.746309 0 273800 -10.746309 -10.746309 -0.0039263242 -0.0043169314 -0.0041629007 -0.0032991404 -10.746309 0 273900 -10.746309 -10.746309 -0.0056191712 -0.0028318886 -0.0085477078 -0.0054779172 -10.746309 0 274000 -10.746309 -10.746309 -0.00010159466 -7.6852532e-05 -1.9777908e-05 -0.00020815354 -10.746309 0 274022 -10.746309 -10.746309 0.00014189277 0.00097054943 -0.00068115007 0.00013627893 -10.746309 0 Loop time of 3.49422 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7462119888 -10.7463087113 -10.7463087113 Force two-norm initial, final = 0.045201 3.14078e-06 Force max component initial, final = 0.0347974 2.55001e-06 Final line search alpha, max atom move = 1 2.55001e-06 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9127 | 2.9127 | 2.9127 | 0.0 | 83.36 Neigh | 0.047245 | 0.047245 | 0.047245 | 0.0 | 1.35 Comm | 0.1352 | 0.1352 | 0.1352 | 0.0 | 3.87 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.03 Other | | 0.3977 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 274022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274022 -10.742272 -10.742272 5.7377478 0.98704807 -1.2377291 17.463925 -10.742272 0 274100 -10.74243 -10.74243 0.072684744 0.064771124 0.052672549 0.10061056 -10.74243 0 274200 -10.742431 -10.742431 0.065715002 0.056129525 0.050116262 0.090899217 -10.742431 0 274300 -10.742431 -10.742431 0.060630679 0.090573953 0.059073005 0.032245079 -10.742431 0 274400 -10.742431 -10.742431 -0.0093168453 0.046919433 -0.077906877 0.003036908 -10.742431 0 274500 -10.742431 -10.742431 -0.00032327101 -0.00048156973 0.00028271369 -0.00077095698 -10.742431 0 274538 -10.742431 -10.742431 -0.0011134321 -0.0017485387 0.00088602493 -0.0024777827 -10.742431 0 Loop time of 3.11154 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7422722519 -10.7424312937 -10.7424312937 Force two-norm initial, final = 0.0472248 8.43395e-06 Force max component initial, final = 0.0458742 6.50822e-06 Final line search alpha, max atom move = 1 6.50822e-06 Iterations, force evaluations = 516 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5764 | 2.5764 | 2.5764 | 0.0 | 82.80 Neigh | 0.047218 | 0.047218 | 0.047218 | 0.0 | 1.52 Comm | 0.11659 | 0.11659 | 0.11659 | 0.0 | 3.75 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.03 Other | | 0.3701 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 274538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274538 -10.737483 -10.737483 6.7062876 -7.8792247 6.3551011 21.642986 -10.737483 0 274600 -10.737717 -10.737717 0.33429948 0.088443695 0.41322846 0.50122628 -10.737717 0 274700 -10.737725 -10.737725 0.060123116 0.3558445 0.42778023 -0.60325538 -10.737725 0 274800 -10.737726 -10.737726 0.15787756 0.30447726 0.26665955 -0.097504131 -10.737726 0 274900 -10.737726 -10.737726 0.0089418237 -0.16424434 0.049749776 0.14132004 -10.737726 0 275000 -10.737726 -10.737726 0.0010524763 0.0052590629 0.0049359555 -0.0070375896 -10.737726 0 275100 -10.737726 -10.737726 0.0051639763 0.0071415735 0.0054159133 0.002934442 -10.737726 0 275200 -10.737726 -10.737726 0.0011469193 5.210701e-06 0.00081123217 0.0026243151 -10.737726 0 275300 -10.737726 -10.737726 0.00022277325 0.00036767311 0.00025321719 4.7429442e-05 -10.737726 0 275381 -10.737726 -10.737726 -3.3027328e-05 -7.1176553e-05 -2.2032319e-05 -5.8731129e-06 -10.737726 0 Loop time of 5.06294 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7374831001 -10.7377262398 -10.7377262398 Force two-norm initial, final = 0.0640612 1.96737e-07 Force max component initial, final = 0.0568635 1.87092e-07 Final line search alpha, max atom move = 1 1.87092e-07 Iterations, force evaluations = 843 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4375 | 4.4375 | 4.4375 | 0.0 | 87.65 Neigh | 0.044207 | 0.044207 | 0.044207 | 0.0 | 0.87 Comm | 0.071325 | 0.071325 | 0.071325 | 0.0 | 1.41 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.0017004 | 0.0017004 | 0.0017004 | 0.0 | 0.03 Other | | 0.5079 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 275381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275381 -10.732437 -10.732437 7.4171162 -7.0025918 5.9419601 23.31198 -10.732437 0 275400 -10.73268 -10.73268 -0.28472041 1.3667993 -2.1124797 -0.10848087 -10.73268 0 275500 -10.732715 -10.732715 -0.069131963 -0.06185368 -0.0061556989 -0.13938651 -10.732715 0 275600 -10.732715 -10.732715 0.0049723749 -0.010079596 0.011561632 0.013435089 -10.732715 0 275700 -10.732715 -10.732715 0.00094676704 0.0015536533 -0.00014336646 0.0014300142 -10.732715 0 275789 -10.732715 -10.732715 -9.8175072e-05 -0.00016464531 -0.0002179378 8.8057893e-05 -10.732715 0 Loop time of 2.50284 on 1 procs for 408 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7324371677 -10.7327149096 -10.7327149096 Force two-norm initial, final = 0.0672786 7.64138e-07 Force max component initial, final = 0.0612641 5.72844e-07 Final line search alpha, max atom move = 1 5.72844e-07 Iterations, force evaluations = 408 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0929 | 2.0929 | 2.0929 | 0.0 | 83.62 Neigh | 0.031196 | 0.031196 | 0.031196 | 0.0 | 1.25 Comm | 0.035929 | 0.035929 | 0.035929 | 0.0 | 1.44 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.03 Other | | 0.3419 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 275789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275789 -10.727668 -10.727668 7.0983299 -6.4382073 5.1682446 22.564952 -10.727668 0 275800 -10.727875 -10.727875 -0.55946608 -0.65050129 -0.95607982 -0.071817134 -10.727875 0 275900 -10.727925 -10.727925 0.17643451 0.143151 0.062112982 0.32403954 -10.727925 0 276000 -10.727926 -10.727926 -0.066760545 -0.11630503 -0.16954398 0.085567376 -10.727926 0 276100 -10.727926 -10.727926 0.069266054 0.13004151 0.082023396 -0.0042667444 -10.727926 0 276200 -10.727926 -10.727926 0.050869748 0.037589648 0.074739397 0.0402802 -10.727926 0 276300 -10.727926 -10.727926 -0.010108053 -0.012937835 -0.02593126 0.0085449365 -10.727926 0 276400 -10.727926 -10.727926 0.0009691583 0.0012988751 0.00092001016 0.00068858969 -10.727926 0 276500 -10.727926 -10.727926 -8.4501385e-06 1.0627721e-05 -2.0816465e-05 -1.5161671e-05 -10.727926 0 276520 -10.727926 -10.727926 3.2948258e-07 1.152361e-05 -7.9950908e-06 -2.5400717e-06 -10.727926 0 Loop time of 4.43607 on 1 procs for 731 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7276681033 -10.7279258988 -10.7279258988 Force two-norm initial, final = 0.0645412 3.60972e-07 Force max component initial, final = 0.0593176 7.09952e-08 Final line search alpha, max atom move = 0.5 3.54976e-08 Iterations, force evaluations = 731 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7039 | 3.7039 | 3.7039 | 0.0 | 83.50 Neigh | 0.049676 | 0.049676 | 0.049676 | 0.0 | 1.12 Comm | 0.13289 | 0.13289 | 0.13289 | 0.0 | 3.00 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0014167 | 0.0014167 | 0.0014167 | 0.0 | 0.03 Other | | 0.5479 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 276520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276520 -10.723519 -10.723519 6.5834988 -5.3333216 4.4045557 20.679262 -10.723519 0 276600 -10.723727 -10.723727 -0.14446458 1.5286755 -1.1628885 -0.79918078 -10.723727 0 276700 -10.72373 -10.72373 -0.0052571998 -0.029702921 0.045522657 -0.031591335 -10.72373 0 276800 -10.72373 -10.72373 0.010879465 0.018575747 0.029734767 -0.015672119 -10.72373 0 276875 -10.72373 -10.72373 -5.3622271e-07 -5.1959077e-07 1.0357717e-06 -2.1248491e-06 -10.72373 0 Loop time of 2.16888 on 1 procs for 355 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7235193234 -10.7237296309 -10.7237296309 Force two-norm initial, final = 0.058534 3.97637e-07 Force max component initial, final = 0.0543757 9.27908e-08 Final line search alpha, max atom move = 0.5 4.63954e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7375 | 1.7375 | 1.7375 | 0.0 | 80.11 Neigh | 0.023873 | 0.023873 | 0.023873 | 0.0 | 1.10 Comm | 0.10698 | 0.10698 | 0.10698 | 0.0 | 4.93 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.03 Other | | 0.2997 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276875 -10.720186 -10.720186 5.2937631 -3.9939117 3.2541614 16.62104 -10.720186 0 276900 -10.720301 -10.720301 -0.91355579 -0.80115326 0.20934606 -2.1488602 -10.720301 0 277000 -10.720317 -10.720317 -0.016220798 0.13723525 0.42253179 -0.60842943 -10.720317 0 277100 -10.720322 -10.720322 -0.0038293956 0.050395928 -0.40561544 0.34373132 -10.720322 0 277200 -10.720323 -10.720323 0.14833694 0.11022601 -0.018588287 0.35337311 -10.720323 0 277300 -10.720324 -10.720324 -0.018561017 0.0046390004 -0.12910686 0.068784812 -10.720324 0 277400 -10.720324 -10.720324 0.0057097156 0.029503918 -0.00057720955 -0.011797561 -10.720324 0 277500 -10.720324 -10.720324 -0.0074852467 -0.0025847466 -0.030141579 0.010270586 -10.720324 0 277600 -10.720324 -10.720324 0.010410652 0.014257357 0.0065179431 0.010456657 -10.720324 0 277700 -10.720324 -10.720324 -0.00016568134 -0.00039391887 -0.00037338757 0.00027026242 -10.720324 0 277727 -10.720324 -10.720324 0.0015941769 0.0026172231 0.0011573819 0.0010079257 -10.720324 0 Loop time of 5.14443 on 1 procs for 852 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7201856508 -10.7203240365 -10.7203240365 Force two-norm initial, final = 0.0467516 7.99482e-06 Force max component initial, final = 0.0437166 6.88577e-06 Final line search alpha, max atom move = 1 6.88577e-06 Iterations, force evaluations = 852 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3941 | 4.3941 | 4.3941 | 0.0 | 85.42 Neigh | 0.024708 | 0.024708 | 0.024708 | 0.0 | 0.48 Comm | 0.16912 | 0.16912 | 0.16912 | 0.0 | 3.29 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.01 Modify | 0.0016825 | 0.0016825 | 0.0016825 | 0.0 | 0.03 Other | | 0.5545 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277727 -10.717749 -10.717749 3.8970241 -2.7908339 2.2636716 12.218235 -10.717749 0 277800 -10.717824 -10.717824 0.014990013 -0.047152731 0.012238025 0.079884745 -10.717824 0 277900 -10.717825 -10.717825 -0.00061308609 -0.00261989 0.0029501054 -0.0021694737 -10.717825 0 278000 -10.717825 -10.717825 -0.01921209 -0.019517577 -0.0086222957 -0.029496399 -10.717825 0 278100 -10.717825 -10.717825 0.0012212218 0.00088052912 0.0048726121 -0.0020894758 -10.717825 0 278200 -10.717825 -10.717825 0.0005428785 0.0015303637 0.0010633543 -0.00096508251 -10.717825 0 278251 -10.717825 -10.717825 -0.00016375035 0.00031488847 -0.00032324577 -0.00048289375 -10.717825 0 Loop time of 3.1564 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7177491579 -10.7178250399 -10.7178250399 Force two-norm initial, final = 0.0342285 1.75161e-06 Force max component initial, final = 0.0321434 1.27036e-06 Final line search alpha, max atom move = 1 1.27036e-06 Iterations, force evaluations = 524 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6508 | 2.6508 | 2.6508 | 0.0 | 83.98 Neigh | 0.041565 | 0.041565 | 0.041565 | 0.0 | 1.32 Comm | 0.15339 | 0.15339 | 0.15339 | 0.0 | 4.86 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.017359 | 0.017359 | 0.017359 | 0.0 | 0.55 Other | | 0.2931 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278251 -10.716283 -10.716283 2.5605576 -1.5923202 1.7488432 7.5251498 -10.716283 0 278300 -10.716312 -10.716312 0.062688079 0.010445886 0.15824232 0.019376035 -10.716312 0 278400 -10.716313 -10.716313 0.014665939 0.0093450911 0.0085590695 0.026093656 -10.716313 0 278500 -10.716313 -10.716313 0.0099539012 0.0074703203 -0.026361985 0.048753368 -10.716313 0 278600 -10.716313 -10.716313 -0.013220116 -0.052025104 -0.024244023 0.036608779 -10.716313 0 278700 -10.716313 -10.716313 -0.00039349894 0.0016587095 -0.0011508222 -0.0016883841 -10.716313 0 278747 -10.716313 -10.716313 -0.00018821332 9.9429694e-05 -0.00048152294 -0.00018254671 -10.716313 0 Loop time of 2.96877 on 1 procs for 496 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7162827921 -10.716313139 -10.716313139 Force two-norm initial, final = 0.0212111 1.89854e-06 Force max component initial, final = 0.0198002 1.26711e-06 Final line search alpha, max atom move = 1 1.26711e-06 Iterations, force evaluations = 496 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4402 | 2.4402 | 2.4402 | 0.0 | 82.20 Neigh | 0.039952 | 0.039952 | 0.039952 | 0.0 | 1.35 Comm | 0.11619 | 0.11619 | 0.11619 | 0.0 | 3.91 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.021293 | 0.021293 | 0.021293 | 0.0 | 0.72 Other | | 0.351 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278747 -10.715805 -10.715805 0.5835951 -0.8170293 0.40845923 2.1593554 -10.715805 0 278800 -10.715809 -10.715809 -0.11564141 -0.19213927 -0.16180948 0.0070245266 -10.715809 0 278900 -10.715809 -10.715809 -0.0036614674 -0.0090877506 -0.0097808014 0.0078841498 -10.715809 0 279000 -10.715809 -10.715809 0.0012539837 0.0013262489 0.0018015334 0.00063416885 -10.715809 0 279100 -10.715809 -10.715809 -7.6756201e-06 8.8766573e-05 -8.0274753e-05 -3.1518681e-05 -10.715809 0 279102 -10.715809 -10.715809 1.1418328e-09 -1.1847397e-07 9.380575e-08 2.8093714e-08 -10.715809 0 Loop time of 2.12814 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7158051423 -10.7158088433 -10.7158088433 Force two-norm initial, final = 0.00637668 3.71092e-08 Force max component initial, final = 0.00568237 6.94515e-09 Final line search alpha, max atom move = 0.5 3.47258e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.842 | 1.842 | 1.842 | 0.0 | 86.55 Neigh | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.05 Comm | 0.06989 | 0.06989 | 0.06989 | 0.0 | 3.28 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.03 Other | | 0.2144 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 2 Dangerous builds = 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 : 279102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279102 -10.71629 -10.71629 -0.7343905 0.45334946 -0.39678562 -2.2597353 -10.71629 0 279200 -10.716294 -10.716294 0.13780388 0.20258232 0.1615969 0.049232424 -10.716294 0 279300 -10.716294 -10.716294 -0.0025336244 -0.010505499 -0.015883863 0.018788489 -10.716294 0 279400 -10.716294 -10.716294 -0.0025423422 -0.0023942977 -0.0022275735 -0.0030051554 -10.716294 0 279500 -10.716294 -10.716294 0.00089136568 -0.00080700015 0.0021662704 0.0013148268 -10.716294 0 279600 -10.716294 -10.716294 6.0231418e-05 2.5144526e-05 9.7661194e-05 5.7888535e-05 -10.716294 0 279694 -10.716294 -10.716294 1.9152597e-05 2.7422295e-05 1.0791039e-05 1.9244456e-05 -10.716294 0 Loop time of 3.51908 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7162903695 -10.7162937943 -10.7162937943 Force two-norm initial, final = 0.00631761 9.34626e-08 Force max component initial, final = 0.00594669 7.21613e-08 Final line search alpha, max atom move = 1 7.21613e-08 Iterations, force evaluations = 592 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0283 | 3.0283 | 3.0283 | 0.0 | 86.05 Neigh | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.03 Comm | 0.098397 | 0.098397 | 0.098397 | 0.0 | 2.80 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.03 Other | | 0.39 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279694 -10.71774 -10.71774 -2.3162404 1.4728084 -1.4639454 -6.957584 -10.71774 0 279700 -10.717758 -10.717758 -0.85220169 -1.0927394 -1.0418634 -0.42200225 -10.717758 0 279800 -10.717766 -10.717766 0.031077142 0.036264898 0.0042111919 0.052755335 -10.717766 0 279900 -10.717766 -10.717766 0.0046575244 0.016635198 0.0040171334 -0.0066797581 -10.717766 0 280000 -10.717766 -10.717766 0.026471032 0.011984556 0.031894016 0.035534524 -10.717766 0 280100 -10.717766 -10.717766 0.03154412 0.062255295 0.048946009 -0.016568945 -10.717766 0 280200 -10.717766 -10.717766 0.0096730371 -0.01754805 -0.016616184 0.063183345 -10.717766 0 280300 -10.717766 -10.717766 -0.0048378459 -0.0043460586 -0.0037233402 -0.0064441391 -10.717766 0 280400 -10.717766 -10.717766 -6.4322137e-05 -5.9040218e-05 -8.1381988e-05 -5.2544205e-05 -10.717766 0 280449 -10.717766 -10.717766 -5.1417493e-06 -1.7252414e-05 -9.1950121e-06 1.1022178e-05 -10.717766 0 Loop time of 4.5439 on 1 procs for 755 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7177399536 -10.7177661664 -10.7177661664 Force two-norm initial, final = 0.0195092 1.06881e-07 Force max component initial, final = 0.0183089 4.53939e-08 Final line search alpha, max atom move = 1 4.53939e-08 Iterations, force evaluations = 755 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.901 | 3.901 | 3.901 | 0.0 | 85.85 Neigh | 0.002125 | 0.002125 | 0.002125 | 0.0 | 0.05 Comm | 0.10029 | 0.10029 | 0.10029 | 0.0 | 2.21 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.0014796 | 0.0014796 | 0.0014796 | 0.0 | 0.03 Other | | 0.5388 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 280449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280449 -10.720139 -10.720139 -3.6186541 2.5534778 -2.1097475 -11.299693 -10.720139 0 280500 -10.720206 -10.720206 0.073796196 -0.00087463261 0.096390255 0.12587297 -10.720206 0 280600 -10.720207 -10.720207 0.0040889661 -0.0003633542 0.0099024552 0.0027277973 -10.720207 0 280700 -10.720207 -10.720207 0.00040256992 -0.0024534536 0.0011168378 0.0025443256 -10.720207 0 280761 -10.720207 -10.720207 1.591218e-05 -7.9958722e-05 -9.7589901e-06 0.00013745425 -10.720207 0 Loop time of 1.90792 on 1 procs for 312 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7201390592 -10.7202074073 -10.7202074073 Force two-norm initial, final = 0.0316325 5.23456e-07 Force max component initial, final = 0.029732 3.61679e-07 Final line search alpha, max atom move = 1 3.61679e-07 Iterations, force evaluations = 312 623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5433 | 1.5433 | 1.5433 | 0.0 | 80.89 Neigh | 0.040946 | 0.040946 | 0.040946 | 0.0 | 2.15 Comm | 0.15431 | 0.15431 | 0.15431 | 0.0 | 8.09 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.03 Other | | 0.1686 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 280761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280761 -10.723431 -10.723431 -4.8743936 3.5667234 -2.9328792 -15.257025 -10.723431 0 280800 -10.723547 -10.723547 0.32872724 0.16940454 0.32818623 0.48859094 -10.723547 0 280900 -10.723552 -10.723552 0.12827904 0.16433893 -0.048573269 0.26907145 -10.723552 0 281000 -10.723553 -10.723553 0.143565 0.016230427 0.13705813 0.27740646 -10.723553 0 281100 -10.723555 -10.723555 0.14626877 0.15636402 0.32318741 -0.040745118 -10.723555 0 281200 -10.723557 -10.723557 -0.014966438 0.0080973598 0.027582673 -0.080579345 -10.723557 0 281300 -10.723557 -10.723557 0.023919503 0.0094960381 0.036090444 0.026172028 -10.723557 0 281400 -10.723557 -10.723557 -0.0053427536 -0.00090332439 -0.012906854 -0.0022180827 -10.723557 0 281500 -10.723557 -10.723557 -0.00021885183 -0.00027871013 -0.0016792516 0.0013014062 -10.723557 0 281600 -10.723557 -10.723557 0.00011475139 0.0022833531 -0.00072196606 -0.0012171329 -10.723557 0 281700 -10.723557 -10.723557 0.00013929343 6.2786964e-05 0.0011738921 -0.00081879877 -10.723557 0 281800 -10.723557 -10.723557 9.7809448e-05 -7.7868564e-05 0.00017882199 0.00019247492 -10.723557 0 281869 -10.723557 -10.723557 5.3762672e-05 5.1554687e-06 9.7930964e-05 5.8201584e-05 -10.723557 0 Loop time of 6.63207 on 1 procs for 1108 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7234305826 -10.7235567421 -10.7235567421 Force two-norm initial, final = 0.0428179 3.01834e-07 Force max component initial, final = 0.0401382 2.57591e-07 Final line search alpha, max atom move = 1 2.57591e-07 Iterations, force evaluations = 1108 2213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6848 | 5.6848 | 5.6848 | 0.0 | 85.72 Neigh | 0.024884 | 0.024884 | 0.024884 | 0.0 | 0.38 Comm | 0.29573 | 0.29573 | 0.29573 | 0.0 | 4.46 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.01 Modify | 0.0021544 | 0.0021544 | 0.0021544 | 0.0 | 0.03 Other | | 0.6241 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 281869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281869 -10.72752 -10.72752 -5.8209449 4.7531965 -3.7095481 -18.506483 -10.72752 0 281900 -10.727695 -10.727695 -0.39890394 0.42074559 -0.2707971 -1.3466603 -10.727695 0 282000 -10.727706 -10.727706 -0.070771766 0.064661843 -0.15994025 -0.11703689 -10.727706 0 282100 -10.727706 -10.727706 -0.068750504 0.045827336 -0.18098605 -0.071092801 -10.727706 0 282200 -10.727707 -10.727707 -0.089200727 -0.10407397 -0.05319019 -0.11033802 -10.727707 0 282300 -10.727708 -10.727708 0.027080128 -0.040693449 0.0009214303 0.1210124 -10.727708 0 282400 -10.727708 -10.727708 -0.031164957 -0.026099286 -0.021387104 -0.04600848 -10.727708 0 282500 -10.727708 -10.727708 0.0085288074 0.0031773666 0.031631881 -0.009222825 -10.727708 0 282600 -10.727708 -10.727708 -0.0014509754 -0.0020912939 0.0034839673 -0.0057455996 -10.727708 0 282700 -10.727708 -10.727708 -0.0037454757 -0.0042461687 -0.010334828 0.0033445696 -10.727708 0 282800 -10.727708 -10.727708 0.00085616385 0.0010644835 0.00074545241 0.00075855568 -10.727708 0 282900 -10.727708 -10.727708 -0.00015442433 -0.00019186246 -7.3521564e-06 -0.00026405836 -10.727708 0 282926 -10.727708 -10.727708 2.5044753e-08 1.001774e-06 -7.4064992e-07 -1.8598985e-07 -10.727708 0 Loop time of 6.3854 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7275198657 -10.7277082424 -10.7277082424 Force two-norm initial, final = 0.05227 8.98201e-08 Force max component initial, final = 0.0486764 1.69925e-08 Final line search alpha, max atom move = 0.5 8.49626e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4873 | 5.4873 | 5.4873 | 0.0 | 85.94 Neigh | 0.091069 | 0.091069 | 0.091069 | 0.0 | 1.43 Comm | 0.15644 | 0.15644 | 0.15644 | 0.0 | 2.45 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.01 Modify | 0.018455 | 0.018455 | 0.018455 | 0.0 | 0.29 Other | | 0.6317 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 282926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282926 -10.732227 -10.732227 -6.5512454 5.6072261 -4.469302 -20.79166 -10.732227 0 283000 -10.732457 -10.732457 0.031253675 0.73182473 -0.23830939 -0.39975431 -10.732457 0 283100 -10.732465 -10.732465 0.13958236 0.57260743 0.24025725 -0.39411759 -10.732465 0 283200 -10.732467 -10.732467 0.098381007 0.0066216546 0.28011157 0.0084098017 -10.732467 0 283300 -10.732468 -10.732468 0.077870095 0.1192031 0.02898266 0.085424521 -10.732468 0 283400 -10.732468 -10.732468 0.00028338458 -0.00039038865 -0.0040190961 0.0052596385 -10.732468 0 283500 -10.732468 -10.732468 -0.0031996784 -0.0055527204 -0.002703644 -0.0013426708 -10.732468 0 283600 -10.732468 -10.732468 -0.00010161564 -0.00012090672 7.6016673e-05 -0.00025995686 -10.732468 0 283637 -10.732468 -10.732468 6.1234972e-08 -9.1005373e-06 6.7021296e-06 2.5821126e-06 -10.732468 0 Loop time of 4.29875 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7322265617 -10.7324683061 -10.7324683061 Force two-norm initial, final = 0.0590534 3.35019e-08 Force max component initial, final = 0.054673 2.39205e-08 Final line search alpha, max atom move = 0.5 1.19603e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7273 | 3.7273 | 3.7273 | 0.0 | 86.71 Neigh | 0.047374 | 0.047374 | 0.047374 | 0.0 | 1.10 Comm | 0.15202 | 0.15202 | 0.15202 | 0.0 | 3.54 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.021745 | 0.021745 | 0.021745 | 0.0 | 0.51 Other | | 0.3501 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 283637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283637 -10.73723 -10.73723 -6.9923873 5.9740481 -5.2881819 -21.663028 -10.73723 0 283700 -10.737483 -10.737483 0.16743056 -0.25929001 0.016691005 0.7448907 -10.737483 0 283800 -10.737492 -10.737492 0.10702168 0.37269322 -0.10182967 0.050201492 -10.737492 0 283900 -10.737494 -10.737494 0.12545437 0.021154937 0.055738796 0.29946938 -10.737494 0 284000 -10.737495 -10.737495 0.019550093 0.0099396829 0.017152465 0.031558132 -10.737495 0 284100 -10.737495 -10.737495 -0.0021455508 -0.0040465672 0.0035726508 -0.0059627359 -10.737495 0 284200 -10.737495 -10.737495 -1.4298275e-05 -5.9802151e-05 -3.7718811e-05 5.4626135e-05 -10.737495 0 284262 -10.737495 -10.737495 5.6360708e-06 2.7211664e-05 3.114178e-05 -4.1445232e-05 -10.737495 0 Loop time of 3.79797 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 = -10.7372298379 -10.737495418 -10.737495418 Force two-norm initial, final = 0.0619725 1.70576e-07 Force max component initial, final = 0.0569481 1.08959e-07 Final line search alpha, max atom move = 1 1.08959e-07 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3387 | 3.3387 | 3.3387 | 0.0 | 87.91 Neigh | 0.028996 | 0.028996 | 0.028996 | 0.0 | 0.76 Comm | 0.12061 | 0.12061 | 0.12061 | 0.0 | 3.18 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.03 Other | | 0.3083 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 284262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284262 -10.742035 -10.742035 -6.2418541 7.0870839 -5.6441939 -20.168452 -10.742035 0 284300 -10.742253 -10.742253 -0.76876008 0.017040792 -0.82032126 -1.5029998 -10.742253 0 284400 -10.742263 -10.742263 0.057976595 -0.20180221 -0.061669899 0.43740189 -10.742263 0 284500 -10.742266 -10.742266 0.17129918 0.18312845 0.20730559 0.12346349 -10.742266 0 284600 -10.742268 -10.742268 -0.040191758 0.10849753 0.10308651 -0.33215932 -10.742268 0 284700 -10.742268 -10.742268 -0.0062465426 -0.039293965 0.018749932 0.0018044046 -10.742268 0 284800 -10.742268 -10.742268 -0.001808658 0.0061700768 0.0040786824 -0.015674733 -10.742268 0 284900 -10.742268 -10.742268 -0.00071688341 0.0015787932 -0.0035540825 -0.00017536089 -10.742268 0 285000 -10.742268 -10.742268 0.0012641471 0.00043025571 0.0022649071 0.0010972786 -10.742268 0 285100 -10.742268 -10.742268 0.00012151151 0.00010063773 9.6061459e-05 0.00016783533 -10.742268 0 285200 -10.742268 -10.742268 9.5639005e-05 5.3409578e-05 8.5224747e-05 0.00014828269 -10.742268 0 285300 -10.742268 -10.742268 1.1020748e-07 1.0604769e-07 3.3756767e-08 1.9081798e-07 -10.742268 0 285319 -10.742268 -10.742268 1.7287062e-09 2.1284097e-10 1.6757165e-09 3.2975612e-09 -10.742268 0 Loop time of 6.41294 on 1 procs for 1057 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7420347816 -10.7422683877 -10.7422683877 Force two-norm initial, final = 0.0592936 2.49756e-10 Force max component initial, final = 0.0530038 5.37632e-11 Final line search alpha, max atom move = 0.5 2.68816e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4338 | 5.4338 | 5.4338 | 0.0 | 84.73 Neigh | 0.093452 | 0.093452 | 0.093452 | 0.0 | 1.46 Comm | 0.21814 | 0.21814 | 0.21814 | 0.0 | 3.40 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.01 Modify | 0.0020764 | 0.0020764 | 0.0020764 | 0.0 | 0.03 Other | | 0.6651 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 285319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285319 -10.745924 -10.745924 -5.0799127 6.6840225 -5.823894 -16.099867 -10.745924 0 285400 -10.746071 -10.746071 0.28877076 -0.69037465 0.53379708 1.0228899 -10.746071 0 285500 -10.746075 -10.746075 0.024128813 0.12160939 -0.079812772 0.030589826 -10.746075 0 285600 -10.746075 -10.746075 -0.14517213 -0.27195617 -0.041893464 -0.12166676 -10.746075 0 285700 -10.746076 -10.746076 -0.019632535 -0.029503846 0.0036821283 -0.033075886 -10.746076 0 285800 -10.746076 -10.746076 -0.0083966428 -0.017563667 0.010190867 -0.017817129 -10.746076 0 285900 -10.746076 -10.746076 -0.00054213694 -0.0019265583 0.00088036982 -0.00058022237 -10.746076 0 286000 -10.746076 -10.746076 -0.00014689263 -0.00045991469 1.2561097e-05 6.675694e-06 -10.746076 0 286025 -10.746076 -10.746076 -3.5705687e-07 -4.1447876e-07 -5.1620731e-07 -1.4048454e-07 -10.746076 0 Loop time of 4.32227 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7459241557 -10.7460757948 -10.7460757948 Force two-norm initial, final = 0.0492255 4.8226e-08 Force max component initial, final = 0.0423006 9.71027e-09 Final line search alpha, max atom move = 0.5 4.85514e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5881 | 3.5881 | 3.5881 | 0.0 | 83.01 Neigh | 0.070907 | 0.070907 | 0.070907 | 0.0 | 1.64 Comm | 0.17676 | 0.17676 | 0.17676 | 0.0 | 4.09 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0013564 | 0.0013564 | 0.0013564 | 0.0 | 0.03 Other | | 0.4849 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 286025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286025 -10.748074 -10.748074 -2.6844367 6.2799888 -5.5668021 -8.766497 -10.748074 0 286100 -10.748121 -10.748121 -0.30282735 0.20243702 -0.51578119 -0.59513787 -10.748121 0 286200 -10.748123 -10.748123 0.2654096 0.036415456 0.24227004 0.51754331 -10.748123 0 286300 -10.748124 -10.748124 -0.028604333 -0.074177209 0.075680456 -0.087316246 -10.748124 0 286400 -10.748124 -10.748124 -0.0065251228 -0.077235893 0.054872195 0.0027883293 -10.748124 0 286500 -10.748124 -10.748124 0.022927686 0.044519197 -0.0026366377 0.026900497 -10.748124 0 286600 -10.748124 -10.748124 -4.9869018e-05 -1.2104267e-05 -4.3025187e-05 -9.4477601e-05 -10.748124 0 286667 -10.748124 -10.748124 -2.5760866e-06 -1.2315077e-05 -9.004987e-06 1.3591805e-05 -10.748124 0 Loop time of 3.86992 on 1 procs for 642 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.74807444 -10.7481242179 -10.7481242179 Force two-norm initial, final = 0.0323388 8.35995e-08 Force max component initial, final = 0.0230285 3.57056e-08 Final line search alpha, max atom move = 1 3.57056e-08 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4472 | 3.4472 | 3.4472 | 0.0 | 89.08 Neigh | 0.0021467 | 0.0021467 | 0.0021467 | 0.0 | 0.06 Comm | 0.084068 | 0.084068 | 0.084068 | 0.0 | 2.17 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.03 Other | | 0.335 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286667 -10.747771 -10.747771 0.6073596 5.2348487 -4.8278223 1.4150523 -10.747771 0 286700 -10.747778 -10.747778 -0.037791175 -0.031946084 -0.036370449 -0.045056992 -10.747778 0 286800 -10.747779 -10.747779 0.006505619 -0.0035523572 0.20328781 -0.1802186 -10.747779 0 286900 -10.747779 -10.747779 0.0049720897 0.010501816 -0.060472146 0.064886599 -10.747779 0 287000 -10.747779 -10.747779 -0.0014702145 -0.0016842677 0.0023208357 -0.0050472114 -10.747779 0 287100 -10.747779 -10.747779 0.001434607 0.0022667454 0.002008126 2.8949511e-05 -10.747779 0 287200 -10.747779 -10.747779 6.4338628e-07 -3.5273637e-07 -1.9446595e-07 2.4773611e-06 -10.747779 0 287244 -10.747779 -10.747779 8.4732129e-09 1.9091795e-08 2.3785388e-08 -1.7457544e-08 -10.747779 0 Loop time of 3.44694 on 1 procs for 577 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7477706211 -10.7477787782 -10.7477787782 Force two-norm initial, final = 0.0191824 1.36677e-10 Force max component initial, final = 0.0137499 6.24838e-11 Final line search alpha, max atom move = 1 6.24838e-11 Iterations, force evaluations = 577 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9021 | 2.9021 | 2.9021 | 0.0 | 84.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13465 | 0.13465 | 0.13465 | 0.0 | 3.91 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.03 Other | | 0.4088 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287244 -10.744726 -10.744726 4.3385242 3.6044891 -3.6848826 13.095966 -10.744726 0 287300 -10.74482 -10.74482 -0.052918807 -0.044325143 0.038904596 -0.15333587 -10.74482 0 287400 -10.744821 -10.744821 -0.018123044 -0.026264329 0.011458992 -0.039563795 -10.744821 0 287500 -10.744822 -10.744822 0.018466005 0.097058888 0.0089728328 -0.050633705 -10.744822 0 287600 -10.744822 -10.744822 -0.0015695707 -0.0041363319 0.0062765742 -0.0068489543 -10.744822 0 287700 -10.744822 -10.744822 -0.00066974028 -0.0010708478 -0.00040617498 -0.00053219803 -10.744822 0 287800 -10.744822 -10.744822 -1.3323777e-06 -3.3457253e-06 -6.7448337e-07 2.3075699e-08 -10.744822 0 287890 -10.744822 -10.744822 -1.0913752e-08 -1.2217744e-07 -2.683232e-07 3.5775939e-07 -10.744822 0 Loop time of 3.8875 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7447258561 -10.7448216378 -10.7448216378 Force two-norm initial, final = 0.0378265 1.51296e-09 Force max component initial, final = 0.0343986 9.39664e-10 Final line search alpha, max atom move = 1 9.39664e-10 Iterations, force evaluations = 646 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.416 | 3.416 | 3.416 | 0.0 | 87.87 Neigh | 0.0054014 | 0.0054014 | 0.0054014 | 0.0 | 0.14 Comm | 0.16624 | 0.16624 | 0.16624 | 0.0 | 4.28 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00125 | 0.00125 | 0.00125 | 0.0 | 0.03 Other | | 0.2984 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 287890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287890 -10.73927 -10.73927 7.8174635 1.6438605 -2.3606134 24.169143 -10.73927 0 287900 -10.739509 -10.739509 -1.0735637 -2.5674305 -0.085724164 -0.56753632 -10.739509 0 288000 -10.739569 -10.739569 -0.043497537 0.16103086 -0.18838309 -0.10314039 -10.739569 0 288100 -10.73957 -10.73957 -0.0011424618 -0.062199025 0.044845713 0.013925926 -10.73957 0 288200 -10.73957 -10.73957 -0.034255214 -0.0045901875 -0.055874919 -0.042300535 -10.73957 0 288300 -10.73957 -10.73957 -0.0037231471 -0.0084970846 -0.00026773882 -0.002404618 -10.73957 0 288391 -10.73957 -10.73957 0.0012191928 0.0013191927 0.0019860869 0.0003522987 -10.73957 0 Loop time of 3.06526 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 = -10.73927017 -10.7395697406 -10.7395697406 Force two-norm initial, final = 0.0655392 6.36083e-06 Force max component initial, final = 0.0634939 5.21919e-06 Final line search alpha, max atom move = 1 5.21919e-06 Iterations, force evaluations = 501 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5106 | 2.5106 | 2.5106 | 0.0 | 81.90 Neigh | 0.072068 | 0.072068 | 0.072068 | 0.0 | 2.35 Comm | 0.15331 | 0.15331 | 0.15331 | 0.0 | 5.00 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.03 Other | | 0.3281 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 288391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288391 -10.732209 -10.732209 10.425456 -0.27334397 -1.1212539 32.670966 -10.732209 0 288400 -10.732624 -10.732624 7.5268554 1.5873525 6.3526154 14.640598 -10.732624 0 288500 -10.732732 -10.732732 0.10608947 -0.062514936 0.249118 0.13166534 -10.732732 0 288600 -10.732733 -10.732733 0.098903831 0.055667211 -0.018712696 0.25975698 -10.732733 0 288700 -10.732733 -10.732733 0.029378931 -0.0043580899 0.017239868 0.075255016 -10.732733 0 288800 -10.732733 -10.732733 -0.043576549 0.0018780654 -0.042939337 -0.089668376 -10.732733 0 288900 -10.732733 -10.732733 -0.0023098672 -0.0013669724 -0.0020545917 -0.0035080375 -10.732733 0 289000 -10.732733 -10.732733 -0.00028560998 -0.0003172347 -9.7279334e-05 -0.0004423159 -10.732733 0 289098 -10.732733 -10.732733 -4.7896839e-07 -1.3093339e-06 7.7550791e-07 -9.0307915e-07 -10.732733 0 Loop time of 4.30745 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7322087781 -10.7327333366 -10.7327333366 Force two-norm initial, final = 0.0880199 6.86094e-08 Force max component initial, final = 0.0858529 1.54098e-08 Final line search alpha, max atom move = 0.5 7.70488e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6586 | 3.6586 | 3.6586 | 0.0 | 84.94 Neigh | 0.084189 | 0.084189 | 0.084189 | 0.0 | 1.95 Comm | 0.1032 | 0.1032 | 0.1032 | 0.0 | 2.40 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0013914 | 0.0013914 | 0.0013914 | 0.0 | 0.03 Other | | 0.4598 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 289098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289098 -10.724458 -10.724458 11.874373 -1.8290151 -0.15803083 37.610164 -10.724458 0 289100 -10.724495 -10.724495 0.5423616 2.7231073 2.8678593 -3.9638818 -10.724495 0 289200 -10.725131 -10.725131 1.5120502 2.0292644 1.0432874 1.4635987 -10.725131 0 289300 -10.725133 -10.725133 0.091464818 0.10945076 0.28917408 -0.12423039 -10.725133 0 289400 -10.725133 -10.725133 -0.036587004 0.040630905 0.041068539 -0.19146046 -10.725133 0 289500 -10.725133 -10.725133 -0.011191132 -0.013448609 -0.012819126 -0.0073056611 -10.725133 0 289600 -10.725133 -10.725133 8.4323918e-05 -0.0006198755 -0.00054308888 0.0014159361 -10.725133 0 289646 -10.725133 -10.725133 1.6448112e-05 3.0278262e-05 -6.2063779e-05 8.1129852e-05 -10.725133 0 Loop time of 3.39523 on 1 procs for 548 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7244575675 -10.7251326732 -10.7251326732 Force two-norm initial, final = 0.101356 3.90169e-07 Force max component initial, final = 0.0988702 2.13256e-07 Final line search alpha, max atom move = 1 2.13256e-07 Iterations, force evaluations = 548 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8128 | 2.8128 | 2.8128 | 0.0 | 82.85 Neigh | 0.088561 | 0.088561 | 0.088561 | 0.0 | 2.61 Comm | 0.12287 | 0.12287 | 0.12287 | 0.0 | 3.62 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.021498 | 0.021498 | 0.021498 | 0.0 | 0.63 Other | | 0.3493 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 289646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289646 -10.716755 -10.716755 12.234015 -2.8611922 0.48091743 39.08232 -10.716755 0 289700 -10.717451 -10.717451 -0.6462745 -0.48125066 -0.19821397 -1.2593589 -10.717451 0 289800 -10.717468 -10.717468 0.050294313 -0.077369094 -0.17871738 0.40696941 -10.717468 0 289900 -10.717469 -10.717469 0.40554091 0.36113751 0.40976981 0.4457154 -10.717469 0 290000 -10.717469 -10.717469 -0.0002124534 0.0012657481 0.0041629003 -0.0060660086 -10.717469 0 290100 -10.71747 -10.71747 -0.01066987 0.035271514 -0.088103181 0.020822058 -10.71747 0 290200 -10.71747 -10.71747 0.0027185041 0.0020548815 0.0055188679 0.00058176292 -10.71747 0 290300 -10.71747 -10.71747 -0.0047422517 0.0033198337 -0.010317977 -0.0072286117 -10.71747 0 290352 -10.71747 -10.71747 -3.2717858e-06 -3.8137047e-06 -3.4106724e-06 -2.5909804e-06 -10.71747 0 Loop time of 4.30716 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7167545586 -10.7174700439 -10.7174700439 Force two-norm initial, final = 0.10546 3.29931e-07 Force max component initial, final = 0.102787 6.05589e-08 Final line search alpha, max atom move = 0.5 3.02794e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6367 | 3.6367 | 3.6367 | 0.0 | 84.43 Neigh | 0.052865 | 0.052865 | 0.052865 | 0.0 | 1.23 Comm | 0.10743 | 0.10743 | 0.10743 | 0.0 | 2.49 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0013812 | 0.0013812 | 0.0013812 | 0.0 | 0.03 Other | | 0.5085 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 22 Dangerous builds = 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 : 290352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290352 -10.709579 -10.709579 11.65298 -3.6370225 0.83171851 37.764243 -10.709579 0 290400 -10.710224 -10.710224 -0.0044193291 -0.48296419 0.11324442 0.35646178 -10.710224 0 290500 -10.710242 -10.710242 -0.12775355 -0.32556261 -0.14531115 0.087613121 -10.710242 0 290600 -10.710243 -10.710243 0.022207478 -0.12854074 0.1657746 0.029388565 -10.710243 0 290700 -10.710243 -10.710243 0.015412636 0.041095702 0.01558599 -0.010443784 -10.710243 0 290800 -10.710243 -10.710243 0.0024194242 0.011689558 -0.014859882 0.010428597 -10.710243 0 290900 -10.710243 -10.710243 0.0015445033 -0.0074336963 0.021557974 -0.0094907674 -10.710243 0 291000 -10.710243 -10.710243 0.00074205738 0.0030809725 -0.0076866365 0.0068318361 -10.710243 0 291100 -10.710243 -10.710243 0.008753536 0.0076175807 0.0070055921 0.011637435 -10.710243 0 291200 -10.710243 -10.710243 0.00071235429 0.00057642871 0.00061852665 0.00094210752 -10.710243 0 291280 -10.710243 -10.710243 -1.152449e-05 -2.5468082e-05 -2.374544e-05 1.4640053e-05 -10.710243 0 Loop time of 5.65549 on 1 procs for 928 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7095786628 -10.7102430976 -10.7102430976 Force two-norm initial, final = 0.102095 1.04901e-07 Force max component initial, final = 0.0993691 6.70555e-08 Final line search alpha, max atom move = 1 6.70555e-08 Iterations, force evaluations = 928 1853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8017 | 4.8017 | 4.8017 | 0.0 | 84.90 Neigh | 0.1132 | 0.1132 | 0.1132 | 0.0 | 2.00 Comm | 0.17266 | 0.17266 | 0.17266 | 0.0 | 3.05 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.01 Modify | 0.0018148 | 0.0018148 | 0.0018148 | 0.0 | 0.03 Other | | 0.5658 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291280 -10.703228 -10.703228 10.365466 -3.9508627 0.59703135 34.450229 -10.703228 0 291300 -10.703728 -10.703728 -0.46305288 -0.21927755 -0.23895439 -0.9309267 -10.703728 0 291400 -10.703778 -10.703778 0.13887186 -0.30422896 0.14044647 0.58039807 -10.703778 0 291500 -10.703781 -10.703781 0.023359801 -0.017212411 -0.10210539 0.1893972 -10.703781 0 291600 -10.703781 -10.703781 -0.057561651 -0.051830974 -0.11297255 -0.0078814313 -10.703781 0 291700 -10.703782 -10.703782 -0.052375541 -0.030742246 -0.080344945 -0.046039431 -10.703782 0 291800 -10.703782 -10.703782 0.00080201449 -0.001115111 0.0049134107 -0.0013922562 -10.703782 0 291900 -10.703782 -10.703782 7.1092692e-05 0.00013471533 -1.1637056e-05 9.0199803e-05 -10.703782 0 291905 -10.703782 -10.703782 1.0417698e-05 0.00018067187 0.00012059534 -0.00027001411 -10.703782 0 Loop time of 3.91126 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7032277634 -10.7037817397 -10.7037817397 Force two-norm initial, final = 0.0932935 9.26553e-07 Force max component initial, final = 0.0906938 7.10814e-07 Final line search alpha, max atom move = 1 7.10814e-07 Iterations, force evaluations = 625 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1909 | 3.1909 | 3.1909 | 0.0 | 81.58 Neigh | 0.17797 | 0.17797 | 0.17797 | 0.0 | 4.55 Comm | 0.085512 | 0.085512 | 0.085512 | 0.0 | 2.19 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.03 Other | | 0.4553 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291905 -10.697798 -10.697798 9.0845402 -3.5852137 0.91899897 29.919835 -10.697798 0 292000 -10.698196 -10.698196 0.95004433 0.66472628 0.73462894 1.4507778 -10.698196 0 292100 -10.698223 -10.698223 -0.062137061 -0.086484985 -0.05619465 -0.043731548 -10.698223 0 292200 -10.698223 -10.698223 0.029300121 0.041807963 0.0064252093 0.039667191 -10.698223 0 292300 -10.698223 -10.698223 0.028486659 0.069003368 0.023365465 -0.006908856 -10.698223 0 292400 -10.698223 -10.698223 -0.0046292726 -0.0085670378 0.011314659 -0.016635439 -10.698223 0 292500 -10.698223 -10.698223 -0.0010203388 -0.0014764784 -0.0008383666 -0.00074617146 -10.698223 0 292600 -10.698223 -10.698223 3.7738604e-05 7.406839e-05 -5.884195e-05 9.7989371e-05 -10.698223 0 292611 -10.698223 -10.698223 -8.7627374e-08 7.0128851e-07 1.7435509e-06 -2.7077215e-06 -10.698223 0 Loop time of 4.2791 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6977984053 -10.6982232744 -10.6982232744 Force two-norm initial, final = 0.0811265 1.19617e-07 Force max component initial, final = 0.0788035 2.21728e-08 Final line search alpha, max atom move = 0.5 1.10864e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5996 | 3.5996 | 3.5996 | 0.0 | 84.12 Neigh | 0.069887 | 0.069887 | 0.069887 | 0.0 | 1.63 Comm | 0.082674 | 0.082674 | 0.082674 | 0.0 | 1.93 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.021747 | 0.021747 | 0.021747 | 0.0 | 0.51 Other | | 0.505 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 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 : 292611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292611 -10.69331 -10.69331 7.7714636 -2.969309 0.8494797 25.43422 -10.69331 0 292700 -10.693611 -10.693611 -0.0058811797 0.58180152 -0.36196288 -0.23748219 -10.693611 0 292800 -10.693614 -10.693614 0.058189051 0.17799023 -0.10203182 0.098608747 -10.693614 0 292900 -10.693614 -10.693614 -0.050104814 0.032180013 -0.10210914 -0.080385317 -10.693614 0 293000 -10.693614 -10.693614 -0.010412274 -0.0014568842 0.011740205 -0.041520143 -10.693614 0 293100 -10.693615 -10.693615 -0.002552829 -0.005478381 -0.0030662077 0.00088610187 -10.693615 0 293200 -10.693615 -10.693615 0.0032507579 0.003466285 0.0030666859 0.0032193027 -10.693615 0 293300 -10.693615 -10.693615 -0.0010806247 -1.8674234e-05 -0.0010007143 -0.0022224855 -10.693615 0 293339 -10.693615 -10.693615 3.5374699e-07 1.0040543e-05 2.7541381e-06 -1.173344e-05 -10.693615 0 Loop time of 4.4069 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6933099702 -10.6936145154 -10.6936145154 Force two-norm initial, final = 0.0689201 2.25787e-07 Force max component initial, final = 0.0670173 4.69791e-08 Final line search alpha, max atom move = 0.5 2.34896e-08 Iterations, force evaluations = 728 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6936 | 3.6936 | 3.6936 | 0.0 | 83.81 Neigh | 0.047393 | 0.047393 | 0.047393 | 0.0 | 1.08 Comm | 0.14074 | 0.14074 | 0.14074 | 0.0 | 3.19 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0014586 | 0.0014586 | 0.0014586 | 0.0 | 0.03 Other | | 0.5234 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 293339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293339 -10.689773 -10.689773 6.2814458 -2.296777 0.80117854 20.339936 -10.689773 0 293400 -10.689965 -10.689965 -0.92774455 -0.92482781 0.39497971 -2.2533855 -10.689965 0 293500 -10.68997 -10.68997 0.37803643 0.36460209 0.42424851 0.34525869 -10.68997 0 293600 -10.689971 -10.689971 -0.014227728 0.014769819 -0.057282982 -0.00017002178 -10.689971 0 293700 -10.689971 -10.689971 0.00036330214 0.0006247198 0.002598134 -0.0021329474 -10.689971 0 293800 -10.689971 -10.689971 0.00041121223 0.0003331161 -0.00027805215 0.0011785727 -10.689971 0 293900 -10.689971 -10.689971 -0.00013511402 -0.0002333031 0.00021177584 -0.0003838148 -10.689971 0 293927 -10.689971 -10.689971 2.0692353e-05 8.300241e-05 6.0735973e-05 -8.1661323e-05 -10.689971 0 Loop time of 3.56349 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6897734385 -10.6899711344 -10.6899711344 Force two-norm initial, final = 0.0551105 3.58096e-07 Force max component initial, final = 0.0536138 2.18858e-07 Final line search alpha, max atom move = 1 2.18858e-07 Iterations, force evaluations = 588 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0269 | 3.0269 | 3.0269 | 0.0 | 84.94 Neigh | 0.046211 | 0.046211 | 0.046211 | 0.0 | 1.30 Comm | 0.12322 | 0.12322 | 0.12322 | 0.0 | 3.46 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.03 Other | | 0.3658 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 293927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293927 -10.687163 -10.687163 4.6865063 -1.7236738 0.61760422 15.165588 -10.687163 0 294000 -10.687271 -10.687271 0.15377687 -0.37518714 0.52136922 0.31514854 -10.687271 0 294100 -10.687273 -10.687273 0.069202319 0.23080885 0.10330495 -0.12650684 -10.687273 0 294200 -10.687274 -10.687274 0.069349336 0.058958015 -0.091080831 0.24017082 -10.687274 0 294300 -10.687275 -10.687275 0.11915498 0.04733938 0.12640331 0.18372224 -10.687275 0 294400 -10.687275 -10.687275 0.0099155769 0.0028168488 0.022165287 0.004764595 -10.687275 0 294500 -10.687275 -10.687275 0.00034374466 -0.00054752808 0.00087173734 0.00070702472 -10.687275 0 294558 -10.687275 -10.687275 0.00011149212 0.00015722207 9.4604507e-05 8.2649771e-05 -10.687275 0 Loop time of 3.78547 on 1 procs for 631 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6871633439 -10.6872754394 -10.6872754394 Force two-norm initial, final = 0.0411035 1.10512e-06 Force max component initial, final = 0.0399869 4.14649e-07 Final line search alpha, max atom move = 1 4.14649e-07 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1741 | 3.1741 | 3.1741 | 0.0 | 83.85 Neigh | 0.021837 | 0.021837 | 0.021837 | 0.0 | 0.58 Comm | 0.12466 | 0.12466 | 0.12466 | 0.0 | 3.29 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.017562 | 0.017562 | 0.017562 | 0.0 | 0.46 Other | | 0.4471 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 294558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294558 -10.68543 -10.68543 2.8459432 -1.6802162 0.27560744 9.9424384 -10.68543 0 294600 -10.685476 -10.685476 0.033839331 -0.51579668 0.79899923 -0.18168456 -10.685476 0 294700 -10.685479 -10.685479 -0.24858377 -0.14516058 -0.28363881 -0.31695192 -10.685479 0 294800 -10.685479 -10.685479 0.060843879 0.047331938 0.11262582 0.022573878 -10.685479 0 294900 -10.685479 -10.685479 0.008071591 -0.010683013 0.020408724 0.014489062 -10.685479 0 295000 -10.685479 -10.685479 0.00074739313 0.00035525742 -0.0020401858 0.0039271078 -10.685479 0 295100 -10.685479 -10.685479 0.00027343357 5.8507741e-05 -0.00045530179 0.0012170948 -10.685479 0 295200 -10.685479 -10.685479 1.708607e-05 8.1213072e-06 1.460498e-05 2.8531923e-05 -10.685479 0 295264 -10.685479 -10.685479 -1.2180883e-08 -2.7820724e-08 -1.6772433e-09 -7.0446812e-09 -10.685479 0 Loop time of 4.22877 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6854298978 -10.6854794374 -10.6854794374 Force two-norm initial, final = 0.0271403 7.21371e-09 Force max component initial, final = 0.0262211 2.02672e-09 Final line search alpha, max atom move = 0.5 1.01336e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.563 | 3.563 | 3.563 | 0.0 | 84.26 Neigh | 0.024687 | 0.024687 | 0.024687 | 0.0 | 0.58 Comm | 0.22083 | 0.22083 | 0.22083 | 0.0 | 5.22 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.001353 | 0.001353 | 0.001353 | 0.0 | 0.03 Other | | 0.4187 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 295264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295264 -10.684557 -10.684557 1.4357301 -0.87730841 0.1461086 5.03839 -10.684557 0 295300 -10.68457 -10.68457 0.071284609 -0.1283758 -0.061536367 0.40376599 -10.68457 0 295400 -10.68457 -10.68457 0.014706118 -0.015330159 0.12647684 -0.067028331 -10.68457 0 295500 -10.68457 -10.68457 0.0078582974 0.00063953634 -0.017110381 0.040045737 -10.68457 0 295600 -10.68457 -10.68457 -0.013547305 0.019569785 -0.028819983 -0.031391718 -10.68457 0 295700 -10.68457 -10.68457 0.005471508 -0.00036276859 -0.010465365 0.027242658 -10.68457 0 295800 -10.68457 -10.68457 0.00046317476 0.00067276431 0.00074255339 -2.5793408e-05 -10.68457 0 295815 -10.68457 -10.68457 -5.5525605e-05 -5.1037283e-05 -2.8883445e-05 -8.6656087e-05 -10.68457 0 Loop time of 3.32286 on 1 procs for 551 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6845570428 -10.6845704952 -10.6845704952 Force two-norm initial, final = 0.0137779 3.54543e-07 Force max component initial, final = 0.0132897 2.28572e-07 Final line search alpha, max atom move = 1 2.28572e-07 Iterations, force evaluations = 551 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.808 | 2.808 | 2.808 | 0.0 | 84.51 Neigh | 0.0021429 | 0.0021429 | 0.0021429 | 0.0 | 0.06 Comm | 0.17858 | 0.17858 | 0.17858 | 0.0 | 5.37 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.021512 | 0.021512 | 0.021512 | 0.0 | 0.65 Other | | 0.3124 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 295815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295815 -10.684528 -10.684528 0.27428525 -0.0026779997 0.1913663 0.63416747 -10.684528 0 295900 -10.684529 -10.684529 0.001780804 0.0035900161 0.0069967594 -0.0052443636 -10.684529 0 296000 -10.684529 -10.684529 -0.00074850586 -0.0012895101 -0.00037538536 -0.00058062207 -10.684529 0 296100 -10.684529 -10.684529 9.0256157e-07 1.1083082e-05 -4.760791e-05 3.9232512e-05 -10.684529 0 296101 -10.684529 -10.684529 -0.00022487242 -0.00045974404 -0.00013993761 -7.4935614e-05 -10.684529 0 Loop time of 1.7026 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 = -10.6845279107 -10.6845286932 -10.6845286932 Force two-norm initial, final = 0.00188042 1.2868e-06 Force max component initial, final = 0.00167286 1.21277e-06 Final line search alpha, max atom move = 1 1.21277e-06 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.424 | 1.424 | 1.424 | 0.0 | 83.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010061 | 0.010061 | 0.010061 | 0.0 | 0.59 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.021006 | 0.021006 | 0.021006 | 0.0 | 1.23 Other | | 0.2475 | | | 14.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296101 -10.685343 -10.685343 -1.1599554 0.60501705 0.024438546 -4.1093219 -10.685343 0 296200 -10.685352 -10.685352 -0.13518164 0.12465233 -0.34002377 -0.19017348 -10.685352 0 296300 -10.685353 -10.685353 0.10375365 0.21093766 -0.027627598 0.1279509 -10.685353 0 296400 -10.685353 -10.685353 0.048307244 0.047646648 0.014889122 0.082385962 -10.685353 0 296500 -10.685353 -10.685353 -0.0012775144 0.01065679 -0.00068695199 -0.013802382 -10.685353 0 296600 -10.685353 -10.685353 0.013546979 -0.019002723 0.00023116521 0.059412495 -10.685353 0 296700 -10.685353 -10.685353 0.00057822003 0.001015342 0.00068449378 3.4824273e-05 -10.685353 0 296800 -10.685353 -10.685353 5.228258e-05 3.0352266e-05 5.6376965e-05 7.0118509e-05 -10.685353 0 296807 -10.685353 -10.685353 -1.4260168e-07 4.5737411e-07 -8.7387055e-07 -1.1308612e-08 -10.685353 0 Loop time of 4.19917 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6853425802 -10.6853531898 -10.6853531898 Force two-norm initial, final = 0.0112272 1.05211e-07 Force max component initial, final = 0.0108401 2.46252e-08 Final line search alpha, max atom move = 0.5 1.23126e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4262 | 3.4262 | 3.4262 | 0.0 | 81.59 Neigh | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.03 Comm | 0.18404 | 0.18404 | 0.18404 | 0.0 | 4.38 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.01767 | 0.01767 | 0.01767 | 0.0 | 0.42 Other | | 0.5699 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296807 -10.68702 -10.68702 -2.5791926 1.5103222 -0.22330565 -9.0245945 -10.68702 0 296900 -10.687063 -10.687063 -0.0018700785 0.016020332 -0.012026999 -0.009603569 -10.687063 0 297000 -10.687063 -10.687063 -0.0032493608 -0.008285244 -0.00066924272 -0.00079359563 -10.687063 0 297100 -10.687063 -10.687063 -0.0063990444 -0.011475236 -0.0084243641 0.0007024668 -10.687063 0 297200 -10.687063 -10.687063 0.0045571661 0.00044632508 0.009196881 0.0040282922 -10.687063 0 297264 -10.687063 -10.687063 8.8831481e-05 1.4692873e-05 0.00016401988 8.7781694e-05 -10.687063 0 Loop time of 2.73706 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 = -10.6870200214 -10.687063191 -10.687063191 Force two-norm initial, final = 0.0246239 5.16819e-07 Force max component initial, final = 0.0238046 4.32591e-07 Final line search alpha, max atom move = 1 4.32591e-07 Iterations, force evaluations = 457 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5114 | 2.5114 | 2.5114 | 0.0 | 91.76 Neigh | 0.0032609 | 0.0032609 | 0.0032609 | 0.0 | 0.12 Comm | 0.053154 | 0.053154 | 0.053154 | 0.0 | 1.94 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.03 Other | | 0.1682 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297264 -10.68957 -10.68957 -4.2610691 1.4623204 -0.54445966 -13.701068 -10.68957 0 297300 -10.689664 -10.689664 -1.0952651 -0.65528094 -1.7521948 -0.87831937 -10.689664 0 297400 -10.689671 -10.689671 -0.16531627 -0.18181426 -0.010004064 -0.30413048 -10.689671 0 297500 -10.689672 -10.689672 -0.090691291 -0.031848609 -0.0095411515 -0.23068411 -10.689672 0 297600 -10.689673 -10.689673 -0.10169759 -0.056129773 0.013560071 -0.26252308 -10.689673 0 297700 -10.689673 -10.689673 -0.076155713 -0.081666761 -0.088478768 -0.058321611 -10.689673 0 297800 -10.689673 -10.689673 -0.020643638 -0.018453833 -0.044214218 0.00073713607 -10.689673 0 297900 -10.689673 -10.689673 -0.017137691 -0.015180526 -0.027988361 -0.0082441869 -10.689673 0 298000 -10.689673 -10.689673 -0.021589555 -0.0084986101 -0.022778936 -0.033491119 -10.689673 0 298100 -10.689673 -10.689673 -0.0018899078 -0.0051367059 0.0003096269 -0.00084264446 -10.689673 0 298200 -10.689673 -10.689673 1.3430749e-05 8.7204037e-05 -0.0001133954 6.6483607e-05 -10.689673 0 298300 -10.689673 -10.689673 4.4132126e-06 1.5946951e-06 6.7789e-06 4.8660426e-06 -10.689673 0 298327 -10.689673 -10.689673 3.1598346e-07 6.069851e-07 4.5873068e-07 -1.1776539e-07 -10.689673 0 Loop time of 6.35134 on 1 procs for 1063 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6895702975 -10.6896731548 -10.6896731548 Force two-norm initial, final = 0.037103 3.82359e-09 Force max component initial, final = 0.036135 1.60045e-09 Final line search alpha, max atom move = 0.5 8.00227e-10 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4771 | 5.4771 | 5.4771 | 0.0 | 86.24 Neigh | 0.046401 | 0.046401 | 0.046401 | 0.0 | 0.73 Comm | 0.20916 | 0.20916 | 0.20916 | 0.0 | 3.29 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.01 Modify | 0.018407 | 0.018407 | 0.018407 | 0.0 | 0.29 Other | | 0.5999 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 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 : 298327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298327 -10.693048 -10.693048 -5.6436522 1.9251279 -0.70217534 -18.153909 -10.693048 0 298400 -10.693225 -10.693225 -0.15868626 -0.091658021 -0.41664948 0.032248728 -10.693225 0 298500 -10.693228 -10.693228 0.03302548 0.084171821 0.0025961982 0.012308422 -10.693228 0 298600 -10.693228 -10.693228 -0.00024024581 0.038110288 0.09081555 -0.12964658 -10.693228 0 298700 -10.693228 -10.693228 0.023163839 0.021313947 0.024856823 0.023320748 -10.693228 0 298800 -10.693228 -10.693228 -0.00060532685 -0.0008588013 -0.00035089751 -0.00060628175 -10.693228 0 298900 -10.693228 -10.693228 -1.9244752e-05 4.5022267e-05 -5.1779639e-05 -5.0976884e-05 -10.693228 0 299000 -10.693228 -10.693228 2.6845052e-06 4.7138907e-06 1.0933857e-06 2.2462393e-06 -10.693228 0 299037 -10.693228 -10.693228 -2.036802e-09 4.9130495e-08 4.3147272e-08 -9.8388174e-08 -10.693228 0 Loop time of 4.25974 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.6930480701 -10.6932281355 -10.6932281355 Force two-norm initial, final = 0.0491487 7.43697e-10 Force max component initial, final = 0.0478677 2.59425e-10 Final line search alpha, max atom move = 0.5 1.29713e-10 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7014 | 3.7014 | 3.7014 | 0.0 | 86.89 Neigh | 0.070901 | 0.070901 | 0.070901 | 0.0 | 1.66 Comm | 0.10745 | 0.10745 | 0.10745 | 0.0 | 2.52 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0013814 | 0.0013814 | 0.0013814 | 0.0 | 0.03 Other | | 0.3784 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 18 Dangerous builds = 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 : 299037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299037 -10.697466 -10.697466 -6.8686066 2.4965127 -0.73867072 -22.363662 -10.697466 0 299100 -10.697733 -10.697733 -0.19353304 -0.095840989 -0.35324864 -0.13150947 -10.697733 0 299200 -10.697739 -10.697739 0.020878723 0.026250671 0.012240664 0.024144834 -10.697739 0 299300 -10.697739 -10.697739 0.033256193 0.048669106 0.019193339 0.031906134 -10.697739 0 299373 -10.697739 -10.697739 -0.00050274931 -0.00060256597 -0.00021711514 -0.00068856682 -10.697739 0 Loop time of 2.07694 on 1 procs for 336 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6974655944 -10.6977386588 -10.6977386588 Force two-norm initial, final = 0.0605647 2.9816e-06 Force max component initial, final = 0.05895 1.81504e-06 Final line search alpha, max atom move = 1 1.81504e-06 Iterations, force evaluations = 336 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5218 | 1.5218 | 1.5218 | 0.0 | 73.27 Neigh | 0.089049 | 0.089049 | 0.089049 | 0.0 | 4.29 Comm | 0.090437 | 0.090437 | 0.090437 | 0.0 | 4.35 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.03 Other | | 0.3749 | | | 18.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 299373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299373 -10.702811 -10.702811 -7.9945212 2.883162 -0.63613818 -26.230587 -10.702811 0 299400 -10.703156 -10.703156 0.016261246 1.9585931 -0.049490465 -1.8603189 -10.703156 0 299500 -10.703185 -10.703185 -0.15184191 0.46529223 -0.076854158 -0.84396382 -10.703185 0 299600 -10.703191 -10.703191 0.0041975127 -0.24570479 -0.084777012 0.34307434 -10.703191 0 299700 -10.703193 -10.703193 -0.073532226 0.16562807 -0.038739336 -0.34748541 -10.703193 0 299800 -10.703195 -10.703195 0.0011753476 -0.12240408 -0.011711781 0.1376419 -10.703195 0 299900 -10.703195 -10.703195 0.009529573 0.027476862 0.018358376 -0.017246518 -10.703195 0 300000 -10.703195 -10.703195 -0.0034007562 -0.0027768672 -0.0061822014 -0.0012432001 -10.703195 0 300100 -10.703195 -10.703195 0.0073283471 0.00078969011 0.013313125 0.0078822266 -10.703195 0 300200 -10.703195 -10.703195 2.4911017e-05 -0.00065273839 0.00061317023 0.00011430121 -10.703195 0 300300 -10.703195 -10.703195 -0.00015598791 -0.00028085153 2.268003e-05 -0.00020979223 -10.703195 0 300400 -10.703195 -10.703195 -1.0926233e-06 -6.1290698e-05 9.2920381e-05 -3.4907553e-05 -10.703195 0 300430 -10.703195 -10.703195 -1.5085448e-08 1.3575959e-07 -1.1881794e-07 -6.2197992e-08 -10.703195 0 Loop time of 6.31304 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7028113887 -10.703194849 -10.703194849 Force two-norm initial, final = 0.0710069 4.98666e-08 Force max component initial, final = 0.0691179 1.2026e-08 Final line search alpha, max atom move = 0.5 6.01301e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3715 | 5.3715 | 5.3715 | 0.0 | 85.09 Neigh | 0.066438 | 0.066438 | 0.066438 | 0.0 | 1.05 Comm | 0.28641 | 0.28641 | 0.28641 | 0.0 | 4.54 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.01 Modify | 0.0020585 | 0.0020585 | 0.0020585 | 0.0 | 0.03 Other | | 0.5863 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 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 : 300430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300430 -10.709062 -10.709062 -8.8910454 3.3438503 -0.48301192 -29.533975 -10.709062 0 300500 -10.70954 -10.70954 -1.3520471 -1.8041894 -1.2863848 -0.96556709 -10.70954 0 300600 -10.709549 -10.709549 0.13466201 0.074510367 0.078557204 0.25091845 -10.709549 0 300700 -10.709549 -10.709549 0.074692056 0.094871917 -0.02654338 0.15574763 -10.709549 0 300800 -10.709549 -10.709549 0.00011645279 -0.0031794717 -0.0019323978 0.0054612279 -10.709549 0 300900 -10.709549 -10.709549 0.0075535943 0.0059760715 0.0076407315 0.00904398 -10.709549 0 301000 -10.709549 -10.709549 0.00037117093 0.0004281298 0.00040025614 0.00028512685 -10.709549 0 301100 -10.709549 -10.709549 2.6891145e-06 1.6465395e-05 1.7672128e-05 -2.607018e-05 -10.709549 0 301141 -10.709549 -10.709549 -4.1813402e-07 -3.1010758e-06 -1.4889496e-06 3.3356233e-06 -10.709549 0 Loop time of 4.26224 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7090617414 -10.7095492341 -10.7095492341 Force two-norm initial, final = 0.0799669 3.22091e-08 Force max component initial, final = 0.0777894 8.78601e-09 Final line search alpha, max atom move = 0.5 4.39301e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9699 | 3.9699 | 3.9699 | 0.0 | 93.14 Neigh | 0.094228 | 0.094228 | 0.094228 | 0.0 | 2.21 Comm | 0.042247 | 0.042247 | 0.042247 | 0.0 | 0.99 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0013642 | 0.0013642 | 0.0013642 | 0.0 | 0.03 Other | | 0.1542 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 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 : 301141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301141 -10.716081 -10.716081 -9.9394789 3.0549028 -0.7300292 -32.14331 -10.716081 0 301200 -10.716651 -10.716651 -1.1250994 2.2958286 -5.1527401 -0.51838672 -10.716651 0 301300 -10.716665 -10.716665 -0.085320808 0.30438011 -0.25191391 -0.30842863 -10.716665 0 301400 -10.716666 -10.716666 0.06402942 0.14602252 0.12087931 -0.074813574 -10.716666 0 301500 -10.716667 -10.716667 0.037747802 0.041308832 0.033084961 0.038849614 -10.716667 0 301600 -10.716667 -10.716667 0.0016578903 0.0046422167 0.014978952 -0.014647498 -10.716667 0 301700 -10.716667 -10.716667 0.0063196419 -0.0080077746 0.022836815 0.0041298857 -10.716667 0 301800 -10.716667 -10.716667 0.00039817136 -0.0012383411 0.0016277663 0.00080508891 -10.716667 0 301900 -10.716667 -10.716667 0.00076301124 0.00094717295 0.00086877887 0.00047308189 -10.716667 0 302000 -10.716667 -10.716667 0.00019623384 0.00029374813 0.00015788798 0.00013706539 -10.716667 0 302034 -10.716667 -10.716667 0.0001021688 2.0995429e-05 5.4074346e-05 0.00023143663 -10.716667 0 Loop time of 5.40589 on 1 procs for 893 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7160813805 -10.7166672684 -10.7166672684 Force two-norm initial, final = 0.0868925 6.43355e-07 Force max component initial, final = 0.0846241 6.09336e-07 Final line search alpha, max atom move = 1 6.09336e-07 Iterations, force evaluations = 893 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6388 | 4.6388 | 4.6388 | 0.0 | 85.81 Neigh | 0.09683 | 0.09683 | 0.09683 | 0.0 | 1.79 Comm | 0.13491 | 0.13491 | 0.13491 | 0.0 | 2.50 Output | 0.020668 | 0.020668 | 0.020668 | 0.0 | 0.38 Modify | 0.0017962 | 0.0017962 | 0.0017962 | 0.0 | 0.03 Other | | 0.5129 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 29 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302034 -10.723614 -10.723614 -10.465027 2.4115555 -0.45207836 -33.354558 -10.723614 0 302100 -10.724229 -10.724229 0.88380819 0.70475142 0.93005043 1.0166227 -10.724229 0 302200 -10.724252 -10.724252 0.26942762 0.13501315 0.2806626 0.3926071 -10.724252 0 302300 -10.724252 -10.724252 0.0036409095 0.095290338 -0.024577546 -0.059790064 -10.724252 0 302400 -10.724252 -10.724252 -0.00042120436 0.0023876573 0.0014292056 -0.005080476 -10.724252 0 302500 -10.724252 -10.724252 -0.00018252124 2.8963034e-05 -0.0003834112 -0.00019311557 -10.724252 0 302585 -10.724252 -10.724252 3.0202303e-05 0.00013109232 -7.0481448e-05 2.9996041e-05 -10.724252 0 Loop time of 3.37637 on 1 procs for 551 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7236136302 -10.7242521954 -10.7242521954 Force two-norm initial, final = 0.0899995 4.0636e-07 Force max component initial, final = 0.0877705 3.44746e-07 Final line search alpha, max atom move = 1 3.44746e-07 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8796 | 2.8796 | 2.8796 | 0.0 | 85.29 Neigh | 0.11686 | 0.11686 | 0.11686 | 0.0 | 3.46 Comm | 0.13938 | 0.13938 | 0.13938 | 0.0 | 4.13 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.03 Other | | 0.2393 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 302585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302585 -10.73122 -10.73122 -10.49532 1.5520703 -0.11450883 -32.923521 -10.73122 0 302600 -10.731722 -10.731722 1.6371419 0.74653087 0.1870938 3.977801 -10.731722 0 302700 -10.731815 -10.731815 -0.7847751 -0.3878979 -1.4841136 -0.48231382 -10.731815 0 302800 -10.731829 -10.731829 -0.25136693 -0.68462682 0.35184213 -0.4213161 -10.731829 0 302900 -10.731833 -10.731833 -0.048707706 0.5700443 0.00027116708 -0.71643859 -10.731833 0 303000 -10.731841 -10.731841 -0.045320562 -0.055571161 -0.14666496 0.066274439 -10.731841 0 303100 -10.731841 -10.731841 6.7861778e-05 3.7997995e-05 0.000391986 -0.00022639866 -10.731841 0 303160 -10.731841 -10.731841 0.0004149634 0.00019674203 0.00069718347 0.00035096469 -10.731841 0 Loop time of 3.56383 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7312195168 -10.731840587 -10.731840587 Force two-norm initial, final = 0.0886833 2.13951e-06 Force max component initial, final = 0.086594 1.83295e-06 Final line search alpha, max atom move = 1 1.83295e-06 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9617 | 2.9617 | 2.9617 | 0.0 | 83.10 Neigh | 0.095371 | 0.095371 | 0.095371 | 0.0 | 2.68 Comm | 0.14082 | 0.14082 | 0.14082 | 0.0 | 3.95 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.03 Other | | 0.3646 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 303160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303160 -10.738256 -10.738256 -9.5162398 0.31257731 0.6818969 -29.543194 -10.738256 0 303200 -10.738734 -10.738734 -0.47774698 0.049517336 -0.7374489 -0.74530938 -10.738734 0 303300 -10.738756 -10.738756 0.39994418 0.55616656 0.4790509 0.16461508 -10.738756 0 303400 -10.738757 -10.738757 -0.021626629 -0.11615896 -0.090679512 0.14195858 -10.738757 0 303500 -10.738757 -10.738757 -0.07309979 -0.014897712 0.028961262 -0.23336292 -10.738757 0 303600 -10.738758 -10.738758 0.002422732 -0.041661837 -0.00075701357 0.049687047 -10.738758 0 303700 -10.738758 -10.738758 -0.0076794453 -0.018002003 -0.0055470606 0.00051072783 -10.738758 0 303800 -10.738758 -10.738758 -0.0014011689 -0.0023407246 -0.0010499687 -0.00081281331 -10.738758 0 303866 -10.738758 -10.738758 -8.1085314e-08 1.8257102e-06 -7.2223252e-07 -1.3467337e-06 -10.738758 0 Loop time of 4.27114 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.738256231 -10.7387577325 -10.7387577325 Force two-norm initial, final = 0.0795303 1.64642e-07 Force max component initial, final = 0.077667 3.40619e-08 Final line search alpha, max atom move = 0.5 1.70309e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4456 | 3.4456 | 3.4456 | 0.0 | 80.67 Neigh | 0.092616 | 0.092616 | 0.092616 | 0.0 | 2.17 Comm | 0.12845 | 0.12845 | 0.12845 | 0.0 | 3.01 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.03 Other | | 0.6028 | | | 14.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 303866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303866 -10.743874 -10.743874 -7.3372 -1.2711596 1.9731294 -22.71357 -10.743874 0 303900 -10.744128 -10.744128 -0.27080632 0.85378812 -0.013918417 -1.6522887 -10.744128 0 304000 -10.744172 -10.744172 -0.057135332 -0.1254756 0.016804059 -0.062734456 -10.744172 0 304100 -10.744173 -10.744173 -0.046059364 0.012541313 -0.14472444 -0.0059949666 -10.744173 0 304200 -10.744174 -10.744174 0.088559637 -0.015154819 0.1378506 0.14298313 -10.744174 0 304300 -10.744174 -10.744174 -0.0010872343 -0.012233789 0.012945025 -0.0039729395 -10.744174 0 304400 -10.744174 -10.744174 -0.0010258791 -0.0026374453 -0.0027612198 0.0023210277 -10.744174 0 304500 -10.744174 -10.744174 -0.00028608829 -0.00018859881 -0.00063190156 -3.7764518e-05 -10.744174 0 304572 -10.744174 -10.744174 -3.2092752e-08 -1.9399736e-06 2.5308495e-06 -6.8715421e-07 -10.744174 0 Loop time of 4.31828 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7438737801 -10.7441738966 -10.7441738966 Force two-norm initial, final = 0.0614854 1.03958e-07 Force max component initial, final = 0.0596886 2.42617e-08 Final line search alpha, max atom move = 0.5 1.21309e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7563 | 3.7563 | 3.7563 | 0.0 | 86.99 Neigh | 0.10167 | 0.10167 | 0.10167 | 0.0 | 2.35 Comm | 0.14522 | 0.14522 | 0.14522 | 0.0 | 3.36 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0014181 | 0.0014181 | 0.0014181 | 0.0 | 0.03 Other | | 0.3134 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 304572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304572 -10.747246 -10.747246 -4.4068334 -3.1812977 3.324126 -13.363329 -10.747246 0 304600 -10.747344 -10.747344 -0.0060426231 0.64590684 -0.67397521 0.0099404913 -10.747344 0 304700 -10.747352 -10.747352 0.025794831 0.16843451 0.039199284 -0.1302493 -10.747352 0 304800 -10.747352 -10.747352 0.041706128 0.021247368 -0.0012657443 0.10513676 -10.747352 0 304900 -10.747352 -10.747352 0.00073629668 -3.9067702e-05 0.0021806792 6.7278575e-05 -10.747352 0 305000 -10.747352 -10.747352 0.0010001773 0.0029816614 -0.0011876548 0.0012065252 -10.747352 0 305085 -10.747352 -10.747352 0.00011863896 0.0001411669 0.00017493134 3.9818633e-05 -10.747352 0 Loop time of 3.06671 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7472456665 -10.7473524623 -10.7473524623 Force two-norm initial, final = 0.0380084 6.01922e-07 Force max component initial, final = 0.035107 4.59454e-07 Final line search alpha, max atom move = 1 4.59454e-07 Iterations, force evaluations = 513 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.729 | 2.729 | 2.729 | 0.0 | 88.99 Neigh | 0.021572 | 0.021572 | 0.021572 | 0.0 | 0.70 Comm | 0.12067 | 0.12067 | 0.12067 | 0.0 | 3.93 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.03 Other | | 0.1943 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 305085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305085 -10.747918 -10.747918 -0.9066559 -5.0177943 4.6779344 -2.3801078 -10.747918 0 305100 -10.747927 -10.747927 0.060963828 0.10794537 0.13903033 -0.064084218 -10.747927 0 305200 -10.747928 -10.747928 -0.0056541765 -0.031663431 0.0054612796 0.0092396217 -10.747928 0 305300 -10.747928 -10.747928 -0.0024664784 -0.00042339702 -0.0035909829 -0.0033850553 -10.747928 0 305400 -10.747928 -10.747928 -0.00092374836 -0.0017655127 -0.00026003333 -0.00074569906 -10.747928 0 305500 -10.747928 -10.747928 -5.5503301e-05 -0.00019676826 0.00024932548 -0.00021906712 -10.747928 0 305552 -10.747928 -10.747928 -9.258166e-05 -2.6065495e-05 -0.00013318353 -0.00011849595 -10.747928 0 Loop time of 2.76223 on 1 procs for 467 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7479182246 -10.7479284694 -10.7479284694 Force two-norm initial, final = 0.0192208 4.90769e-07 Force max component initial, final = 0.0131801 3.49777e-07 Final line search alpha, max atom move = 1 3.49777e-07 Iterations, force evaluations = 467 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2737 | 2.2737 | 2.2737 | 0.0 | 82.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11846 | 0.11846 | 0.11846 | 0.0 | 4.29 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.03 Other | | 0.369 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305552 -10.746026 -10.746026 2.5262484 -6.4280159 5.7424125 8.2643487 -10.746026 0 305600 -10.746068 -10.746068 -0.047946921 0.36472857 -0.14219735 -0.36637198 -10.746068 0 305700 -10.746068 -10.746068 0.016994864 0.10412998 -0.038634175 -0.014511214 -10.746068 0 305800 -10.746068 -10.746068 0.011811417 -0.009431419 0.067412762 -0.022547092 -10.746068 0 305900 -10.746069 -10.746069 0.0071353964 -0.0056582316 0.015034845 0.012029576 -10.746069 0 305985 -10.746069 -10.746069 -1.0800518e-05 -3.0013552e-06 -2.6533093e-06 -2.6746888e-05 -10.746069 0 Loop time of 2.59217 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7460255684 -10.7460685036 -10.7460685036 Force two-norm initial, final = 0.0317872 1.09709e-07 Force max component initial, final = 0.0217071 7.02501e-08 Final line search alpha, max atom move = 0.5 3.51251e-08 Iterations, force evaluations = 433 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2089 | 2.2089 | 2.2089 | 0.0 | 85.21 Neigh | 0.022513 | 0.022513 | 0.022513 | 0.0 | 0.87 Comm | 0.11332 | 0.11332 | 0.11332 | 0.0 | 4.37 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.03 Other | | 0.2465 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 305985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305985 -10.742233 -10.742233 5.4622164 -7.0138757 6.3866517 17.013873 -10.742233 0 306000 -10.742355 -10.742355 -0.6964046 -1.6584598 -0.34242671 -0.088327333 -10.742355 0 306100 -10.742379 -10.742379 0.081468097 0.28664742 0.45263547 -0.4948786 -10.742379 0 306200 -10.742383 -10.742383 0.25164695 0.25260603 0.33927062 0.16306419 -10.742383 0 306300 -10.742384 -10.742384 -0.011994054 0.021614087 -0.20753111 0.14993487 -10.742384 0 306400 -10.742385 -10.742385 -0.0040282398 -0.0057002297 -0.012194372 0.0058098822 -10.742385 0 306500 -10.742385 -10.742385 -0.0038380276 0.008122245 -0.013892821 -0.0057435071 -10.742385 0 306600 -10.742385 -10.742385 -4.220676e-05 -0.00013799358 -1.4058932e-05 2.5432231e-05 -10.742385 0 306607 -10.742385 -10.742385 0.00015933536 0.0005543982 -1.7887016e-05 -5.8505092e-05 -10.742385 0 Loop time of 3.74834 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7422328669 -10.7423850156 -10.7423850156 Force two-norm initial, final = 0.0521364 1.47666e-06 Force max component initial, final = 0.0446926 1.4569e-06 Final line search alpha, max atom move = 1 1.4569e-06 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2317 | 3.2317 | 3.2317 | 0.0 | 86.22 Neigh | 0.045087 | 0.045087 | 0.045087 | 0.0 | 1.20 Comm | 0.11644 | 0.11644 | 0.11644 | 0.0 | 3.11 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 0.03 Other | | 0.3536 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 306607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306607 -10.738282 -10.738282 5.8696588 1.0330098 -1.4204759 17.996443 -10.738282 0 306700 -10.738447 -10.738447 0.33655979 0.27591346 0.5621823 0.17158361 -10.738447 0 306800 -10.738449 -10.738449 -0.028392964 -0.027497531 0.08070375 -0.13838511 -10.738449 0 306900 -10.738449 -10.738449 -0.014544842 -0.014329941 -0.073063223 0.043758639 -10.738449 0 307000 -10.738449 -10.738449 -0.0057790792 -0.0023330328 -0.0060914204 -0.0089127845 -10.738449 0 307100 -10.738449 -10.738449 0.00052580846 -0.00076732309 -0.00021876861 0.0025635171 -10.738449 0 307112 -10.738449 -10.738449 -3.6358014e-05 -1.9395923e-05 -1.0578542e-06 -8.8620266e-05 -10.738449 0 Loop time of 3.02417 on 1 procs for 505 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7382820916 -10.7384490813 -10.7384490813 Force two-norm initial, final = 0.0486874 3.88583e-07 Force max component initial, final = 0.0472829 2.32822e-07 Final line search alpha, max atom move = 1 2.32822e-07 Iterations, force evaluations = 505 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4207 | 2.4207 | 2.4207 | 0.0 | 80.05 Neigh | 0.003186 | 0.003186 | 0.003186 | 0.0 | 0.11 Comm | 0.17726 | 0.17726 | 0.17726 | 0.0 | 5.86 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.03 Other | | 0.4218 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 307112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307112 -10.73298 -10.73298 7.4997613 -7.226186 5.4611818 24.264288 -10.73298 0 307200 -10.73327 -10.73327 -0.020449762 -0.39960592 0.57532465 -0.23706802 -10.73327 0 307300 -10.733279 -10.733279 0.26458356 -0.33278705 0.21249111 0.91404662 -10.733279 0 307400 -10.73328 -10.73328 -0.002146037 0.090333258 0.0060823901 -0.10285376 -10.73328 0 307500 -10.733281 -10.733281 0.054871842 0.11747442 0.04548947 0.001651635 -10.733281 0 307600 -10.733281 -10.733281 0.010301321 -0.0021903917 0.014275279 0.018819074 -10.733281 0 307700 -10.733281 -10.733281 0.0089274032 -0.0025132739 0.019098571 0.010196912 -10.733281 0 307800 -10.733281 -10.733281 0.00074681343 -0.00066924756 0.0027144362 0.00019525162 -10.733281 0 307900 -10.733281 -10.733281 -0.00058554203 -0.0018290461 0.004042677 -0.003970257 -10.733281 0 308000 -10.733281 -10.733281 0.0047490611 0.0048772492 0.0034305269 0.0059394072 -10.733281 0 308100 -10.733281 -10.733281 -0.00071722824 -0.00030583415 -0.002013379 0.00016752841 -10.733281 0 308200 -10.733281 -10.733281 0.00010566522 0.00010309053 9.1179635e-05 0.00012272549 -10.733281 0 308300 -10.733281 -10.733281 5.88283e-06 4.6151418e-06 1.9799877e-06 1.105336e-05 -10.733281 0 308400 -10.733281 -10.733281 -4.8530458e-08 -1.0925314e-07 -1.2340465e-07 8.7066416e-08 -10.733281 0 308490 -10.733281 -10.733281 -5.2592605e-10 -3.8077969e-10 -4.9216845e-10 -7.0483e-10 -10.733281 0 Loop time of 8.27424 on 1 procs for 1378 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7329803762 -10.7332806893 -10.7332806893 Force two-norm initial, final = 0.0695292 3.39343e-12 Force max component initial, final = 0.0637645 1.85208e-12 Final line search alpha, max atom move = 1 1.85208e-12 Iterations, force evaluations = 1378 2753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2177 | 7.2177 | 7.2177 | 0.0 | 87.23 Neigh | 0.070731 | 0.070731 | 0.070731 | 0.0 | 0.85 Comm | 0.27794 | 0.27794 | 0.27794 | 0.0 | 3.36 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.01 Modify | 0.0027082 | 0.0027082 | 0.0027082 | 0.0 | 0.03 Other | | 0.7047 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 18 Dangerous builds = 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 : 308490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308490 -10.727695 -10.727695 7.8056641 -6.5354588 4.9793001 24.973151 -10.727695 0 308500 -10.727947 -10.727947 4.4563271 5.3903447 3.7592143 4.2194223 -10.727947 0 308600 -10.727995 -10.727995 0.29374969 -0.18664099 0.36268978 0.70520029 -10.727995 0 308700 -10.728007 -10.728007 0.093884945 0.012755792 -0.067840478 0.33673952 -10.728007 0 308800 -10.728009 -10.728009 0.21113576 0.2284417 0.22455444 0.18041115 -10.728009 0 308900 -10.72801 -10.72801 0.051606244 0.13741891 0.028192398 -0.010792573 -10.72801 0 309000 -10.72801 -10.72801 0.0011556799 -0.0001393615 0.0034033603 0.0002030408 -10.72801 0 309095 -10.72801 -10.72801 -1.9747421e-05 -5.6248241e-05 -5.8999765e-05 5.6005744e-05 -10.72801 0 Loop time of 3.64786 on 1 procs for 605 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7276951845 -10.7280095606 -10.7280095606 Force two-norm initial, final = 0.0706466 3.09538e-07 Force max component initial, final = 0.0656464 1.55125e-07 Final line search alpha, max atom move = 1 1.55125e-07 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1786 | 3.1786 | 3.1786 | 0.0 | 87.14 Neigh | 0.046074 | 0.046074 | 0.046074 | 0.0 | 1.26 Comm | 0.062743 | 0.062743 | 0.062743 | 0.0 | 1.72 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.03 Other | | 0.3591 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 309095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309095 -10.722823 -10.722823 7.4682117 -5.6682208 4.4333771 23.639479 -10.722823 0 309100 -10.723001 -10.723001 -16.508832 -17.281008 -13.484912 -18.760576 -10.723001 0 309200 -10.7231 -10.7231 0.064954375 -0.083645485 0.17578384 0.10272477 -10.7231 0 309300 -10.723102 -10.723102 0.15449904 0.057856335 0.2883115 0.11732928 -10.723102 0 309400 -10.723102 -10.723102 -0.11114678 -0.04479457 -0.18395235 -0.10469342 -10.723102 0 309500 -10.723102 -10.723102 0.0049842804 0.0058430105 0.0036677289 0.0054421019 -10.723102 0 309600 -10.723102 -10.723102 -5.898579e-05 -0.00047509664 2.2441304e-05 0.00027569797 -10.723102 0 309700 -10.723102 -10.723102 9.1844807e-05 1.202515e-05 0.00020227013 6.1239141e-05 -10.723102 0 309800 -10.723102 -10.723102 9.7559262e-11 -1.0607318e-09 -2.7350431e-09 4.0884527e-09 -10.723102 0 309806 -10.723102 -10.723102 -4.415554e-09 -1.980983e-06 1.2432445e-06 7.2449185e-07 -10.723102 0 Loop time of 4.29106 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7228230699 -10.7231021389 -10.7231021389 Force two-norm initial, final = 0.06642 6.96053e-09 Force max component initial, final = 0.0621597 5.21116e-09 Final line search alpha, max atom move = 0.5 2.60558e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.697 | 3.697 | 3.697 | 0.0 | 86.16 Neigh | 0.027987 | 0.027987 | 0.027987 | 0.0 | 0.65 Comm | 0.083086 | 0.083086 | 0.083086 | 0.0 | 1.94 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0014257 | 0.0014257 | 0.0014257 | 0.0 | 0.03 Other | | 0.4813 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309806 -10.718648 -10.718648 6.611552 -5.1037095 3.7318483 21.206517 -10.718648 0 309900 -10.71886 -10.71886 -0.26839332 -0.58603324 -0.24644349 0.027296768 -10.71886 0 310000 -10.718863 -10.718863 0.066891297 0.27838385 0.0082416471 -0.085951603 -10.718863 0 310100 -10.718864 -10.718864 -0.035252611 -0.14884812 0.15618268 -0.11309239 -10.718864 0 310200 -10.718865 -10.718865 0.11058648 0.14816272 0.1222716 0.061325124 -10.718865 0 310300 -10.718865 -10.718865 1.0059404e-05 -0.0076614352 -0.0054171614 0.013108775 -10.718865 0 310400 -10.718865 -10.718865 -0.0048964885 -0.0048327347 -0.0058428627 -0.004013868 -10.718865 0 310500 -10.718865 -10.718865 -0.00017153479 0.00020774158 0.00053364771 -0.0012559937 -10.718865 0 310600 -10.718865 -10.718865 0.00011368177 7.3922091e-05 0.00017277749 9.4345721e-05 -10.718865 0 310610 -10.718865 -10.718865 0.00017275107 0.00016668668 0.00012526663 0.0002262999 -10.718865 0 Loop time of 4.79751 on 1 procs for 804 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7186475947 -10.7188654454 -10.7188654454 Force two-norm initial, final = 0.0594241 8.45227e-07 Force max component initial, final = 0.055779 5.95208e-07 Final line search alpha, max atom move = 1 5.95208e-07 Iterations, force evaluations = 804 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9967 | 3.9967 | 3.9967 | 0.0 | 83.31 Neigh | 0.0031979 | 0.0031979 | 0.0031979 | 0.0 | 0.07 Comm | 0.26092 | 0.26092 | 0.26092 | 0.0 | 5.44 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.01 Modify | 0.0016034 | 0.0016034 | 0.0016034 | 0.0 | 0.03 Other | | 0.5348 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310610 -10.715325 -10.715325 5.538197 -3.6422205 2.9772676 17.279544 -10.715325 0 310700 -10.715463 -10.715463 0.6587206 0.93592009 0.61980837 0.42043334 -10.715463 0 310800 -10.715468 -10.715468 -0.1843073 -0.10064824 0.2200578 -0.67233147 -10.715468 0 310900 -10.71547 -10.71547 -0.080017111 -0.17629508 -0.21981592 0.15605968 -10.71547 0 311000 -10.71547 -10.71547 0.10520307 0.015698925 -0.077749448 0.37765974 -10.71547 0 311100 -10.715471 -10.715471 0.0034317866 0.0037377132 0.0040350256 0.002522621 -10.715471 0 311200 -10.715471 -10.715471 7.3728019e-05 -0.00075594932 0.00042731849 0.00054981488 -10.715471 0 311300 -10.715471 -10.715471 0.0002986285 0.0004656719 0.00038609667 4.4116945e-05 -10.715471 0 311357 -10.715471 -10.715471 -7.2934933e-05 -0.00024429747 0.00013441574 -0.00010892307 -10.715471 0 Loop time of 4.49482 on 1 procs for 747 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7153250703 -10.7154705302 -10.7154705302 Force two-norm initial, final = 0.0481008 7.96862e-07 Force max component initial, final = 0.0454624 6.42935e-07 Final line search alpha, max atom move = 1 6.42935e-07 Iterations, force evaluations = 747 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7642 | 3.7642 | 3.7642 | 0.0 | 83.75 Neigh | 0.021704 | 0.021704 | 0.021704 | 0.0 | 0.48 Comm | 0.14926 | 0.14926 | 0.14926 | 0.0 | 3.32 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.021873 | 0.021873 | 0.021873 | 0.0 | 0.49 Other | | 0.5375 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311357 -10.712926 -10.712926 4.0878403 -2.3783559 1.9589736 12.682903 -10.712926 0 311400 -10.712998 -10.712998 -1.0565778 -1.414721 -0.30402047 -1.4509918 -10.712998 0 311500 -10.713004 -10.713004 0.1886677 0.8336205 0.083430238 -0.35104766 -10.713004 0 311600 -10.713004 -10.713004 -0.020759835 -0.033704876 -0.021681663 -0.0068929663 -10.713004 0 311700 -10.713004 -10.713004 0.0080740268 -0.0019914273 0.025159352 0.0010541552 -10.713004 0 311800 -10.713004 -10.713004 8.3883623e-05 -0.00021144666 -0.0048057228 0.0052688203 -10.713004 0 311900 -10.713004 -10.713004 0.00077338265 0.0029702663 -0.00070585762 5.5739266e-05 -10.713004 0 312000 -10.713004 -10.713004 -0.0031302733 -0.0015420576 -0.0056576508 -0.0021911114 -10.713004 0 312083 -10.713004 -10.713004 -1.4675716e-06 -2.1360456e-05 9.5584924e-06 7.3992491e-06 -10.713004 0 Loop time of 4.38564 on 1 procs for 726 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7129255522 -10.7130042928 -10.7130042928 Force two-norm initial, final = 0.0350629 7.06284e-07 Force max component initial, final = 0.0333765 1.44067e-07 Final line search alpha, max atom move = 0.5 7.20334e-08 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8471 | 3.8471 | 3.8471 | 0.0 | 87.72 Neigh | 0.028007 | 0.028007 | 0.028007 | 0.0 | 0.64 Comm | 0.15681 | 0.15681 | 0.15681 | 0.0 | 3.58 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0014601 | 0.0014601 | 0.0014601 | 0.0 | 0.03 Other | | 0.3519 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312083 -10.711482 -10.711482 2.3482303 -1.5258651 1.1208459 7.4497101 -10.711482 0 312100 -10.711508 -10.711508 -0.06067014 -0.10294984 -0.01065667 -0.068403905 -10.711508 0 312200 -10.711512 -10.711512 -0.026640095 -0.00031232059 -0.0069297407 -0.072678224 -10.711512 0 312300 -10.711512 -10.711512 -0.06053085 -0.10137914 -0.11001193 0.029798519 -10.711512 0 312400 -10.711512 -10.711512 0.049593944 -0.0011364469 0.013171435 0.13674684 -10.711512 0 312500 -10.711512 -10.711512 0.0025092142 0.0086764073 -0.0061300083 0.0049812436 -10.711512 0 312600 -10.711512 -10.711512 2.257146e-05 0.00018164538 -0.00026804952 0.00015411852 -10.711512 0 312700 -10.711512 -10.711512 -1.0979284e-05 1.5819326e-05 -8.6330284e-05 3.7573106e-05 -10.711512 0 312800 -10.711512 -10.711512 -1.1739921e-06 -2.430397e-06 -2.1673484e-06 1.0757692e-06 -10.711512 0 312856 -10.711512 -10.711512 -1.7832853e-06 -1.1348985e-06 -9.1539559e-07 -3.2995618e-06 -10.711512 0 Loop time of 4.61619 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7114821082 -10.7115119585 -10.7115119585 Force two-norm initial, final = 0.0206862 1.13538e-08 Force max component initial, final = 0.0196082 8.68464e-09 Final line search alpha, max atom move = 1 8.68464e-09 Iterations, force evaluations = 773 1543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1089 | 4.1089 | 4.1089 | 0.0 | 89.01 Neigh | 0.003294 | 0.003294 | 0.003294 | 0.0 | 0.07 Comm | 0.088643 | 0.088643 | 0.088643 | 0.0 | 1.92 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0015268 | 0.0015268 | 0.0015268 | 0.0 | 0.03 Other | | 0.4136 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312856 -10.711006 -10.711006 0.78918038 -0.65478643 0.7579986 2.264329 -10.711006 0 312900 -10.71101 -10.71101 -0.062412685 -0.17501313 -0.1026831 0.090458168 -10.71101 0 313000 -10.71101 -10.71101 -0.00042602712 -0.036120512 0.019806836 0.015035595 -10.71101 0 313100 -10.71101 -10.71101 -0.0015055256 0.038706966 -0.015599973 -0.02762357 -10.71101 0 313200 -10.71101 -10.71101 -0.00080888324 -0.013751207 -0.012060041 0.023384598 -10.71101 0 313300 -10.71101 -10.71101 0.0003546442 0.00045671732 0.00052949483 7.7720447e-05 -10.71101 0 313400 -10.71101 -10.71101 3.7660194e-05 2.0022895e-05 1.7033838e-05 7.592385e-05 -10.71101 0 313497 -10.71101 -10.71101 -1.935383e-06 -3.3349415e-06 -5.020386e-06 2.5491785e-06 -10.71101 0 Loop time of 3.82689 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7110060024 -10.7110099308 -10.7110099308 Force two-norm initial, final = 0.00672116 1.74778e-08 Force max component initial, final = 0.00596052 1.32157e-08 Final line search alpha, max atom move = 1 1.32157e-08 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2958 | 3.2958 | 3.2958 | 0.0 | 86.12 Neigh | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.03 Comm | 0.12066 | 0.12066 | 0.12066 | 0.0 | 3.15 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0012839 | 0.0012839 | 0.0012839 | 0.0 | 0.03 Other | | 0.4078 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313497 -10.711497 -10.711497 -0.95172735 0.33725661 -0.77309906 -2.4193396 -10.711497 0 313500 -10.711497 -10.711497 0.84002736 -0.86682539 1.8425607 1.5443468 -10.711497 0 313600 -10.7115 -10.7115 -0.012068314 -0.010300478 -0.013793156 -0.012111308 -10.7115 0 313700 -10.7115 -10.7115 0.0048283436 0.002357037 0.0034890913 0.0086389027 -10.7115 0 313770 -10.7115 -10.7115 -6.1350943e-06 8.616853e-06 8.0093443e-06 -3.503148e-05 -10.7115 0 Loop time of 1.65328 on 1 procs for 273 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7114965031 -10.7115003119 -10.7115003119 Force two-norm initial, final = 0.00690868 1.84683e-07 Force max component initial, final = 0.00636879 9.22181e-08 Final line search alpha, max atom move = 1 9.22181e-08 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5184 | 1.5184 | 1.5184 | 0.0 | 91.84 Neigh | 0.021485 | 0.021485 | 0.021485 | 0.0 | 1.30 Comm | 0.030126 | 0.030126 | 0.030126 | 0.0 | 1.82 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.03 Other | | 0.08263 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313770 -10.712945 -10.712945 -2.2331855 1.4030956 -1.0942674 -7.0083847 -10.712945 0 313800 -10.71297 -10.71297 0.14767051 0.29728154 0.17662616 -0.030896165 -10.71297 0 313900 -10.712971 -10.712971 -0.011981444 0.0074959029 -0.020926607 -0.022513628 -10.712971 0 314000 -10.712971 -10.712971 -0.025148429 -0.041576947 -0.0021767207 -0.03169162 -10.712971 0 314100 -10.712971 -10.712971 -0.011134128 0.0053982454 -0.053771386 0.014970758 -10.712971 0 314200 -10.712971 -10.712971 -3.8200435e-05 0.00012319297 0.00015184685 -0.00038964112 -10.712971 0 314300 -10.712971 -10.712971 -5.0714354e-05 -5.295104e-05 -8.5381255e-05 -1.3810768e-05 -10.712971 0 314400 -10.712971 -10.712971 2.9344157e-08 1.9910184e-07 6.5016563e-08 -1.7608594e-07 -10.712971 0 314500 -10.712971 -10.712971 -8.6695252e-09 2.7891911e-09 -1.5392692e-08 -1.3405075e-08 -10.712971 0 314600 -10.712971 -10.712971 6.1970529e-09 1.5313721e-08 -3.3742628e-09 6.6517e-09 -10.712971 0 314641 -10.712971 -10.712971 -1.7648492e-10 2.0858027e-10 -6.0860925e-10 -1.2942578e-10 -10.712971 0 Loop time of 5.21545 on 1 procs for 871 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7129452061 -10.71297138 -10.71297138 Force two-norm initial, final = 0.0194359 3.20896e-12 Force max component initial, final = 0.0184485 1.60192e-12 Final line search alpha, max atom move = 1 1.60192e-12 Iterations, force evaluations = 871 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4052 | 4.4052 | 4.4052 | 0.0 | 84.46 Neigh | 0.0021451 | 0.0021451 | 0.0021451 | 0.0 | 0.04 Comm | 0.16963 | 0.16963 | 0.16963 | 0.0 | 3.25 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.01799 | 0.01799 | 0.01799 | 0.0 | 0.34 Other | | 0.6202 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 314641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314641 -10.715331 -10.715331 -3.6330989 2.3541635 -1.7976769 -11.455783 -10.715331 0 314700 -10.715397 -10.715397 -0.74629371 -1.2763583 -0.3871064 -0.57541642 -10.715397 0 314800 -10.715401 -10.715401 0.41610059 0.38783291 0.48698369 0.37348516 -10.715401 0 314900 -10.715401 -10.715401 -0.0038216364 -0.044049869 -0.016952644 0.049537604 -10.715401 0 315000 -10.715401 -10.715401 -0.073343486 -0.054673145 -0.067636714 -0.097720599 -10.715401 0 315100 -10.715401 -10.715401 0.0089383481 0.0072367567 -0.036713859 0.056292147 -10.715401 0 315200 -10.715401 -10.715401 0.0030612783 0.0026293442 0.00301564 0.0035388507 -10.715401 0 315300 -10.715401 -10.715401 0.00025786036 0.0002195201 0.0005124487 4.1612264e-05 -10.715401 0 315352 -10.715401 -10.715401 -1.4260908e-08 8.937372e-05 7.5925084e-07 -9.0175754e-05 -10.715401 0 Loop time of 4.29507 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7153314241 -10.715401329 -10.715401329 Force two-norm initial, final = 0.0317973 4.06647e-07 Force max component initial, final = 0.0301525 2.37352e-07 Final line search alpha, max atom move = 0.5 1.18676e-07 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7872 | 3.7872 | 3.7872 | 0.0 | 88.17 Neigh | 0.040903 | 0.040903 | 0.040903 | 0.0 | 0.95 Comm | 0.19262 | 0.19262 | 0.19262 | 0.0 | 4.48 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.03 Other | | 0.2728 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 315352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315352 -10.718621 -10.718621 -4.9155669 3.2761878 -2.4913614 -15.531527 -10.718621 0 315400 -10.718748 -10.718748 1.6449357 2.6388511 0.83303684 1.4629192 -10.718748 0 315500 -10.718751 -10.718751 -0.10328873 -0.054072688 -0.096752325 -0.15904117 -10.718751 0 315600 -10.718751 -10.718751 -0.037526649 -0.054435797 -0.037249559 -0.020894592 -10.718751 0 315700 -10.718751 -10.718751 -0.063649267 -0.096547457 -0.069012717 -0.025387626 -10.718751 0 315800 -10.718751 -10.718751 0.012107819 0.021953573 0.02407751 -0.0097076255 -10.718751 0 315900 -10.718751 -10.718751 -0.0078858642 -0.016584603 -0.014879823 0.007806833 -10.718751 0 316000 -10.718751 -10.718751 0.0058345613 0.011235347 0.0086362963 -0.002367959 -10.718751 0 316100 -10.718751 -10.718751 -0.00068685147 -0.0011409693 -0.00031624129 -0.00060334382 -10.718751 0 316104 -10.718751 -10.718751 -0.00036763927 -0.00053149769 -0.00013356511 -0.00043785503 -10.718751 0 Loop time of 4.5469 on 1 procs for 752 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7186209329 -10.7187510041 -10.7187510041 Force two-norm initial, final = 0.0431753 2.0248e-06 Force max component initial, final = 0.0408733 1.39832e-06 Final line search alpha, max atom move = 1 1.39832e-06 Iterations, force evaluations = 752 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9371 | 3.9371 | 3.9371 | 0.0 | 86.59 Neigh | 0.025866 | 0.025866 | 0.025866 | 0.0 | 0.57 Comm | 0.1088 | 0.1088 | 0.1088 | 0.0 | 2.39 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.01 Modify | 0.0014758 | 0.0014758 | 0.0014758 | 0.0 | 0.03 Other | | 0.4733 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 316104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316104 -10.722748 -10.722748 -5.8281205 4.5702305 -3.1137848 -18.940807 -10.722748 0 316200 -10.722941 -10.722941 -0.36744748 -0.42858842 -0.47773543 -0.19601859 -10.722941 0 316300 -10.722942 -10.722942 0.05652793 0.064614823 0.14403168 -0.039062712 -10.722942 0 316400 -10.722943 -10.722943 -0.23029795 -0.31218676 -0.082026909 -0.29668017 -10.722943 0 316500 -10.722944 -10.722944 0.00094312884 -0.0019751821 0.04621659 -0.041412022 -10.722944 0 316600 -10.722944 -10.722944 -0.0026033256 -0.0060229543 -0.0018701727 8.3150233e-05 -10.722944 0 316700 -10.722944 -10.722944 0.0041110803 0.0052993163 0.0043351619 0.0026987628 -10.722944 0 316800 -10.722944 -10.722944 -0.0020603817 -0.001327703 -0.0032815983 -0.0015718437 -10.722944 0 316871 -10.722944 -10.722944 4.5275946e-05 4.9891677e-05 3.3692353e-05 5.2243809e-05 -10.722944 0 Loop time of 4.60199 on 1 procs for 767 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7227479381 -10.7229443448 -10.7229443448 Force two-norm initial, final = 0.0530077 3.16015e-07 Force max component initial, final = 0.0498342 1.37462e-07 Final line search alpha, max atom move = 0.5 6.87308e-08 Iterations, force evaluations = 767 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9599 | 3.9599 | 3.9599 | 0.0 | 86.05 Neigh | 0.027987 | 0.027987 | 0.027987 | 0.0 | 0.61 Comm | 0.16609 | 0.16609 | 0.16609 | 0.0 | 3.61 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0014973 | 0.0014973 | 0.0014973 | 0.0 | 0.03 Other | | 0.4463 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316871 -10.727558 -10.727558 -6.9611159 4.7408973 -3.925395 -21.69885 -10.727558 0 316900 -10.727799 -10.727799 0.32438812 0.27795066 0.41070115 0.28451256 -10.727799 0 317000 -10.727816 -10.727816 0.10639769 0.024465281 -0.049482419 0.3442102 -10.727816 0 317100 -10.727817 -10.727817 -0.088549298 -0.052483867 -0.30005206 0.086888037 -10.727817 0 317200 -10.727818 -10.727818 -0.16296341 -0.027713542 -0.16086393 -0.30031277 -10.727818 0 317300 -10.72782 -10.72782 0.0090157166 0.0038222284 0.014219558 0.009005363 -10.72782 0 317400 -10.72782 -10.72782 0.00026467134 0.00023800874 -0.0005115887 0.001067594 -10.72782 0 317500 -10.72782 -10.72782 0.00027772822 0.00045897134 0.00023026488 0.00014394844 -10.72782 0 317600 -10.72782 -10.72782 3.597028e-08 4.6440458e-07 5.2355286e-07 -8.800466e-07 -10.72782 0 317602 -10.72782 -10.72782 -2.0582989e-08 -6.9868878e-07 -1.7704263e-06 2.4073661e-06 -10.72782 0 Loop time of 4.42966 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7275580414 -10.7278195157 -10.7278195157 Force two-norm initial, final = 0.060602 9.40923e-09 Force max component initial, final = 0.0570756 6.33251e-09 Final line search alpha, max atom move = 0.5 3.16625e-09 Iterations, force evaluations = 731 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7686 | 3.7686 | 3.7686 | 0.0 | 85.08 Neigh | 0.068767 | 0.068767 | 0.068767 | 0.0 | 1.55 Comm | 0.14463 | 0.14463 | 0.14463 | 0.0 | 3.26 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 0.03 Other | | 0.4461 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 317602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317602 -10.732791 -10.732791 -7.3669865 5.3882581 -4.5044083 -22.984809 -10.732791 0 317700 -10.733087 -10.733087 0.016883601 0.1933348 -0.043535697 -0.099148304 -10.733087 0 317800 -10.733088 -10.733088 0.012444416 0.029758091 0.026901788 -0.019326632 -10.733088 0 317900 -10.733088 -10.733088 0.00046826021 -0.003549556 0.0040503668 0.00090396989 -10.733088 0 318000 -10.733088 -10.733088 -9.8254999e-05 -1.3336481e-05 -0.00019454434 -8.688418e-05 -10.733088 0 318059 -10.733088 -10.733088 -1.7435313e-05 3.0877859e-05 -1.0619355e-05 -7.2564443e-05 -10.733088 0 Loop time of 2.8272 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7327905432 -10.7330878984 -10.7330878984 Force two-norm initial, final = 0.0645647 2.29759e-07 Force max component initial, final = 0.0604396 1.90823e-07 Final line search alpha, max atom move = 0.5 9.54116e-08 Iterations, force evaluations = 457 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2718 | 2.2718 | 2.2718 | 0.0 | 80.35 Neigh | 0.067859 | 0.067859 | 0.067859 | 0.0 | 2.40 Comm | 0.11499 | 0.11499 | 0.11499 | 0.0 | 4.07 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.03 Other | | 0.3715 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 318059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318059 -10.738006 -10.738006 -6.8521084 6.4294553 -4.7876668 -22.198114 -10.738006 0 318100 -10.738269 -10.738269 -0.17891524 -1.2548244 1.4532469 -0.73516825 -10.738269 0 318200 -10.738281 -10.738281 0.007116088 -0.32432155 0.3293409 0.016328913 -10.738281 0 318300 -10.738285 -10.738285 -0.052438391 -0.36087164 0.16737808 0.036178389 -10.738285 0 318400 -10.738286 -10.738286 0.33757251 0.15913214 0.30042874 0.55315666 -10.738286 0 318500 -10.738287 -10.738287 -0.036232594 -0.029126976 -0.10265684 0.02308603 -10.738287 0 318600 -10.738287 -10.738287 0.061209347 0.057057629 0.069098228 0.057472184 -10.738287 0 318700 -10.738287 -10.738287 -0.0031700081 0.0014442327 0.010329159 -0.021283416 -10.738287 0 318800 -10.738287 -10.738287 0.00044662185 0.0071138836 0.0020785294 -0.0078525474 -10.738287 0 318900 -10.738287 -10.738287 -0.00095660698 -0.0016427065 -0.00086455041 -0.00036256406 -10.738287 0 318913 -10.738287 -10.738287 0.0017469905 0.002383387 0.0018287848 0.0010287998 -10.738287 0 Loop time of 5.20326 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7380063579 -10.7382874126 -10.7382874126 Force two-norm initial, final = 0.0633661 8.52377e-06 Force max component initial, final = 0.0583526 6.26224e-06 Final line search alpha, max atom move = 1 6.26224e-06 Iterations, force evaluations = 854 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4714 | 4.4714 | 4.4714 | 0.0 | 85.93 Neigh | 0.092377 | 0.092377 | 0.092377 | 0.0 | 1.78 Comm | 0.071878 | 0.071878 | 0.071878 | 0.0 | 1.38 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Modify | 0.0016403 | 0.0016403 | 0.0016403 | 0.0 | 0.03 Other | | 0.5657 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318913 -10.742554 -10.742554 -5.9968103 5.980622 -4.9388348 -19.032218 -10.742554 0 319000 -10.742762 -10.742762 -0.28628124 -0.39393556 -0.33666578 -0.12824238 -10.742762 0 319100 -10.742763 -10.742763 -0.020940914 -0.050587872 -0.0081641819 -0.0040706875 -10.742763 0 319200 -10.742763 -10.742763 -0.062511845 -0.17325393 -0.0080369485 -0.0062446587 -10.742763 0 319300 -10.742763 -10.742763 0.0041185169 0.0043181777 0.0033223565 0.0047150164 -10.742763 0 319400 -10.742763 -10.742763 0.0019703494 0.0018278125 0.0017729766 0.002310259 -10.742763 0 319500 -10.742763 -10.742763 0.00056031102 0.00043932442 0.00059799145 0.00064361718 -10.742763 0 319600 -10.742763 -10.742763 4.249496e-05 4.9297972e-05 2.828833e-05 4.9898579e-05 -10.742763 0 319625 -10.742763 -10.742763 6.4631485e-08 6.0450462e-08 6.1561022e-08 7.188297e-08 -10.742763 0 Loop time of 4.34161 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7425536964 -10.7427627576 -10.7427627576 Force two-norm initial, final = 0.0551563 6.79652e-09 Force max component initial, final = 0.050016 1.53584e-09 Final line search alpha, max atom move = 0.5 7.67919e-10 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7199 | 3.7199 | 3.7199 | 0.0 | 85.68 Neigh | 0.071944 | 0.071944 | 0.071944 | 0.0 | 1.66 Comm | 0.1405 | 0.1405 | 0.1405 | 0.0 | 3.24 Output | 0.020609 | 0.020609 | 0.020609 | 0.0 | 0.47 Modify | 0.0014246 | 0.0014246 | 0.0014246 | 0.0 | 0.03 Other | | 0.3872 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 319625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319625 -10.745632 -10.745632 -3.9386723 5.5747128 -4.713977 -12.676753 -10.745632 0 319700 -10.745726 -10.745726 -1.0765331 -1.8055889 -0.55790225 -0.86610806 -10.745726 0 319800 -10.745728 -10.745728 0.033482296 -0.0081686686 0.0018656321 0.10674992 -10.745728 0 319900 -10.745728 -10.745728 0.0054801601 -0.0026467816 0.026958602 -0.0078713404 -10.745728 0 320000 -10.745728 -10.745728 -0.0095953522 0.0049560732 0.021861857 -0.055603987 -10.745728 0 320100 -10.745728 -10.745728 -0.0016791127 -0.0033961929 0.00013024801 -0.0017713933 -10.745728 0 320134 -10.745728 -10.745728 -0.00010181258 -0.00014000178 0.00022518288 -0.00039061884 -10.745728 0 Loop time of 3.07515 on 1 procs for 509 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 = -10.7456318548 -10.7457279092 -10.7457279092 Force two-norm initial, final = 0.0391823 1.24372e-06 Force max component initial, final = 0.0333061 1.02635e-06 Final line search alpha, max atom move = 1 1.02635e-06 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6655 | 2.6655 | 2.6655 | 0.0 | 86.68 Neigh | 0.0053608 | 0.0053608 | 0.0053608 | 0.0 | 0.17 Comm | 0.13649 | 0.13649 | 0.13649 | 0.0 | 4.44 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.03 Other | | 0.2666 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320134 -10.746462 -10.746462 -0.92145677 4.5843653 -4.0527821 -3.2959535 -10.746462 0 320200 -10.746474 -10.746474 -0.054468394 -0.057970851 -0.15764749 0.052213161 -10.746474 0 320300 -10.746474 -10.746474 -0.13784201 -0.10790744 -0.17932775 -0.12629082 -10.746474 0 320400 -10.746474 -10.746474 -0.052261566 -0.0015272967 -0.056892873 -0.098364527 -10.746474 0 320500 -10.746475 -10.746475 -0.01738188 0.15395261 -0.082662048 -0.1234362 -10.746475 0 320600 -10.746475 -10.746475 0.0052149958 0.013250472 0.00079059855 0.0016039166 -10.746475 0 320700 -10.746475 -10.746475 -0.0061324359 -0.023350586 0.0064274689 -0.0014741909 -10.746475 0 320800 -10.746475 -10.746475 0.00029237951 0.0014878386 -0.00053744627 -7.3253812e-05 -10.746475 0 320900 -10.746475 -10.746475 0.00056107924 -0.00080557243 0.0012331019 0.0012557082 -10.746475 0 321000 -10.746475 -10.746475 0.00079001151 0.0013919343 -6.6771421e-05 0.0010448716 -10.746475 0 321100 -10.746475 -10.746475 0.00053040686 0.0001038397 0.00097170218 0.00051567871 -10.746475 0 321191 -10.746475 -10.746475 -5.9908379e-08 1.1760246e-06 1.8799253e-06 -3.235675e-06 -10.746475 0 Loop time of 6.31531 on 1 procs for 1057 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7464619424 -10.7464745789 -10.7464745789 Force two-norm initial, final = 0.018452 2.44118e-07 Force max component initial, final = 0.0120428 7.69134e-08 Final line search alpha, max atom move = 0.5 3.84567e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4138 | 5.4138 | 5.4138 | 0.0 | 85.72 Neigh | 0.038754 | 0.038754 | 0.038754 | 0.0 | 0.61 Comm | 0.27367 | 0.27367 | 0.27367 | 0.0 | 4.33 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.01 Modify | 0.0020816 | 0.0020816 | 0.0020816 | 0.0 | 0.03 Other | | 0.5867 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321191 -10.744595 -10.744595 2.701625 3.0466003 -3.0067196 8.0649944 -10.744595 0 321200 -10.744624 -10.744624 -1.2944064 -1.2025419 1.680993 -4.3616703 -10.744624 0 321300 -10.744635 -10.744635 -0.045708039 -0.0041552789 0.084070985 -0.21703982 -10.744635 0 321400 -10.744636 -10.744636 0.068714457 -0.0089655135 0.29175163 -0.076642748 -10.744636 0 321500 -10.744636 -10.744636 0.0088894113 0.013501216 0.0084809516 0.0046860666 -10.744636 0 321600 -10.744636 -10.744636 0.00035013978 7.0326687e-05 0.00075955671 0.00022053595 -10.744636 0 321700 -10.744636 -10.744636 0.00016458845 0.00036271878 -1.0880867e-05 0.00014192743 -10.744636 0 321727 -10.744636 -10.744636 0.00013961873 -3.8526585e-05 -8.1064259e-05 0.00053844704 -10.744636 0 Loop time of 3.22412 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7445952357 -10.7446356148 -10.7446356148 Force two-norm initial, final = 0.0245321 1.48267e-06 Force max component initial, final = 0.0211855 1.41437e-06 Final line search alpha, max atom move = 1 1.41437e-06 Iterations, force evaluations = 536 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6664 | 2.6664 | 2.6664 | 0.0 | 82.70 Neigh | 0.022636 | 0.022636 | 0.022636 | 0.0 | 0.70 Comm | 0.21893 | 0.21893 | 0.21893 | 0.0 | 6.79 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.03 Other | | 0.3149 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 321727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321727 -10.740168 -10.740168 6.2899789 1.1823849 -1.7655409 19.453093 -10.740168 0 321800 -10.740362 -10.740362 0.093896843 0.14796313 -0.067769288 0.20149668 -10.740362 0 321900 -10.740366 -10.740366 -0.081354582 0.013302172 -0.082230462 -0.17513545 -10.740366 0 322000 -10.740366 -10.740366 -0.047256633 -0.095612721 -0.082225572 0.036068393 -10.740366 0 322100 -10.740367 -10.740367 -0.0061069373 -0.071222842 -0.041730133 0.094632164 -10.740367 0 322200 -10.740367 -10.740367 0.0012415695 0.0010540371 0.0021133168 0.00055735459 -10.740367 0 322300 -10.740367 -10.740367 -0.0029471131 -0.0023448867 -0.0037060579 -0.0027903947 -10.740367 0 322384 -10.740367 -10.740367 -0.00020702428 -0.00031230044 0.00018226886 -0.00049104127 -10.740367 0 Loop time of 3.98442 on 1 procs for 657 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7401684776 -10.7403667375 -10.7403667375 Force two-norm initial, final = 0.0527062 1.61782e-06 Force max component initial, final = 0.0511052 1.28992e-06 Final line search alpha, max atom move = 1 1.28992e-06 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4059 | 3.4059 | 3.4059 | 0.0 | 85.48 Neigh | 0.029004 | 0.029004 | 0.029004 | 0.0 | 0.73 Comm | 0.16267 | 0.16267 | 0.16267 | 0.0 | 4.08 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.021723 | 0.021723 | 0.021723 | 0.0 | 0.55 Other | | 0.3649 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 322384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322384 -10.733867 -10.733867 9.1749151 -0.66249836 -0.58556446 28.772808 -10.733867 0 322400 -10.734222 -10.734222 -0.69406646 -0.63238666 -0.87394818 -0.57586453 -10.734222 0 322500 -10.734276 -10.734276 -0.068510231 -0.10383243 -0.73081954 0.62912127 -10.734276 0 322600 -10.734278 -10.734278 -0.0050294872 -0.19495525 0.19497764 -0.015110856 -10.734278 0 322700 -10.734279 -10.734279 -0.078056115 0.025177863 -0.13450196 -0.12484425 -10.734279 0 322800 -10.734279 -10.734279 -0.040355379 -0.066175121 -0.014174367 -0.040716649 -10.734279 0 322900 -10.734279 -10.734279 -0.0048795813 -0.0050717085 0.00045941367 -0.010026449 -10.734279 0 323000 -10.734279 -10.734279 -0.00031311017 0.00056946651 -0.00099852237 -0.00051027464 -10.734279 0 323095 -10.734279 -10.734279 -3.6929361e-07 0.00011792096 -0.00012963295 1.0604114e-05 -10.734279 0 Loop time of 4.33159 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7338667044 -10.7342794946 -10.7342794946 Force two-norm initial, final = 0.0775117 5.21747e-07 Force max component initial, final = 0.0756062 3.40743e-07 Final line search alpha, max atom move = 0.5 1.70371e-07 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6762 | 3.6762 | 3.6762 | 0.0 | 84.87 Neigh | 0.11069 | 0.11069 | 0.11069 | 0.0 | 2.56 Comm | 0.12359 | 0.12359 | 0.12359 | 0.0 | 2.85 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.001354 | 0.001354 | 0.001354 | 0.0 | 0.03 Other | | 0.4195 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 323095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323095 -10.726598 -10.726598 10.965277 -2.1684343 0.33665502 34.727611 -10.726598 0 323100 -10.726972 -10.726972 -22.110579 -20.815989 -21.068983 -24.446765 -10.726972 0 323200 -10.72718 -10.72718 -0.006945767 -0.05560633 -0.023531646 0.058300675 -10.72718 0 323300 -10.72718 -10.72718 0.02079872 0.12081078 -0.0032534715 -0.055161155 -10.72718 0 323400 -10.72718 -10.72718 0.0076044334 -0.0052510519 0.011297884 0.016766468 -10.72718 0 323500 -10.72718 -10.72718 0.017421641 0.025579926 0.0080015768 0.01868342 -10.72718 0 323600 -10.72718 -10.72718 -0.0032611784 -0.0054658952 -0.0010446878 -0.0032729523 -10.72718 0 323611 -10.72718 -10.72718 -0.0004248714 -0.00072142878 2.1468609e-05 -0.00057465402 -10.72718 0 Loop time of 3.17705 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7265980894 -10.7271803008 -10.7271803008 Force two-norm initial, final = 0.0936637 2.64256e-06 Force max component initial, final = 0.0912845 1.89741e-06 Final line search alpha, max atom move = 1 1.89741e-06 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.599 | 2.599 | 2.599 | 0.0 | 81.80 Neigh | 0.073059 | 0.073059 | 0.073059 | 0.0 | 2.30 Comm | 0.21919 | 0.21919 | 0.21919 | 0.0 | 6.90 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.017349 | 0.017349 | 0.017349 | 0.0 | 0.55 Other | | 0.2683 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 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 : 323611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323611 -10.719162 -10.719162 11.634198 -3.1675132 0.93348557 37.136623 -10.719162 0 323700 -10.719802 -10.719802 0.96968242 0.025835171 2.0095331 0.87367902 -10.719802 0 323800 -10.719811 -10.719811 -0.056790654 -0.66616958 0.10348224 0.39231537 -10.719811 0 323900 -10.719812 -10.719812 -0.27007218 -0.31299172 -0.45823472 -0.038990118 -10.719812 0 324000 -10.719814 -10.719814 0.02616726 0.031149458 0.11225043 -0.064898102 -10.719814 0 324100 -10.719814 -10.719814 -0.025830566 -0.022560273 -0.020143632 -0.034787793 -10.719814 0 324200 -10.719814 -10.719814 -0.013109086 -0.024808133 -0.033605633 0.019086509 -10.719814 0 324300 -10.719814 -10.719814 0.0083503681 0.012012388 -0.0064960132 0.01953473 -10.719814 0 324400 -10.719814 -10.719814 0.000593374 -0.0018319379 -0.00051393192 0.0041259918 -10.719814 0 324496 -10.719814 -10.719814 -4.3318731e-06 -7.6535379e-06 1.8785428e-05 -2.4127509e-05 -10.719814 0 Loop time of 5.34336 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7191618377 -10.7198136864 -10.7198136864 Force two-norm initial, final = 0.100328 8.47177e-08 Force max component initial, final = 0.0976576 6.3443e-08 Final line search alpha, max atom move = 1 6.3443e-08 Iterations, force evaluations = 885 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5391 | 4.5391 | 4.5391 | 0.0 | 84.95 Neigh | 0.050761 | 0.050761 | 0.050761 | 0.0 | 0.95 Comm | 0.18743 | 0.18743 | 0.18743 | 0.0 | 3.51 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0016587 | 0.0016587 | 0.0016587 | 0.0 | 0.03 Other | | 0.5641 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 26 Dangerous builds = 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 : 324496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324496 -10.71211 -10.71211 11.290947 -3.9113725 1.2349498 36.549265 -10.71211 0 324500 -10.712241 -10.712241 -26.363104 -39.007857 -46.881397 6.7999427 -10.712241 0 324600 -10.712739 -10.712739 -0.055359693 0.13330356 -0.30382022 0.0044375756 -10.712739 0 324700 -10.712739 -10.712739 -0.084976509 -0.085394396 0.022307009 -0.19184214 -10.712739 0 324800 -10.712739 -10.712739 -0.0073358063 -0.005782176 -0.017089595 0.00086435255 -10.712739 0 324900 -10.712739 -10.712739 -0.00033058047 0.00030519178 -0.0017172857 0.00042035248 -10.712739 0 325000 -10.712739 -10.712739 6.7402352e-06 4.9928914e-06 9.0114645e-06 6.2163497e-06 -10.712739 0 325028 -10.712739 -10.712739 -2.8548509e-06 -2.9575657e-06 -4.4423662e-06 -1.1646209e-06 -10.712739 0 Loop time of 3.27583 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7121103277 -10.7127392582 -10.7127392582 Force two-norm initial, final = 0.098946 1.44418e-08 Force max component initial, final = 0.0961574 1.16921e-08 Final line search alpha, max atom move = 1 1.16921e-08 Iterations, force evaluations = 532 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7731 | 2.7731 | 2.7731 | 0.0 | 84.65 Neigh | 0.048662 | 0.048662 | 0.048662 | 0.0 | 1.49 Comm | 0.17495 | 0.17495 | 0.17495 | 0.0 | 5.34 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.03 Other | | 0.2779 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 22 Dangerous builds = 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 : 325028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325028 -10.705795 -10.705795 10.378496 -4.0298925 1.3132955 33.852086 -10.705795 0 325100 -10.70633 -10.70633 -0.48931717 -0.10160499 -0.41531843 -0.95102808 -10.70633 0 325200 -10.706335 -10.706335 0.0088412089 0.027982056 0.0028447875 -0.0043032169 -10.706335 0 325300 -10.706335 -10.706335 0.0076330372 0.067906932 -0.02282135 -0.02218647 -10.706335 0 325400 -10.706335 -10.706335 0.00084838294 0.0016070686 0.0001751949 0.00076288532 -10.706335 0 325500 -10.706335 -10.706335 0.0021177671 -0.0036022466 0.0057031538 0.0042523942 -10.706335 0 325600 -10.706335 -10.706335 0.00065985155 0.0014859209 0.00061932517 -0.00012569137 -10.706335 0 325700 -10.706335 -10.706335 0.0020002382 -0.0023053821 0.0021317179 0.0061743787 -10.706335 0 325800 -10.706335 -10.706335 -7.9810965e-05 0.00030734186 6.5237242e-05 -0.000612012 -10.706335 0 325900 -10.706335 -10.706335 -2.8890693e-07 -8.9844295e-07 -2.663934e-06 2.6956561e-06 -10.706335 0 326000 -10.706335 -10.706335 -2.8346601e-09 6.1422968e-09 3.7780281e-10 -1.502408e-08 -10.706335 0 326030 -10.706335 -10.706335 5.6580282e-11 -8.1841501e-11 3.0230436e-10 -5.0722019e-11 -10.706335 0 Loop time of 6.0943 on 1 procs for 1002 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7057949626 -10.7063348503 -10.7063348503 Force two-norm initial, final = 0.0917717 1.57848e-12 Force max component initial, final = 0.0891037 7.96018e-13 Final line search alpha, max atom move = 1 7.96018e-13 Iterations, force evaluations = 1002 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1466 | 5.1466 | 5.1466 | 0.0 | 84.45 Neigh | 0.029338 | 0.029338 | 0.029338 | 0.0 | 0.48 Comm | 0.25238 | 0.25238 | 0.25238 | 0.0 | 4.14 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.01 Modify | 0.001936 | 0.001936 | 0.001936 | 0.0 | 0.03 Other | | 0.6637 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 16 Dangerous builds = 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 : 326030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326030 -10.700363 -10.700363 8.7896228 -3.9299524 0.87376479 29.425056 -10.700363 0 326100 -10.700768 -10.700768 0.39557358 0.065569496 0.57868017 0.54247108 -10.700768 0 326200 -10.700774 -10.700774 0.018467647 0.033841297 0.051105457 -0.029543813 -10.700774 0 326300 -10.700774 -10.700774 0.010180855 0.009314334 0.017147238 0.004080992 -10.700774 0 326400 -10.700774 -10.700774 -0.0015272607 -0.011365341 0.0097985781 -0.0030150194 -10.700774 0 326500 -10.700774 -10.700774 0.0032130441 0.0041720599 0.0012153002 0.0042517722 -10.700774 0 326600 -10.700774 -10.700774 0.00012197532 0.00015045848 -0.0011035752 0.0013190426 -10.700774 0 326700 -10.700774 -10.700774 -0.00034171586 -0.00052102078 -0.00040999437 -9.413243e-05 -10.700774 0 326768 -10.700774 -10.700774 -0.00062651713 -0.00080953883 -0.00020578178 -0.0008642308 -10.700774 0 Loop time of 4.52098 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7003631816 -10.7007742612 -10.7007742612 Force two-norm initial, final = 0.0799157 3.17169e-06 Force max component initial, final = 0.0774863 2.27576e-06 Final line search alpha, max atom move = 1 2.27576e-06 Iterations, force evaluations = 738 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6653 | 3.6653 | 3.6653 | 0.0 | 81.07 Neigh | 0.13145 | 0.13145 | 0.13145 | 0.0 | 2.91 Comm | 0.21064 | 0.21064 | 0.21064 | 0.0 | 4.66 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0014355 | 0.0014355 | 0.0014355 | 0.0 | 0.03 Other | | 0.5119 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 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 : 326768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326768 -10.695842 -10.695842 7.3311212 -3.5666304 1.067701 24.492293 -10.695842 0 326800 -10.696114 -10.696114 -1.7143379 -0.24856633 -3.9578579 -0.93658947 -10.696114 0 326900 -10.696142 -10.696142 0.00043891474 0.0052846989 -0.010525081 0.006557126 -10.696142 0 327000 -10.696142 -10.696142 0.0014084291 -0.012052181 0.0046516252 0.011625844 -10.696142 0 327100 -10.696142 -10.696142 -0.01482645 -0.01685701 -0.01830436 -0.0093179793 -10.696142 0 327200 -10.696142 -10.696142 -0.0011280513 -0.00062464842 -0.0013319793 -0.0014275262 -10.696142 0 327298 -10.696142 -10.696142 -1.0521433e-06 -1.9359063e-06 -6.9218317e-07 -5.2834048e-07 -10.696142 0 Loop time of 3.22309 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 = -10.6958420862 -10.6961422401 -10.6961422401 Force two-norm initial, final = 0.0666916 8.5297e-09 Force max component initial, final = 0.0645228 5.10208e-09 Final line search alpha, max atom move = 1 5.10208e-09 Iterations, force evaluations = 530 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7707 | 2.7707 | 2.7707 | 0.0 | 85.97 Neigh | 0.027996 | 0.027996 | 0.027996 | 0.0 | 0.87 Comm | 0.13356 | 0.13356 | 0.13356 | 0.0 | 4.14 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.021406 | 0.021406 | 0.021406 | 0.0 | 0.66 Other | | 0.2692 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 327298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327298 -10.692275 -10.692275 6.0687503 -2.6373402 0.96871894 19.874872 -10.692275 0 327300 -10.692286 -10.692286 0.53319881 1.6315572 1.4760614 -1.5080221 -10.692286 0 327400 -10.692464 -10.692464 -0.21385905 -0.25924022 0.34786946 -0.73020639 -10.692464 0 327500 -10.692469 -10.692469 0.18029178 0.42407221 0.074548444 0.042254685 -10.692469 0 327600 -10.69247 -10.69247 0.052421973 0.13313057 -0.20175093 0.22588627 -10.69247 0 327700 -10.692471 -10.692471 0.0020499096 0.0070641748 0.010265198 -0.011179644 -10.692471 0 327800 -10.692471 -10.692471 -0.00088720195 0.0014620757 0.0030393291 -0.0071630106 -10.692471 0 327900 -10.692471 -10.692471 -0.00017619733 0.0029306144 0.0023418071 -0.0058010134 -10.692471 0 328000 -10.692471 -10.692471 -4.1468553e-06 -1.2842345e-05 -1.2526743e-05 1.2928522e-05 -10.692471 0 328002 -10.692471 -10.692471 2.91448e-06 3.1704703e-05 3.0997245e-05 -5.3958508e-05 -10.692471 0 Loop time of 4.27887 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.6922751202 -10.6924713192 -10.6924713192 Force two-norm initial, final = 0.0540244 2.10253e-07 Force max component initial, final = 0.0523773 1.422e-07 Final line search alpha, max atom move = 0.5 7.11001e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6297 | 3.6297 | 3.6297 | 0.0 | 84.83 Neigh | 0.048465 | 0.048465 | 0.048465 | 0.0 | 1.13 Comm | 0.15613 | 0.15613 | 0.15613 | 0.0 | 3.65 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0013652 | 0.0013652 | 0.0013652 | 0.0 | 0.03 Other | | 0.4429 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 328002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328002 -10.689641 -10.689641 4.6836419 -1.8195748 0.75025094 15.12025 -10.689641 0 328100 -10.689752 -10.689752 0.097082748 0.012149552 0.57744452 -0.29834583 -10.689752 0 328200 -10.689753 -10.689753 -0.07962801 -0.079088498 -0.10772941 -0.052066122 -10.689753 0 328300 -10.689753 -10.689753 0.0039502579 -0.030000896 0.040736435 0.0011152339 -10.689753 0 328400 -10.689753 -10.689753 -0.014033766 -0.021508041 -0.0086823498 -0.011910907 -10.689753 0 328500 -10.689753 -10.689753 -0.0062580431 -0.0084821234 -0.0015667726 -0.0087252332 -10.689753 0 328600 -10.689753 -10.689753 -0.00084343285 -0.0022655872 0.0008966869 -0.0011613983 -10.689753 0 328700 -10.689753 -10.689753 0.0010609959 0.0038719842 0.00075982983 -0.0014488264 -10.689753 0 328800 -10.689753 -10.689753 3.119163e-05 3.7751756e-05 8.5423166e-05 -2.9600031e-05 -10.689753 0 328848 -10.689753 -10.689753 3.8994178e-06 -5.0613807e-06 1.4570933e-05 2.1887008e-06 -10.689753 0 Loop time of 5.08847 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6896413076 -10.6897529274 -10.6897529274 Force two-norm initial, final = 0.0410263 4.21528e-08 Force max component initial, final = 0.0398591 3.84187e-08 Final line search alpha, max atom move = 1 3.84187e-08 Iterations, force evaluations = 846 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4411 | 4.4411 | 4.4411 | 0.0 | 87.28 Neigh | 0.025904 | 0.025904 | 0.025904 | 0.0 | 0.51 Comm | 0.14457 | 0.14457 | 0.14457 | 0.0 | 2.84 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0016668 | 0.0016668 | 0.0016668 | 0.0 | 0.03 Other | | 0.475 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 328848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328848 -10.687898 -10.687898 2.836815 -1.7603585 0.36198012 9.9088236 -10.687898 0 328900 -10.687945 -10.687945 0.062054156 -0.065661021 0.17544212 0.07638137 -10.687945 0 329000 -10.687946 -10.687946 0.047159594 0.19369071 -0.10879032 0.056578398 -10.687946 0 329100 -10.687947 -10.687947 0.0012908817 -0.0093918571 0.032847403 -0.019582901 -10.687947 0 329200 -10.687947 -10.687947 0.00059226997 -0.0010790373 -0.00084826579 0.003704113 -10.687947 0 329300 -10.687947 -10.687947 4.1892768e-06 -0.00023401827 0.000180682 6.5904095e-05 -10.687947 0 329400 -10.687947 -10.687947 4.42549e-06 1.2468716e-05 7.0953594e-06 -6.2876057e-06 -10.687947 0 329500 -10.687947 -10.687947 2.8399726e-06 1.238002e-06 1.3049327e-06 5.9769832e-06 -10.687947 0 329579 -10.687947 -10.687947 -6.3546774e-08 -1.4823591e-08 -1.2559719e-07 -5.0219539e-08 -10.687947 0 Loop time of 4.37925 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6878975127 -10.6879466063 -10.6879466063 Force two-norm initial, final = 0.0270934 3.6157e-10 Force max component initial, final = 0.026127 3.31209e-10 Final line search alpha, max atom move = 1 3.31209e-10 Iterations, force evaluations = 731 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8992 | 3.8992 | 3.8992 | 0.0 | 89.04 Neigh | 0.022579 | 0.022579 | 0.022579 | 0.0 | 0.52 Comm | 0.099234 | 0.099234 | 0.099234 | 0.0 | 2.27 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0014234 | 0.0014234 | 0.0014234 | 0.0 | 0.03 Other | | 0.3565 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329579 -10.687021 -10.687021 1.7310207 -0.65865433 0.40662698 5.4450894 -10.687021 0 329600 -10.687034 -10.687034 0.01637001 0.55216755 -0.11294908 -0.39010845 -10.687034 0 329700 -10.687035 -10.687035 0.031159906 -0.018691119 0.036601645 0.075569193 -10.687035 0 329800 -10.687036 -10.687036 0.014142 0.013876865 0.00651149 0.022037645 -10.687036 0 329900 -10.687036 -10.687036 0.0084229374 -1.4120496e-06 0.018093571 0.0071766528 -10.687036 0 330000 -10.687036 -10.687036 0.0030645112 0.0037513421 -0.006215175 0.011657366 -10.687036 0 330080 -10.687036 -10.687036 0.00030524905 8.1074878e-05 0.0011510113 -0.00031633906 -10.687036 0 Loop time of 2.9928 on 1 procs for 501 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6870211644 -10.6870356469 -10.6870356469 Force two-norm initial, final = 0.0147814 3.16111e-06 Force max component initial, final = 0.0143594 3.03558e-06 Final line search alpha, max atom move = 1 3.03558e-06 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6278 | 2.6278 | 2.6278 | 0.0 | 87.80 Neigh | 0.022539 | 0.022539 | 0.022539 | 0.0 | 0.75 Comm | 0.095381 | 0.095381 | 0.095381 | 0.0 | 3.19 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.03 Other | | 0.2459 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 330080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330080 -10.687004 -10.687004 0.25595431 0.00025824775 0.19427834 0.57332635 -10.687004 0 330100 -10.687006 -10.687006 0.012893767 0.018696957 0.0085571956 0.01142715 -10.687006 0 330200 -10.687006 -10.687006 0.01709654 -0.009263995 -0.012889403 0.073443019 -10.687006 0 330300 -10.687006 -10.687006 0.013616219 0.001111812 0.02494237 0.014794476 -10.687006 0 330400 -10.687006 -10.687006 0.00054532803 -0.00017193326 0.0029407041 -0.0011327867 -10.687006 0 330500 -10.687006 -10.687006 0.00073948141 -0.00076256021 0.0016962133 0.0012847912 -10.687006 0 330600 -10.687006 -10.687006 -0.00040765019 -0.00053212941 -0.00035845988 -0.00033236128 -10.687006 0 330700 -10.687006 -10.687006 7.3747099e-05 0.00014452113 0.00017170669 -9.4986528e-05 -10.687006 0 330786 -10.687006 -10.687006 -8.599709e-08 6.7683747e-08 -7.1264504e-07 3.8697003e-07 -10.687006 0 Loop time of 4.16916 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6870043408 -10.6870056817 -10.6870056817 Force two-norm initial, final = 0.0017863 1.0581e-07 Force max component initial, final = 0.00151206 2.06677e-08 Final line search alpha, max atom move = 0.5 1.03339e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6957 | 3.6957 | 3.6957 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081887 | 0.081887 | 0.081887 | 0.0 | 1.96 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.03 Other | | 0.3899 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330786 -10.687842 -10.687842 -1.3870415 0.59666218 -0.18919658 -4.5685901 -10.687842 0 330800 -10.687851 -10.687851 0.093380191 -0.021050445 0.18063296 0.12055806 -10.687851 0 330900 -10.687854 -10.687854 -0.034208209 -0.036548825 -0.12300876 0.056932959 -10.687854 0 331000 -10.687854 -10.687854 0.019579696 0.022692236 0.080699355 -0.044652505 -10.687854 0 331100 -10.687854 -10.687854 -0.00024015196 -0.00068471866 0.00061337532 -0.00064911254 -10.687854 0 331173 -10.687854 -10.687854 0.00021460179 0.00082887367 0.00083917291 -0.0010242412 -10.687854 0 Loop time of 2.28892 on 1 procs for 387 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6878421438 -10.6878536892 -10.6878536892 Force two-norm initial, final = 0.0124217 4.14945e-06 Force max component initial, final = 0.0120491 2.70131e-06 Final line search alpha, max atom move = 1 2.70131e-06 Iterations, force evaluations = 387 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9338 | 1.9338 | 1.9338 | 0.0 | 84.49 Neigh | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.05 Comm | 0.1115 | 0.1115 | 0.1115 | 0.0 | 4.87 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.017054 | 0.017054 | 0.017054 | 0.0 | 0.75 Other | | 0.2253 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331173 -10.689546 -10.689546 -2.5977064 1.597264 -0.30107905 -9.0893041 -10.689546 0 331200 -10.689586 -10.689586 0.4037913 0.27854544 0.26639298 0.66643548 -10.689586 0 331300 -10.68959 -10.68959 -0.04267803 -0.063226077 -0.056439073 -0.0083689395 -10.68959 0 331400 -10.68959 -10.68959 -0.0148191 -0.084886648 -0.017781274 0.058210621 -10.68959 0 331500 -10.68959 -10.68959 0.014298392 0.012679905 0.03758976 -0.0073744896 -10.68959 0 331600 -10.68959 -10.68959 -0.003369485 -0.0038993718 0.0011580425 -0.0073671257 -10.68959 0 331700 -10.68959 -10.68959 -9.500054e-06 -6.0485499e-06 -8.3989946e-06 -1.4052618e-05 -10.68959 0 331800 -10.68959 -10.68959 -6.3044021e-06 -2.3257354e-06 -7.8897202e-06 -8.6977508e-06 -10.68959 0 331841 -10.68959 -10.68959 -3.9461412e-07 1.1897302e-07 7.1268675e-08 -1.3740841e-06 -10.68959 0 Loop time of 3.95544 on 1 procs for 668 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6895461252 -10.689589953 -10.689589953 Force two-norm initial, final = 0.0248392 3.68271e-09 Force max component initial, final = 0.0239702 3.62373e-09 Final line search alpha, max atom move = 1 3.62373e-09 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2717 | 3.2717 | 3.2717 | 0.0 | 82.71 Neigh | 0.003238 | 0.003238 | 0.003238 | 0.0 | 0.08 Comm | 0.28081 | 0.28081 | 0.28081 | 0.0 | 7.10 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.03 Other | | 0.3982 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 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 : 331841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331841 -10.692146 -10.692146 -4.4029924 1.5796034 -0.66683493 -14.121746 -10.692146 0 331900 -10.692248 -10.692248 -0.46694451 -1.2061442 -0.42886726 0.23417793 -10.692248 0 332000 -10.69225 -10.69225 -0.071381641 -0.16879544 -0.023578965 -0.021770521 -10.69225 0 332100 -10.69225 -10.69225 -0.038311279 -0.025382395 -0.081977887 -0.0075735545 -10.69225 0 332200 -10.69225 -10.69225 -2.7338676e-06 -0.014831548 -0.0011088385 0.015932185 -10.69225 0 332275 -10.69225 -10.69225 -0.00088911904 -0.00051853754 -0.0010216268 -0.0011271928 -10.69225 0 Loop time of 2.61416 on 1 procs for 434 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6921455984 -10.6922504196 -10.6922504196 Force two-norm initial, final = 0.0382426 4.28311e-06 Force max component initial, final = 0.0372365 2.97218e-06 Final line search alpha, max atom move = 1 2.97218e-06 Iterations, force evaluations = 434 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3236 | 2.3236 | 2.3236 | 0.0 | 88.89 Neigh | 0.026806 | 0.026806 | 0.026806 | 0.0 | 1.03 Comm | 0.073035 | 0.073035 | 0.073035 | 0.0 | 2.79 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.03 Other | | 0.1897 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 332275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332275 -10.69568 -10.69568 -5.9842903 1.7603592 -1.0432812 -18.669949 -10.69568 0 332300 -10.695841 -10.695841 -0.28669846 0.47582035 -0.63491621 -0.70099953 -10.695841 0 332400 -10.695862 -10.695862 -0.25481691 -1.2977337 0.26058163 0.27270132 -10.695862 0 332500 -10.695866 -10.695866 -0.038792424 -0.1172831 -0.1136605 0.11456633 -10.695866 0 332600 -10.695866 -10.695866 -0.034564274 0.10281806 -0.078578822 -0.12793206 -10.695866 0 332700 -10.695866 -10.695866 -0.025407079 -0.029703558 -0.019796637 -0.026721043 -10.695866 0 332800 -10.695866 -10.695866 0.0027166772 0.0070303081 0.0040097602 -0.0028900368 -10.695866 0 332900 -10.695866 -10.695866 -4.4723802e-05 -8.2901423e-05 -0.00019299166 0.00014172168 -10.695866 0 332981 -10.695866 -10.695866 -5.2935312e-09 -1.4548299e-07 2.0363865e-07 -7.4036258e-08 -10.695866 0 Loop time of 4.28828 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6956799524 -10.6958657996 -10.6958657996 Force two-norm initial, final = 0.050495 2.87949e-08 Force max component initial, final = 0.0492177 6.14979e-09 Final line search alpha, max atom move = 0.5 3.0749e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7033 | 3.7033 | 3.7033 | 0.0 | 86.36 Neigh | 0.10954 | 0.10954 | 0.10954 | 0.0 | 2.55 Comm | 0.18515 | 0.18515 | 0.18515 | 0.0 | 4.32 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.03 Other | | 0.2887 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 332981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332981 -10.700158 -10.700158 -6.7884454 2.7319676 -0.77340992 -22.323894 -10.700158 0 333000 -10.700385 -10.700385 -1.155493 -0.57168965 -2.7596147 -0.1351746 -10.700385 0 333100 -10.700428 -10.700428 0.0032911603 0.013703914 0.055859431 -0.059689864 -10.700428 0 333200 -10.700429 -10.700429 0.075388864 0.0085505865 0.026780021 0.19083599 -10.700429 0 333300 -10.700429 -10.700429 0.0024398049 0.0044869322 0.0084090555 -0.005576573 -10.700429 0 333400 -10.700429 -10.700429 8.8591754e-05 0.00019955278 0.00029753786 -0.00023131538 -10.700429 0 333500 -10.700429 -10.700429 0.00010238342 0.00027415837 0.00039837824 -0.00036538637 -10.700429 0 333600 -10.700429 -10.700429 2.9650737e-05 6.9306999e-05 6.0888679e-05 -4.1243469e-05 -10.700429 0 333667 -10.700429 -10.700429 -6.0896717e-06 1.0799074e-05 1.7391269e-05 -4.6459358e-05 -10.700429 0 Loop time of 4.12574 on 1 procs for 686 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.700157876 -10.7004288418 -10.7004288418 Force two-norm initial, final = 0.0605303 1.34486e-07 Force max component initial, final = 0.0588318 1.22439e-07 Final line search alpha, max atom move = 1 1.22439e-07 Iterations, force evaluations = 686 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5304 | 3.5304 | 3.5304 | 0.0 | 85.57 Neigh | 0.067717 | 0.067717 | 0.067717 | 0.0 | 1.64 Comm | 0.10642 | 0.10642 | 0.10642 | 0.0 | 2.58 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.017632 | 0.017632 | 0.017632 | 0.0 | 0.43 Other | | 0.4033 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 333667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333667 -10.705538 -10.705538 -7.8733796 3.14117 -0.72660534 -26.034703 -10.705538 0 333700 -10.705878 -10.705878 -0.9019404 -2.2327989 0.93734014 -1.4103625 -10.705878 0 333800 -10.705912 -10.705912 -0.016749871 -0.10134377 0.0052418044 0.04585235 -10.705912 0 333900 -10.705912 -10.705912 -0.0011697576 -0.0014576095 -0.0033746695 0.0013230062 -10.705912 0 334000 -10.705912 -10.705912 -0.004374207 0.0022129309 0.0013448866 -0.016680439 -10.705912 0 334100 -10.705912 -10.705912 1.3115225e-05 4.7177347e-05 1.1107892e-05 -1.8939565e-05 -10.705912 0 334119 -10.705912 -10.705912 -4.4732178e-05 -4.6955932e-05 -5.3368716e-05 -3.3871886e-05 -10.705912 0 Loop time of 2.75057 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 = -10.7055384002 -10.7059118948 -10.7059118948 Force two-norm initial, final = 0.0705655 2.4525e-07 Force max component initial, final = 0.068587 1.40548e-07 Final line search alpha, max atom move = 1 1.40548e-07 Iterations, force evaluations = 452 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4318 | 2.4318 | 2.4318 | 0.0 | 88.41 Neigh | 0.052279 | 0.052279 | 0.052279 | 0.0 | 1.90 Comm | 0.078086 | 0.078086 | 0.078086 | 0.0 | 2.84 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.03 Other | | 0.1873 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 334119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334119 -10.711759 -10.711759 -8.979301 3.4065091 -1.1305771 -29.213835 -10.711759 0 334200 -10.712231 -10.712231 0.1277896 0.098063046 0.090977348 0.1943284 -10.712231 0 334300 -10.712237 -10.712237 0.14813755 0.057269057 0.07721252 0.30993107 -10.712237 0 334400 -10.712237 -10.712237 0.0025410578 -0.0033683025 -0.00065702963 0.011648506 -10.712237 0 334500 -10.712237 -10.712237 -0.033804509 -0.033246934 -0.033212215 -0.034954379 -10.712237 0 334600 -10.712237 -10.712237 0.0022841905 -0.0003144734 0.0065447104 0.00062233441 -10.712237 0 334700 -10.712237 -10.712237 7.0612974e-05 -0.00028069883 0.00026650298 0.00022603477 -10.712237 0 334800 -10.712237 -10.712237 -5.505097e-05 -8.2472894e-05 -3.0918439e-05 -5.1761576e-05 -10.712237 0 334816 -10.712237 -10.712237 1.252496e-05 1.8415574e-05 3.8996762e-06 1.525963e-05 -10.712237 0 Loop time of 4.19273 on 1 procs for 697 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7117594292 -10.7122367595 -10.7122367595 Force two-norm initial, final = 0.0791767 6.40073e-08 Force max component initial, final = 0.0769314 4.84689e-08 Final line search alpha, max atom move = 1 4.84689e-08 Iterations, force evaluations = 697 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6719 | 3.6719 | 3.6719 | 0.0 | 87.58 Neigh | 0.067661 | 0.067661 | 0.067661 | 0.0 | 1.61 Comm | 0.13966 | 0.13966 | 0.13966 | 0.0 | 3.33 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0013773 | 0.0013773 | 0.0013773 | 0.0 | 0.03 Other | | 0.3119 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334816 -10.718672 -10.718672 -9.7014011 3.3038207 -1.0573857 -31.350638 -10.718672 0 334900 -10.719228 -10.719228 0.067812756 0.060589511 0.16035214 -0.017503387 -10.719228 0 335000 -10.719229 -10.719229 0.0071300777 0.022413939 0.0034962521 -0.0045199584 -10.719229 0 335100 -10.719229 -10.719229 -0.0094680498 -0.015472569 -0.0066175843 -0.0063139962 -10.719229 0 335190 -10.719229 -10.719229 -3.9484213e-07 -6.5200109e-06 7.0626408e-06 -1.7271564e-06 -10.719229 0 Loop time of 2.33783 on 1 procs for 374 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7186719408 -10.719229252 -10.719229252 Force two-norm initial, final = 0.0848601 3.34471e-07 Force max component initial, final = 0.0825218 7.1615e-08 Final line search alpha, max atom move = 0.5 3.58075e-08 Iterations, force evaluations = 374 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9561 | 1.9561 | 1.9561 | 0.0 | 83.67 Neigh | 0.068362 | 0.068362 | 0.068362 | 0.0 | 2.92 Comm | 0.075905 | 0.075905 | 0.075905 | 0.0 | 3.25 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.03 Other | | 0.2366 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 29 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 : 335190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335190 -10.725953 -10.725953 -10.043466 2.6834687 -0.81570349 -31.998163 -10.725953 0 335200 -10.726378 -10.726378 -19.698607 -27.415393 -15.395551 -16.284876 -10.726378 0 335300 -10.726537 -10.726537 -0.19753574 -1.0728189 1.4124741 -0.93226238 -10.726537 0 335400 -10.72654 -10.72654 0.13845403 0.036282783 0.274274 0.10480531 -10.72654 0 335500 -10.72654 -10.72654 -0.010820021 0.0049132796 -0.016472266 -0.020901075 -10.72654 0 335600 -10.726541 -10.726541 0.0032364208 0.0044008831 0.0023130997 0.0029952795 -10.726541 0 335700 -10.726541 -10.726541 0.0027114708 0.0029070198 0.0022358983 0.0029914943 -10.726541 0 335800 -10.726541 -10.726541 6.5339134e-05 4.9721767e-05 9.7818344e-05 4.847729e-05 -10.726541 0 335896 -10.726541 -10.726541 -5.7960665e-10 2.7921403e-09 4.736885e-09 -9.2678452e-09 -10.726541 0 Loop time of 4.28901 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7259533911 -10.7265405267 -10.7265405267 Force two-norm initial, final = 0.0864363 1.97445e-09 Force max component initial, final = 0.0841871 6.05487e-10 Final line search alpha, max atom move = 0.5 3.02743e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5968 | 3.5968 | 3.5968 | 0.0 | 83.86 Neigh | 0.057042 | 0.057042 | 0.057042 | 0.0 | 1.33 Comm | 0.16525 | 0.16525 | 0.16525 | 0.0 | 3.85 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0013995 | 0.0013995 | 0.0013995 | 0.0 | 0.03 Other | | 0.4683 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 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 : 335896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335896 -10.733097 -10.733097 -9.6102986 1.9190855 -0.33173179 -30.418249 -10.733097 0 335900 -10.733401 -10.733401 -8.1811269 -6.7334527 14.8964 -32.706328 -10.733401 0 336000 -10.733626 -10.733626 0.0059072144 -0.5166176 -0.018968081 0.55330733 -10.733626 0 336100 -10.733635 -10.733635 0.07505477 -0.015880951 0.19306896 0.047976299 -10.733635 0 336200 -10.733636 -10.733636 0.011062496 0.10991835 0.16215415 -0.23888502 -10.733636 0 336300 -10.733636 -10.733636 0.0039382255 -0.0077039937 0.011862118 0.0076565523 -10.733636 0 336400 -10.733636 -10.733636 0.0014174284 -0.012675958 0.013114562 0.0038136811 -10.733636 0 336500 -10.733636 -10.733636 0.0016571543 0.0025220153 -0.00020281307 0.0026522606 -10.733636 0 336600 -10.733636 -10.733636 8.2919646e-06 -0.001192417 0.0013540543 -0.00013676139 -10.733636 0 336700 -10.733636 -10.733636 4.2069094e-05 7.7948395e-05 4.5764804e-05 2.4940829e-06 -10.733636 0 336800 -10.733636 -10.733636 -1.9961124e-05 -3.2743289e-05 -2.1140039e-05 -6.0000439e-06 -10.733636 0 336881 -10.733636 -10.733636 -2.4342936e-07 -1.4585492e-07 2.222414e-06 -2.8068472e-06 -10.733636 0 Loop time of 5.99082 on 1 procs for 985 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7330970084 -10.7336361753 -10.7336361753 Force two-norm initial, final = 0.0820438 1.0442e-08 Force max component initial, final = 0.0799935 7.38206e-09 Final line search alpha, max atom move = 1 7.38206e-09 Iterations, force evaluations = 985 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1452 | 5.1452 | 5.1452 | 0.0 | 85.88 Neigh | 0.14483 | 0.14483 | 0.14483 | 0.0 | 2.42 Comm | 0.27797 | 0.27797 | 0.27797 | 0.0 | 4.64 Output | 0.020761 | 0.020761 | 0.020761 | 0.0 | 0.35 Modify | 0.0019789 | 0.0019789 | 0.0019789 | 0.0 | 0.03 Other | | 0.4001 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 51 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336881 -10.739398 -10.739398 -8.3111397 0.70212841 0.4384788 -26.074026 -10.739398 0 336900 -10.739737 -10.739737 2.6237437 3.3556895 1.9314728 2.5840688 -10.739737 0 337000 -10.739797 -10.739797 -0.010473125 0.036952773 -0.030939735 -0.037432412 -10.739797 0 337100 -10.739797 -10.739797 0.040405034 0.0012072052 0.1982025 -0.078194604 -10.739797 0 337200 -10.739797 -10.739797 -0.016765453 -0.032857077 -0.0090015957 -0.0084376853 -10.739797 0 337300 -10.739797 -10.739797 0.011359866 0.013965432 0.0092277552 0.01088641 -10.739797 0 337400 -10.739797 -10.739797 -0.0026988843 -0.0023046703 -0.0044526372 -0.0013393452 -10.739797 0 337500 -10.739797 -10.739797 0.00035023039 -0.00097694039 0.0034670501 -0.0014394185 -10.739797 0 337600 -10.739797 -10.739797 -0.00017215708 -0.00073408686 0.00056384542 -0.00034622979 -10.739797 0 337700 -10.739797 -10.739797 -0.00031555092 0.00039354061 -0.00088329404 -0.00045689934 -10.739797 0 337791 -10.739797 -10.739797 4.5678988e-07 -1.1261494e-06 1.504743e-06 9.9177605e-07 -10.739797 0 Loop time of 5.47095 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7393977528 -10.7397972323 -10.7397972323 Force two-norm initial, final = 0.0702406 5.5986e-09 Force max component initial, final = 0.0685398 3.95419e-09 Final line search alpha, max atom move = 1 3.95419e-09 Iterations, force evaluations = 910 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8166 | 4.8166 | 4.8166 | 0.0 | 88.04 Neigh | 0.11267 | 0.11267 | 0.11267 | 0.0 | 2.06 Comm | 0.13535 | 0.13535 | 0.13535 | 0.0 | 2.47 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0017903 | 0.0017903 | 0.0017903 | 0.0 | 0.03 Other | | 0.4042 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 337791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337791 -10.744006 -10.744006 -6.0149755 -0.92554248 1.5119008 -18.631285 -10.744006 0 337800 -10.744145 -10.744145 -2.0216603 0.42221627 -0.65766075 -5.8295365 -10.744145 0 337900 -10.744195 -10.744195 0.27530143 -0.53096804 0.58056679 0.77630554 -10.744195 0 338000 -10.744205 -10.744205 -0.23206975 0.2565394 -0.097367342 -0.85538131 -10.744205 0 338100 -10.744207 -10.744207 -0.089170186 0.18858507 -0.25266187 -0.20343376 -10.744207 0 338200 -10.744208 -10.744208 0.024941448 0.0085000305 0.065744585 0.00057972824 -10.744208 0 338300 -10.744208 -10.744208 0.00022947309 0.0042569594 -0.018331149 0.014762609 -10.744208 0 338400 -10.744208 -10.744208 -0.011323028 -0.0069240279 0.00072481338 -0.027769869 -10.744208 0 338500 -10.744208 -10.744208 0.0022711031 0.0059153975 -0.0020581681 0.00295608 -10.744208 0 338600 -10.744208 -10.744208 2.1622598e-05 0.001777272 -0.00063994773 -0.0010724565 -10.744208 0 338700 -10.744208 -10.744208 -0.003422748 -0.00057677247 -0.0045417281 -0.0051497434 -10.744208 0 338800 -10.744208 -10.744208 5.1578934e-05 0.0019600114 -0.0024672438 0.00066196921 -10.744208 0 338900 -10.744208 -10.744208 0.00046915888 0.0004847096 0.0004741726 0.00044859444 -10.744208 0 339000 -10.744208 -10.744208 6.1061111e-06 2.9730489e-05 5.4640357e-06 -1.6876192e-05 -10.744208 0 339033 -10.744208 -10.744208 -6.3561205e-07 6.5660553e-07 -6.4626538e-08 -2.4988151e-06 -10.744208 0 Loop time of 7.4243 on 1 procs for 1242 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7440060526 -10.7442079072 -10.7442079072 Force two-norm initial, final = 0.0504086 7.072e-09 Force max component initial, final = 0.0489581 6.56672e-09 Final line search alpha, max atom move = 1 6.56672e-09 Iterations, force evaluations = 1242 2481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2567 | 6.2567 | 6.2567 | 0.0 | 84.27 Neigh | 0.092193 | 0.092193 | 0.092193 | 0.0 | 1.24 Comm | 0.2854 | 0.2854 | 0.2854 | 0.0 | 3.84 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.01 Modify | 0.002496 | 0.002496 | 0.002496 | 0.0 | 0.03 Other | | 0.7871 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 339033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339033 -10.746175 -10.746175 -2.8435516 -2.773797 2.7940232 -8.5508811 -10.746175 0 339100 -10.746221 -10.746221 0.07720049 0.080389626 -0.11301319 0.26422503 -10.746221 0 339200 -10.746222 -10.746222 0.0016694609 -0.0049585244 0.015074546 -0.0051076389 -10.746222 0 339300 -10.746222 -10.746222 0.010761612 0.018100129 0.034378955 -0.020194249 -10.746222 0 339400 -10.746222 -10.746222 -8.2594607e-05 -0.00096568391 0.00095981309 -0.000241913 -10.746222 0 339500 -10.746222 -10.746222 -0.00019489397 -0.00084052178 0.00012343471 0.00013240515 -10.746222 0 339600 -10.746222 -10.746222 8.1088264e-05 0.00024965403 -2.033562e-05 1.3946379e-05 -10.746222 0 339700 -10.746222 -10.746222 -4.4859666e-05 -5.3422442e-05 -3.7980987e-05 -4.3175568e-05 -10.746222 0 339739 -10.746222 -10.746222 -1.8427985e-09 -1.346334e-08 -7.2123222e-09 1.5147266e-08 -10.746222 0 Loop time of 4.21637 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7461754061 -10.7462222492 -10.7462222492 Force two-norm initial, final = 0.0253154 4.75765e-09 Force max component initial, final = 0.0224642 1.15109e-09 Final line search alpha, max atom move = 0.5 5.75544e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5177 | 3.5177 | 3.5177 | 0.0 | 83.43 Neigh | 0.0042188 | 0.0042188 | 0.0042188 | 0.0 | 0.10 Comm | 0.1763 | 0.1763 | 0.1763 | 0.0 | 4.18 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.03802 | 0.03802 | 0.03802 | 0.0 | 0.90 Other | | 0.4799 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339739 -10.745634 -10.745634 0.71075533 -4.5220212 4.0399804 2.6143068 -10.745634 0 339800 -10.745643 -10.745643 0.069464839 -0.14762772 -0.20222595 0.55824819 -10.745643 0 339900 -10.745644 -10.745644 0.013765417 0.073583118 -0.044076302 0.011789434 -10.745644 0 340000 -10.745644 -10.745644 0.0096413971 0.030049242 0.0088138156 -0.0099388661 -10.745644 0 340100 -10.745644 -10.745644 0.00028432722 -0.0012015443 -0.0014696089 0.0035241348 -10.745644 0 340200 -10.745644 -10.745644 -3.8079029e-05 -0.00010659093 -4.994907e-05 4.230291e-05 -10.745644 0 340300 -10.745644 -10.745644 -3.786302e-06 1.5995721e-06 -2.4515858e-06 -1.0506892e-05 -10.745644 0 340347 -10.745644 -10.745644 1.0583502e-07 2.1534854e-07 -6.9231578e-08 1.7138809e-07 -10.745644 0 Loop time of 3.60488 on 1 procs for 608 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7456335711 -10.7456437466 -10.7456437466 Force two-norm initial, final = 0.017512 8.28777e-10 Force max component initial, final = 0.0118786 5.65769e-10 Final line search alpha, max atom move = 1 5.65769e-10 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2461 | 3.2461 | 3.2461 | 0.0 | 90.05 Neigh | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.03 Comm | 0.10299 | 0.10299 | 0.10299 | 0.0 | 2.86 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.03 Other | | 0.2534 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 340347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340347 -10.742712 -10.742712 3.9794381 -5.8417332 4.9796245 12.800423 -10.742712 0 340400 -10.742796 -10.742796 -1.0914513 -1.7437335 -0.37161689 -1.1590034 -10.742796 0 340500 -10.742802 -10.742802 -0.15813064 -0.33625613 0.0088603018 -0.1469961 -10.742802 0 340600 -10.742802 -10.742802 -0.21020994 -0.17322445 -0.30952545 -0.14787994 -10.742802 0 340700 -10.742803 -10.742803 -0.00011631733 -0.45682891 0.6749661 -0.21848613 -10.742803 0 340800 -10.742803 -10.742803 0.0019830554 0.00090413341 0.0048643307 0.00018070196 -10.742803 0 340900 -10.742803 -10.742803 8.0216541e-05 -0.00025231484 0.00073414839 -0.00024118392 -10.742803 0 340945 -10.742803 -10.742803 -2.280504e-06 -8.4025485e-06 -3.2111509e-06 4.7721875e-06 -10.742803 0 Loop time of 3.56294 on 1 procs for 598 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7427117535 -10.742802948 -10.742802948 Force two-norm initial, final = 0.0399602 3.05818e-08 Force max component initial, final = 0.0336255 2.20799e-08 Final line search alpha, max atom move = 1 2.20799e-08 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9052 | 2.9052 | 2.9052 | 0.0 | 81.54 Neigh | 0.02355 | 0.02355 | 0.02355 | 0.0 | 0.66 Comm | 0.12339 | 0.12339 | 0.12339 | 0.0 | 3.46 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.03 Other | | 0.5094 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 340945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340945 -10.73818 -10.73818 6.6038652 -6.3663259 5.5236224 20.654299 -10.73818 0 341000 -10.738393 -10.738393 0.20371304 0.095030773 0.26787363 0.24823471 -10.738393 0 341100 -10.738395 -10.738395 0.19117548 0.16240026 0.11906957 0.2920566 -10.738395 0 341200 -10.738396 -10.738396 0.1091816 0.093580505 0.21037812 0.023586173 -10.738396 0 341300 -10.738397 -10.738397 0.0076631496 0.03310388 -0.013845357 0.0037309254 -10.738397 0 341400 -10.738398 -10.738398 0.023415453 -0.0081913976 0.070185329 0.0082524281 -10.738398 0 341500 -10.738398 -10.738398 0.0025471822 -0.0048257298 0.0037369059 0.0087303706 -10.738398 0 341600 -10.738398 -10.738398 -0.0026671679 -0.0041700565 -0.0024700998 -0.0013613475 -10.738398 0 341662 -10.738398 -10.738398 6.29587e-05 9.3399586e-05 0.00016244703 -6.6970517e-05 -10.738398 0 Loop time of 4.28002 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7381800104 -10.7383976371 -10.7383976371 Force two-norm initial, final = 0.059836 1.14095e-06 Force max component initial, final = 0.0542648 4.26846e-07 Final line search alpha, max atom move = 1 4.26846e-07 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6079 | 3.6079 | 3.6079 | 0.0 | 84.30 Neigh | 0.046167 | 0.046167 | 0.046167 | 0.0 | 1.08 Comm | 0.078669 | 0.078669 | 0.078669 | 0.0 | 1.84 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.017738 | 0.017738 | 0.017738 | 0.0 | 0.41 Other | | 0.5293 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 341662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341662 -10.734324 -10.734324 5.8675348 1.0557657 -1.5760632 18.122902 -10.734324 0 341700 -10.734483 -10.734483 -0.26965127 -0.29417204 -0.058336539 -0.45644522 -10.734483 0 341800 -10.73449 -10.73449 -0.013461483 -0.21536936 -0.10959661 0.28458152 -10.73449 0 341900 -10.734491 -10.734491 -0.071999106 -0.15022169 0.057934144 -0.12370977 -10.734491 0 342000 -10.734491 -10.734491 0.02187306 -0.010629731 0.07443508 0.0018138292 -10.734491 0 342100 -10.734491 -10.734491 -0.01395492 -0.023179692 -0.032177122 0.013492055 -10.734491 0 342200 -10.734491 -10.734491 0.0048839161 0.0087594768 0.012518263 -0.006625992 -10.734491 0 342300 -10.734491 -10.734491 -0.0043456525 -0.014657042 -0.007103963 0.0087240473 -10.734491 0 342400 -10.734491 -10.734491 8.8421563e-07 2.9614199e-06 8.7500536e-06 -9.0588266e-06 -10.734491 0 342416 -10.734491 -10.734491 -2.8048113e-06 -7.1531093e-05 5.1103061e-05 1.2013599e-05 -10.734491 0 Loop time of 4.48643 on 1 procs for 754 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.734323572 -10.7344912533 -10.7344912533 Force two-norm initial, final = 0.0490556 3.36967e-07 Force max component initial, final = 0.0476256 1.88021e-07 Final line search alpha, max atom move = 0.5 9.40104e-08 Iterations, force evaluations = 754 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7278 | 3.7278 | 3.7278 | 0.0 | 83.09 Neigh | 0.046229 | 0.046229 | 0.046229 | 0.0 | 1.03 Comm | 0.1614 | 0.1614 | 0.1614 | 0.0 | 3.60 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.017688 | 0.017688 | 0.017688 | 0.0 | 0.39 Other | | 0.533 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 342416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342416 -10.728569 -10.728569 8.4189862 -6.3841666 4.6362006 27.004925 -10.728569 0 342500 -10.728912 -10.728912 -0.43481788 -1.0552547 0.081497992 -0.3306969 -10.728912 0 342600 -10.728921 -10.728921 0.14201235 0.47874174 -0.29930813 0.24660344 -10.728921 0 342700 -10.728923 -10.728923 0.20960119 0.19643697 0.40028267 0.032083928 -10.728923 0 342800 -10.728924 -10.728924 0.038164092 0.092278005 -0.016782613 0.038996883 -10.728924 0 342900 -10.728925 -10.728925 0.01034841 -0.0015551592 0.01778019 0.014820199 -10.728925 0 343000 -10.728925 -10.728925 0.036141583 0.056008158 -0.0031923025 0.055608892 -10.728925 0 343100 -10.728925 -10.728925 0.0011694618 0.0014639661 0.001077445 0.00096697432 -10.728925 0 343200 -10.728925 -10.728925 0.00069213778 -0.00051397228 -0.00028005462 0.0028704402 -10.728925 0 343300 -10.728925 -10.728925 -0.00074814198 0.00081132136 -0.00047175823 -0.0025839891 -10.728925 0 343340 -10.728925 -10.728925 0.00028837037 0.0003198016 0.00020844583 0.00033686367 -10.728925 0 Loop time of 5.54591 on 1 procs for 924 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7285685667 -10.7289246969 -10.7289246969 Force two-norm initial, final = 0.0755664 1.41226e-06 Force max component initial, final = 0.0709827 8.85379e-07 Final line search alpha, max atom move = 1 8.85379e-07 Iterations, force evaluations = 924 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4961 | 4.4961 | 4.4961 | 0.0 | 81.07 Neigh | 0.070831 | 0.070831 | 0.070831 | 0.0 | 1.28 Comm | 0.27009 | 0.27009 | 0.27009 | 0.0 | 4.87 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.01 Modify | 0.0018363 | 0.0018363 | 0.0018363 | 0.0 | 0.03 Other | | 0.7068 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 18 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343340 -10.723097 -10.723097 8.2312756 -5.9825199 4.1960684 26.480278 -10.723097 0 343400 -10.723439 -10.723439 -0.28697018 0.44457732 0.099604786 -1.4050926 -10.723439 0 343500 -10.723443 -10.723443 0.40171021 0.71101155 -0.067275796 0.56139487 -10.723443 0 343600 -10.723444 -10.723444 -0.20208767 -0.038257759 -0.42858089 -0.13942437 -10.723444 0 343700 -10.723445 -10.723445 -0.0073045058 -0.041697399 0.053163042 -0.033379161 -10.723445 0 343800 -10.723445 -10.723445 -0.0025260901 0.0015887209 0.029133334 -0.038300325 -10.723445 0 343900 -10.723445 -10.723445 -8.2715923e-05 0.0004622433 -0.00011920731 -0.00059118377 -10.723445 0 344000 -10.723445 -10.723445 -7.7518356e-05 -1.1577992e-05 -0.00024625333 2.5276258e-05 -10.723445 0 344045 -10.723445 -10.723445 3.6925758e-08 6.1424352e-08 -1.3626117e-07 1.8561409e-07 -10.723445 0 Loop time of 4.24763 on 1 procs for 705 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7230974578 -10.7234449328 -10.7234449328 Force two-norm initial, final = 0.0738565 2.16148e-08 Force max component initial, final = 0.0696262 3.53427e-09 Final line search alpha, max atom move = 1 3.53427e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5679 | 3.5679 | 3.5679 | 0.0 | 84.00 Neigh | 0.07027 | 0.07027 | 0.07027 | 0.0 | 1.65 Comm | 0.14401 | 0.14401 | 0.14401 | 0.0 | 3.39 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.03 Other | | 0.4638 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344045 -10.718152 -10.718152 7.799592 -5.0309243 3.8563767 24.573324 -10.718152 0 344100 -10.718442 -10.718442 0.036598615 0.030289191 0.062265695 0.017240958 -10.718442 0 344200 -10.71845 -10.71845 0.0087940358 0.0010366006 -0.0070892994 0.032434806 -10.71845 0 344300 -10.71845 -10.71845 0.012785885 -0.0037920509 0.051177881 -0.0090281735 -10.71845 0 344400 -10.71845 -10.71845 -0.00065626748 -0.00073318656 -0.00054032562 -0.00069529025 -10.71845 0 344500 -10.71845 -10.71845 -0.00024551176 -0.00059437757 -0.00061309315 0.00047093544 -10.71845 0 344600 -10.71845 -10.71845 1.9140729e-06 8.2145927e-06 7.2315273e-06 -9.7039014e-06 -10.71845 0 344609 -10.71845 -10.71845 -3.6473523e-05 -3.1509777e-05 -6.4360068e-05 -1.3550724e-05 -10.71845 0 Loop time of 3.41369 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7181516167 -10.7184496186 -10.7184496186 Force two-norm initial, final = 0.0682422 1.93449e-07 Force max component initial, final = 0.0646334 1.69324e-07 Final line search alpha, max atom move = 1 1.69324e-07 Iterations, force evaluations = 564 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8485 | 2.8485 | 2.8485 | 0.0 | 83.44 Neigh | 0.025605 | 0.025605 | 0.025605 | 0.0 | 0.75 Comm | 0.15901 | 0.15901 | 0.15901 | 0.0 | 4.66 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.03 Other | | 0.3791 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344609 -10.713972 -10.713972 6.6085008 -4.4966203 2.9690961 21.353027 -10.713972 0 344700 -10.714195 -10.714195 0.57677683 0.34842621 0.49017081 0.89173348 -10.714195 0 344800 -10.714195 -10.714195 0.0023473176 0.00075750447 -0.0053431205 0.011627569 -10.714195 0 344900 -10.714195 -10.714195 0.033753738 0.033311739 0.038768065 0.029181409 -10.714195 0 345000 -10.714195 -10.714195 -0.0092086798 -0.0098344302 0.0013108472 -0.019102456 -10.714195 0 345100 -10.714195 -10.714195 -0.0002089143 -0.0034522485 0.0039762699 -0.0011507644 -10.714195 0 345200 -10.714195 -10.714195 0.0040662295 -0.0060830721 0.014257783 0.004023978 -10.714195 0 345300 -10.714195 -10.714195 -0.00078155045 -0.001646362 -0.00011038711 -0.00058790229 -10.714195 0 345322 -10.714195 -10.714195 2.553898e-05 -1.9990421e-05 -4.0592842e-05 0.0001372002 -10.714195 0 Loop time of 4.31658 on 1 procs for 713 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.71397239 -10.7141951624 -10.7141951624 Force two-norm initial, final = 0.0591955 6.27156e-07 Force max component initial, final = 0.0561813 3.60972e-07 Final line search alpha, max atom move = 0.5 1.80486e-07 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7057 | 3.7057 | 3.7057 | 0.0 | 85.85 Neigh | 0.0086193 | 0.0086193 | 0.0086193 | 0.0 | 0.20 Comm | 0.12369 | 0.12369 | 0.12369 | 0.0 | 2.87 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.021883 | 0.021883 | 0.021883 | 0.0 | 0.51 Other | | 0.4565 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 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 : 345322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345322 -10.710675 -10.710675 5.2557948 -3.5851047 2.2823579 17.070131 -10.710675 0 345400 -10.710821 -10.710821 0.15071637 0.76633112 -0.69378632 0.3796043 -10.710821 0 345500 -10.710821 -10.710821 0.0045142429 0.051827411 -0.092347807 0.054063124 -10.710821 0 345600 -10.710821 -10.710821 -0.014559715 -0.012986494 -0.033020185 0.0023275337 -10.710821 0 345700 -10.710821 -10.710821 -0.0021695726 -0.01413729 0.018152885 -0.010524313 -10.710821 0 345800 -10.710821 -10.710821 0.00016873751 0.00054218611 -0.00077394988 0.00073797631 -10.710821 0 345900 -10.710821 -10.710821 -2.4763568e-07 -3.3733571e-07 1.2648335e-06 -1.6704049e-06 -10.710821 0 345948 -10.710821 -10.710821 -3.205407e-07 -2.577035e-07 -4.8945087e-07 -2.1446774e-07 -10.710821 0 Loop time of 3.75434 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7106749644 -10.7108214995 -10.7108214995 Force two-norm initial, final = 0.0472869 2.17594e-09 Force max component initial, final = 0.0449257 1.28842e-09 Final line search alpha, max atom move = 1 1.28842e-09 Iterations, force evaluations = 626 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2582 | 3.2582 | 3.2582 | 0.0 | 86.78 Neigh | 0.024773 | 0.024773 | 0.024773 | 0.0 | 0.66 Comm | 0.083809 | 0.083809 | 0.083809 | 0.0 | 2.23 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.03 Other | | 0.3861 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345948 -10.708317 -10.708317 3.862119 -2.4034013 1.6341115 12.355647 -10.708317 0 346000 -10.708391 -10.708391 0.18208583 -0.031011607 0.29537348 0.28189562 -10.708391 0 346100 -10.708393 -10.708393 0.0038942524 0.10517847 -0.044141513 -0.049354197 -10.708393 0 346200 -10.708395 -10.708395 0.20485012 0.28403878 0.14127235 0.18923923 -10.708395 0 346300 -10.708395 -10.708395 -0.0088321933 -0.005317334 -0.020650666 -0.00052857971 -10.708395 0 346400 -10.708395 -10.708395 0.000579817 0.0005499237 0.00054078637 0.00064874092 -10.708395 0 346500 -10.708395 -10.708395 0.00020103334 0.00063717127 0.001061773 -0.0010958443 -10.708395 0 346600 -10.708395 -10.708395 -0.00017410672 -0.00012851837 -0.00018683352 -0.00020696827 -10.708395 0 346655 -10.708395 -10.708395 1.2968625e-07 2.7068688e-08 1.8720934e-07 1.7478072e-07 -10.708395 0 Loop time of 4.23906 on 1 procs for 707 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7083168932 -10.7083948361 -10.7083948361 Force two-norm initial, final = 0.0341328 1.19014e-08 Force max component initial, final = 0.0325259 2.29994e-09 Final line search alpha, max atom move = 0.5 1.14997e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4992 | 3.4992 | 3.4992 | 0.0 | 82.55 Neigh | 0.024688 | 0.024688 | 0.024688 | 0.0 | 0.58 Comm | 0.22537 | 0.22537 | 0.22537 | 0.0 | 5.32 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.021737 | 0.021737 | 0.021737 | 0.0 | 0.51 Other | | 0.4678 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346655 -10.706902 -10.706902 2.3264377 -1.4506594 0.98525283 7.4447198 -10.706902 0 346700 -10.70693 -10.70693 0.068602444 -0.0905794 -0.39684573 0.69323246 -10.70693 0 346800 -10.706931 -10.706931 0.011429963 0.023822595 -0.0042195548 0.01468685 -10.706931 0 346900 -10.706931 -10.706931 -0.0041526849 -0.0053171009 -0.0020237918 -0.005117162 -10.706931 0 347000 -10.706931 -10.706931 0.0040919233 0.0019434375 -0.0004920487 0.010824381 -10.706931 0 347050 -10.706931 -10.706931 -0.00016729748 -0.00028233333 -0.0002778583 5.8299191e-05 -10.706931 0 Loop time of 2.36172 on 1 procs for 395 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7069016412 -10.7069306102 -10.7069306102 Force two-norm initial, final = 0.0205809 1.15556e-06 Force max component initial, final = 0.0196016 7.43462e-07 Final line search alpha, max atom move = 1 7.43462e-07 Iterations, force evaluations = 395 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9551 | 1.9551 | 1.9551 | 0.0 | 82.78 Neigh | 0.0021689 | 0.0021689 | 0.0021689 | 0.0 | 0.09 Comm | 0.05485 | 0.05485 | 0.05485 | 0.0 | 2.32 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.03 Other | | 0.3487 | | | 14.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347050 -10.706431 -10.706431 0.38095861 -0.77720851 -0.12756787 2.0476522 -10.706431 0 347100 -10.706435 -10.706435 -0.1306221 -0.25298809 -0.072990979 -0.065887224 -10.706435 0 347200 -10.706435 -10.706435 0.0594203 0.037941694 0.077659509 0.062659696 -10.706435 0 347300 -10.706435 -10.706435 -0.012312275 -0.012787179 -0.019744703 -0.0044049448 -10.706435 0 347400 -10.706435 -10.706435 -0.0051996989 -0.0052098461 0.0027709448 -0.013160195 -10.706435 0 347500 -10.706435 -10.706435 -0.0057068736 -0.0082421252 -0.0065883991 -0.0022900964 -10.706435 0 347600 -10.706435 -10.706435 -6.2085891e-05 -0.00017450557 -3.8924414e-05 2.7172308e-05 -10.706435 0 347628 -10.706435 -10.706435 3.3078259e-05 4.9465048e-05 4.4162804e-05 5.6069236e-06 -10.706435 0 Loop time of 3.46849 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7064307799 -10.7064346886 -10.7064346886 Force two-norm initial, final = 0.00598585 1.83918e-07 Force max component initial, final = 0.00539193 1.30257e-07 Final line search alpha, max atom move = 1 1.30257e-07 Iterations, force evaluations = 578 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9191 | 2.9191 | 2.9191 | 0.0 | 84.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097898 | 0.097898 | 0.097898 | 0.0 | 2.82 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.03 Other | | 0.4502 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347628 -10.706921 -10.706921 -0.75626659 0.33357198 0.024582361 -2.6269541 -10.706921 0 347700 -10.706924 -10.706924 -0.011786266 0.026130637 -0.00099315168 -0.060496283 -10.706924 0 347800 -10.706925 -10.706925 -0.043943992 -0.068133367 -0.010549621 -0.053148988 -10.706925 0 347900 -10.706925 -10.706925 -6.9804706e-05 5.3508824e-05 -0.00029852534 3.5602397e-05 -10.706925 0 347983 -10.706925 -10.706925 -2.8072173e-08 -1.1913402e-06 1.6212462e-06 -5.1412245e-07 -10.706925 0 Loop time of 2.12334 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7069208961 -10.70692457 -10.70692457 Force two-norm initial, final = 0.00712001 8.18249e-08 Force max component initial, final = 0.00691752 1.9746e-08 Final line search alpha, max atom move = 0.5 9.87299e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7641 | 1.7641 | 1.7641 | 0.0 | 83.08 Neigh | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.05 Comm | 0.15156 | 0.15156 | 0.15156 | 0.0 | 7.14 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.00 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.03 Other | | 0.2058 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347983 -10.708358 -10.708358 -2.2378982 1.3021246 -0.93311344 -7.0827056 -10.708358 0 348000 -10.708381 -10.708381 -1.220623 -1.355284 -0.45852659 -1.8480583 -10.708381 0 348100 -10.708385 -10.708385 -0.0066121717 0.017402595 0.0087997117 -0.046038822 -10.708385 0 348200 -10.708385 -10.708385 -0.026623605 0.038915826 -0.044762983 -0.074023658 -10.708385 0 348300 -10.708385 -10.708385 -0.016348228 -0.015952275 -0.0062328289 -0.026859579 -10.708385 0 348400 -10.708385 -10.708385 0.00023793337 0.00063604531 -0.00017078526 0.00024854005 -10.708385 0 348489 -10.708385 -10.708385 0.00020692369 -0.00026801188 0.00035137064 0.00053741232 -10.708385 0 Loop time of 3.03925 on 1 procs for 506 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7083580948 -10.708384725 -10.708384725 Force two-norm initial, final = 0.0195237 1.85306e-06 Force max component initial, final = 0.0186501 1.41512e-06 Final line search alpha, max atom move = 1 1.41512e-06 Iterations, force evaluations = 506 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.661 | 2.661 | 2.661 | 0.0 | 87.56 Neigh | 0.0021329 | 0.0021329 | 0.0021329 | 0.0 | 0.07 Comm | 0.095596 | 0.095596 | 0.095596 | 0.0 | 3.15 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.02143 | 0.02143 | 0.02143 | 0.0 | 0.71 Other | | 0.2589 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 348489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348489 -10.710727 -10.710727 -3.6415532 2.1746363 -1.5203753 -11.578921 -10.710727 0 348500 -10.710783 -10.710783 3.2443758 0.58370382 5.2247198 3.9247037 -10.710783 0 348600 -10.710795 -10.710795 -0.055793099 -0.43325546 0.61922217 -0.35334601 -10.710795 0 348700 -10.710797 -10.710797 0.12108509 0.35819834 0.29290243 -0.28784551 -10.710797 0 348800 -10.710798 -10.710798 0.036873961 0.12318037 -0.014286173 0.0017276892 -10.710798 0 348900 -10.710798 -10.710798 -0.0072962341 -0.0024677519 -0.0097188236 -0.0097021269 -10.710798 0 349000 -10.710798 -10.710798 -0.0054035184 0.0017560571 -0.00032628097 -0.017640331 -10.710798 0 349100 -10.710798 -10.710798 -2.2861654e-06 -2.384531e-05 2.8451162e-05 -1.1464348e-05 -10.710798 0 349195 -10.710798 -10.710798 -3.7085559e-08 -4.3181611e-08 -4.4012315e-08 -2.4062752e-08 -10.710798 0 Loop time of 4.24518 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7107265611 -10.7107977104 -10.7107977104 Force two-norm initial, final = 0.0319307 8.07143e-09 Force max component initial, final = 0.0304863 1.65176e-09 Final line search alpha, max atom move = 0.5 8.25882e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6536 | 3.6536 | 3.6536 | 0.0 | 86.06 Neigh | 0.02366 | 0.02366 | 0.02366 | 0.0 | 0.56 Comm | 0.12299 | 0.12299 | 0.12299 | 0.0 | 2.90 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.00 Modify | 0.0014057 | 0.0014057 | 0.0014057 | 0.0 | 0.03 Other | | 0.4433 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 349195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349195 -10.714006 -10.714006 -4.8476277 3.231155 -2.069029 -15.705009 -10.714006 0 349200 -10.714093 -10.714093 3.9839201 6.8787938 7.424715 -2.3517484 -10.714093 0 349300 -10.714139 -10.714139 -0.021260008 -0.043102469 0.022946862 -0.043624418 -10.714139 0 349400 -10.714139 -10.714139 -0.046019837 -0.10957418 -0.018675975 -0.0098093608 -10.714139 0 349500 -10.714139 -10.714139 0.0026852208 -0.00075183007 0.0030831584 0.005724334 -10.714139 0 349600 -10.714139 -10.714139 -3.4505427e-05 4.8658097e-05 0.00013220152 -0.0002843759 -10.714139 0 349700 -10.714139 -10.714139 -0.00012774661 -2.1449452e-05 -0.00012352942 -0.00023826095 -10.714139 0 349800 -10.714139 -10.714139 -7.5379964e-07 4.8069911e-06 -3.334065e-06 -3.734325e-06 -10.714139 0 349900 -10.714139 -10.714139 -9.6715821e-11 1.0548087e-10 -1.5762958e-09 1.1806675e-09 -10.714139 0 349906 -10.714139 -10.714139 -3.0702618e-10 -3.5113503e-09 -1.6648666e-08 1.9238938e-08 -10.714139 0 Loop time of 4.30832 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7140062057 -10.7141386472 -10.7141386472 Force two-norm initial, final = 0.0434494 2.5535e-10 Force max component initial, final = 0.0413429 5.88879e-11 Final line search alpha, max atom move = 0.5 2.9444e-11 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.748 | 3.748 | 3.748 | 0.0 | 86.99 Neigh | 0.044249 | 0.044249 | 0.044249 | 0.0 | 1.03 Comm | 0.18487 | 0.18487 | 0.18487 | 0.0 | 4.29 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 0.03 Other | | 0.3295 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 349906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349906 -10.718152 -10.718152 -6.0166626 3.9789125 -2.638255 -19.390645 -10.718152 0 350000 -10.718352 -10.718352 0.16964636 0.33131675 0.0021468729 0.17547544 -10.718352 0 350100 -10.718356 -10.718356 0.0037142725 -0.050231233 0.0005978749 0.060776175 -10.718356 0 350200 -10.718357 -10.718357 -0.0022453639 -0.038883978 0.033791173 -0.0016432871 -10.718357 0 350300 -10.718357 -10.718357 0.0010661391 0.0055453294 0.0049729658 -0.0073198778 -10.718357 0 350400 -10.718357 -10.718357 -0.00073075592 0.00071380822 0.00058060427 -0.0034866803 -10.718357 0 350500 -10.718357 -10.718357 -0.00055189169 0.00038074833 0.00036642659 -0.00240285 -10.718357 0 350600 -10.718357 -10.718357 -5.0371981e-05 -2.350188e-05 -2.1033727e-05 -0.00010658034 -10.718357 0 350700 -10.718357 -10.718357 8.8377549e-06 -5.2159009e-06 2.7808156e-05 3.9210093e-06 -10.718357 0 350791 -10.718357 -10.718357 -1.0960115e-07 -1.6056335e-08 -1.8073052e-07 -1.3201661e-07 -10.718357 0 Loop time of 5.35053 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7181517777 -10.7183567907 -10.7183567907 Force two-norm initial, final = 0.0536712 1.66221e-09 Force max component initial, final = 0.0510336 4.75548e-10 Final line search alpha, max atom move = 1 4.75548e-10 Iterations, force evaluations = 885 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6447 | 4.6447 | 4.6447 | 0.0 | 86.81 Neigh | 0.069759 | 0.069759 | 0.069759 | 0.0 | 1.30 Comm | 0.11372 | 0.11372 | 0.11372 | 0.0 | 2.13 Output | 0.016616 | 0.016616 | 0.016616 | 0.0 | 0.31 Modify | 0.022198 | 0.022198 | 0.022198 | 0.0 | 0.41 Other | | 0.4836 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350791 -10.723041 -10.723041 -7.2404607 4.151606 -3.4217154 -22.451273 -10.723041 0 350800 -10.723228 -10.723228 -1.4036345 -0.39772087 0.026797205 -3.83998 -10.723228 0 350900 -10.723307 -10.723307 0.48777655 1.1047765 0.35524247 0.0033107245 -10.723307 0 351000 -10.723315 -10.723315 0.01815571 0.61237317 -0.18421516 -0.37369088 -10.723315 0 351100 -10.723317 -10.723317 -0.0024821524 -0.30379393 -0.12434146 0.42068893 -10.723317 0 351200 -10.723319 -10.723319 0.010603338 0.053757559 -0.063495926 0.041548381 -10.723319 0 351300 -10.72332 -10.72332 0.0032347365 -0.025993165 0.02614661 0.0095507649 -10.72332 0 351400 -10.72332 -10.72332 0.01019671 0.048636577 -0.039789209 0.021742763 -10.72332 0 351500 -10.72332 -10.72332 1.4169104e-05 -6.1762947e-05 8.2233511e-05 2.2036749e-05 -10.72332 0 351530 -10.72332 -10.72332 -2.1315905e-06 -4.5809552e-05 3.5514578e-05 3.9002024e-06 -10.72332 0 Loop time of 4.45466 on 1 procs for 739 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7230408997 -10.7233196049 -10.7233196049 Force two-norm initial, final = 0.062056 5.41913e-07 Force max component initial, final = 0.0590723 1.2048e-07 Final line search alpha, max atom move = 0.5 6.02399e-08 Iterations, force evaluations = 739 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8362 | 3.8362 | 3.8362 | 0.0 | 86.12 Neigh | 0.049605 | 0.049605 | 0.049605 | 0.0 | 1.11 Comm | 0.12449 | 0.12449 | 0.12449 | 0.0 | 2.79 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0014453 | 0.0014453 | 0.0014453 | 0.0 | 0.03 Other | | 0.4426 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 351530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351530 -10.728461 -10.728461 -7.5942224 5.0131788 -3.6899512 -24.105895 -10.728461 0 351600 -10.728782 -10.728782 -0.14190326 -0.26032233 -0.091186446 -0.074200999 -10.728782 0 351700 -10.728787 -10.728787 0.038772232 0.014719472 0.023110937 0.078486286 -10.728787 0 351800 -10.728787 -10.728787 0.017688048 0.075659145 0.025618569 -0.04821357 -10.728787 0 351900 -10.728787 -10.728787 -0.0014933598 -0.00097751961 -0.00093078362 -0.0025717761 -10.728787 0 352000 -10.728787 -10.728787 0.00037311005 0.00043074925 0.00045832992 0.00023025099 -10.728787 0 352100 -10.728787 -10.728787 -3.8656497e-05 -8.906048e-05 -7.941649e-05 5.250748e-05 -10.728787 0 352200 -10.728787 -10.728787 1.9836904e-06 1.7274748e-05 2.1411528e-05 -3.2735205e-05 -10.728787 0 352236 -10.728787 -10.728787 6.2909466e-10 -2.679583e-07 2.1773971e-07 5.2105872e-08 -10.728787 0 Loop time of 4.30209 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7284608979 -10.7287866075 -10.7287866075 Force two-norm initial, final = 0.0669131 4.7552e-09 Force max component initial, final = 0.0634051 1.12238e-09 Final line search alpha, max atom move = 0.5 5.61191e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5964 | 3.5964 | 3.5964 | 0.0 | 83.60 Neigh | 0.071977 | 0.071977 | 0.071977 | 0.0 | 1.67 Comm | 0.20533 | 0.20533 | 0.20533 | 0.0 | 4.77 Output | 0.020608 | 0.020608 | 0.020608 | 0.0 | 0.48 Modify | 0.0013905 | 0.0013905 | 0.0013905 | 0.0 | 0.03 Other | | 0.4063 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 352236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352236 -10.73403 -10.73403 -7.4002854 5.8330885 -4.0062314 -24.027713 -10.73403 0 352300 -10.73435 -10.73435 -1.195756 -0.67106129 -2.3378752 -0.57833138 -10.73435 0 352400 -10.734355 -10.734355 0.33404806 0.20414261 0.31074179 0.48725979 -10.734355 0 352500 -10.734356 -10.734356 0.15719511 -0.026444059 0.2349796 0.26304979 -10.734356 0 352600 -10.734358 -10.734358 -0.050618172 -0.21122727 0.060657833 -0.0012850791 -10.734358 0 352700 -10.734358 -10.734358 -0.078212763 -0.042757355 -0.079337811 -0.11254312 -10.734358 0 352800 -10.734358 -10.734358 -0.0073032073 0.0069956818 -0.012660449 -0.016244855 -10.734358 0 352900 -10.734358 -10.734358 -0.00079299939 0.028348292 -0.029991702 -0.00073558778 -10.734358 0 353000 -10.734358 -10.734358 0.00027112561 9.9886574e-05 0.00044150146 0.00027198879 -10.734358 0 353100 -10.734358 -10.734358 -1.6827731e-05 -4.1389962e-05 -2.1902966e-05 1.2809733e-05 -10.734358 0 353200 -10.734358 -10.734358 -1.3144369e-07 9.9456601e-06 -1.4671844e-05 4.3318524e-06 -10.734358 0 353293 -10.734358 -10.734358 -3.3548129e-10 -5.9704931e-10 -2.8670292e-10 -1.2269165e-10 -10.734358 0 Loop time of 6.43323 on 1 procs for 1057 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7340300167 -10.7343578331 -10.7343578331 Force two-norm initial, final = 0.0673012 1.19467e-10 Force max component initial, final = 0.0631782 2.63276e-11 Final line search alpha, max atom move = 0.5 1.31638e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4373 | 5.4373 | 5.4373 | 0.0 | 84.52 Neigh | 0.070025 | 0.070025 | 0.070025 | 0.0 | 1.09 Comm | 0.33194 | 0.33194 | 0.33194 | 0.0 | 5.16 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.01 Modify | 0.0020912 | 0.0020912 | 0.0020912 | 0.0 | 0.03 Other | | 0.5915 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353293 -10.739168 -10.739168 -6.843266 5.3311495 -4.1207325 -21.740215 -10.739168 0 353300 -10.739351 -10.739351 -1.003851 -1.5376783 -2.0587768 0.58490204 -10.739351 0 353400 -10.739439 -10.739439 0.14043518 0.18256922 -0.1839637 0.42270004 -10.739439 0 353500 -10.739439 -10.739439 0.045441456 0.11103481 -0.079856396 0.10514595 -10.739439 0 353600 -10.739439 -10.739439 0.0030236414 0.010530077 -0.0040239068 0.002564754 -10.739439 0 353700 -10.739439 -10.739439 2.8582652e-05 -1.6325734e-05 -2.7069796e-05 0.00012914349 -10.739439 0 353800 -10.739439 -10.739439 8.6836438e-07 9.1158438e-07 7.8682047e-07 9.066883e-07 -10.739439 0 353900 -10.739439 -10.739439 7.7778411e-09 1.1958086e-08 1.3695555e-08 -2.3201177e-09 -10.739439 0 353966 -10.739439 -10.739439 -1.0670166e-10 -2.3005036e-10 -1.2876039e-10 3.8705783e-11 -10.739439 0 Loop time of 4.11715 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7391684495 -10.7394394187 -10.7394394187 Force two-norm initial, final = 0.061155 9.6344e-13 Force max component initial, final = 0.0571453 6.04415e-13 Final line search alpha, max atom move = 1 6.04415e-13 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4957 | 3.4957 | 3.4957 | 0.0 | 84.91 Neigh | 0.00752 | 0.00752 | 0.00752 | 0.0 | 0.18 Comm | 0.20846 | 0.20846 | 0.20846 | 0.0 | 5.06 Output | 0.020631 | 0.020631 | 0.020631 | 0.0 | 0.50 Modify | 0.0013001 | 0.0013001 | 0.0013001 | 0.0 | 0.03 Other | | 0.3835 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 353966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353966 -10.743115 -10.743115 -5.124626 4.9152023 -3.9034233 -16.385657 -10.743115 0 354000 -10.743263 -10.743263 1.6120567 -1.6214275 2.7269276 3.73067 -10.743263 0 354100 -10.743271 -10.743271 -0.016049448 -0.026477423 0.01722507 -0.038895992 -10.743271 0 354200 -10.743271 -10.743271 -0.087080432 -0.062853796 -0.068921686 -0.12946581 -10.743271 0 354300 -10.743271 -10.743271 -0.010797644 -0.011253606 -0.0073589376 -0.013780389 -10.743271 0 354400 -10.743271 -10.743271 0.0013909078 0.0023350704 0.011762342 -0.0099246894 -10.743271 0 354500 -10.743271 -10.743271 0.0040209123 0.00446675 0.0073894302 0.00020655674 -10.743271 0 354600 -10.743271 -10.743271 0.00018558514 0.00010078847 0.00021637638 0.00023959057 -10.743271 0 354612 -10.743271 -10.743271 3.4992588e-07 -5.3584135e-06 -5.9782426e-06 1.2386434e-05 -10.743271 0 Loop time of 3.93921 on 1 procs for 646 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7431146812 -10.7432709633 -10.7432709633 Force two-norm initial, final = 0.0471198 4.41135e-08 Force max component initial, final = 0.0430584 3.25515e-08 Final line search alpha, max atom move = 1 3.25515e-08 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4519 | 3.4519 | 3.4519 | 0.0 | 87.63 Neigh | 0.029063 | 0.029063 | 0.029063 | 0.0 | 0.74 Comm | 0.064282 | 0.064282 | 0.064282 | 0.0 | 1.63 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0012908 | 0.0012908 | 0.0012908 | 0.0 | 0.03 Other | | 0.3924 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354612 -10.745054 -10.745054 -2.4159261 3.9580115 -3.2945742 -7.9112156 -10.745054 0 354700 -10.745094 -10.745094 0.055245745 0.05711168 0.030303257 0.078322297 -10.745094 0 354800 -10.745095 -10.745095 0.1343446 0.1837044 0.088969203 0.13036021 -10.745095 0 354900 -10.745095 -10.745095 0.045017415 -0.015449683 0.10633569 0.044166233 -10.745095 0 355000 -10.745095 -10.745095 -0.007227296 0.026174199 -0.011242071 -0.036614017 -10.745095 0 355100 -10.745095 -10.745095 0.0042589507 0.0060026945 0.00082014262 0.005954015 -10.745095 0 355191 -10.745095 -10.745095 0.001245467 0.0021234711 0.00093212509 0.00068080479 -10.745095 0 Loop time of 3.48597 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 = -10.7450543036 -10.7450951578 -10.7450951578 Force two-norm initial, final = 0.0252966 7.31401e-06 Force max component initial, final = 0.020785 5.5777e-06 Final line search alpha, max atom move = 1 5.5777e-06 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0322 | 3.0322 | 3.0322 | 0.0 | 86.98 Neigh | 0.038871 | 0.038871 | 0.038871 | 0.0 | 1.12 Comm | 0.098127 | 0.098127 | 0.098127 | 0.0 | 2.81 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.03 Other | | 0.3155 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 355191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355191 -10.744399 -10.744399 1.0407697 2.4897477 -2.3195388 2.9521001 -10.744399 0 355200 -10.744407 -10.744407 0.26863373 0.27639507 0.82628073 -0.29677462 -10.744407 0 355300 -10.74441 -10.74441 -0.012603763 -0.00073083414 -0.022092479 -0.014987977 -10.74441 0 355400 -10.74441 -10.74441 -0.065625939 -0.032819206 -0.049266861 -0.11479175 -10.74441 0 355500 -10.74441 -10.74441 -0.0092594437 0.0078087096 -0.036701653 0.0011146119 -10.74441 0 355600 -10.74441 -10.74441 -0.0011977023 -0.014019704 0.011678324 -0.001251727 -10.74441 0 355700 -10.74441 -10.74441 -0.00056787688 -0.00013921137 0.00036683416 -0.0019312534 -10.74441 0 355800 -10.74441 -10.74441 0.00042850907 0.00062460898 3.4016504e-05 0.00062690173 -10.74441 0 355897 -10.74441 -10.74441 -1.7680934e-08 1.0295525e-06 -7.98673e-07 -2.8392227e-07 -10.74441 0 Loop time of 4.24502 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7443992293 -10.7444097976 -10.7444097976 Force two-norm initial, final = 0.0121149 7.18959e-08 Force max component initial, final = 0.00775527 1.40281e-08 Final line search alpha, max atom move = 0.5 7.01405e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.631 | 3.631 | 3.631 | 0.0 | 85.53 Neigh | 0.021515 | 0.021515 | 0.021515 | 0.0 | 0.51 Comm | 0.13911 | 0.13911 | 0.13911 | 0.0 | 3.28 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0013931 | 0.0013931 | 0.0013931 | 0.0 | 0.03 Other | | 0.4518 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 355897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355897 -10.741086 -10.741086 4.6772965 0.69898569 -1.1423638 14.475268 -10.741086 0 355900 -10.741096 -10.741096 5.1084071 1.8071272 2.0112594 11.506835 -10.741096 0 356000 -10.741198 -10.741198 0.37331169 0.65223888 0.26217365 0.20552252 -10.741198 0 356100 -10.741199 -10.741199 0.071087305 0.18239647 0.055659907 -0.024794459 -10.741199 0 356200 -10.7412 -10.7412 0.036371225 0.098422064 0.084042362 -0.073350751 -10.7412 0 356300 -10.7412 -10.7412 0.0147532 0.015317538 0.013167379 0.015774683 -10.7412 0 356400 -10.7412 -10.7412 0.0012347736 0.0038853945 0.0023419722 -0.0025230459 -10.7412 0 356500 -10.7412 -10.7412 -0.00053460219 -0.00024919008 0.0010040988 -0.0023587153 -10.7412 0 356536 -10.7412 -10.7412 -0.00086798416 -0.00065684785 -0.00049652958 -0.001450575 -10.7412 0 Loop time of 3.84503 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7410861347 -10.7411996735 -10.7411996735 Force two-norm initial, final = 0.0391764 4.38424e-06 Force max component initial, final = 0.0380285 3.81064e-06 Final line search alpha, max atom move = 1 3.81064e-06 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3342 | 3.3342 | 3.3342 | 0.0 | 86.72 Neigh | 0.042141 | 0.042141 | 0.042141 | 0.0 | 1.10 Comm | 0.1004 | 0.1004 | 0.1004 | 0.0 | 2.61 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0012491 | 0.0012491 | 0.0012491 | 0.0 | 0.03 Other | | 0.3668 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 356536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356536 -10.735646 -10.735646 7.808025 -1.0861024 -0.004957111 24.515134 -10.735646 0 356600 -10.735939 -10.735939 -0.27918719 -1.0529508 0.48672294 -0.2713337 -10.735939 0 356700 -10.735946 -10.735946 -0.083991834 -0.20730777 -0.12787197 0.083204238 -10.735946 0 356800 -10.735948 -10.735948 -0.20479 -0.31703055 -0.19293774 -0.1044017 -10.735948 0 356900 -10.73595 -10.73595 -0.045583879 0.015030766 -0.10910135 -0.042681051 -10.73595 0 357000 -10.735951 -10.735951 -0.00011300388 -0.00189001 0.0041876454 -0.002636647 -10.735951 0 357100 -10.735951 -10.735951 0.0005732268 0.0015476351 0.00079150957 -0.00061946428 -10.735951 0 357200 -10.735951 -10.735951 3.8371048e-05 7.5415038e-05 0.00015937287 -0.00011967476 -10.735951 0 357241 -10.735951 -10.735951 -6.6051645e-08 -2.8043166e-06 3.8353262e-07 2.2226291e-06 -10.735951 0 Loop time of 4.29393 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7356460634 -10.7359509787 -10.7359509787 Force two-norm initial, final = 0.0660808 1.09572e-08 Force max component initial, final = 0.0644155 7.37154e-09 Final line search alpha, max atom move = 0.5 3.68577e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6349 | 3.6349 | 3.6349 | 0.0 | 84.65 Neigh | 0.061399 | 0.061399 | 0.061399 | 0.0 | 1.43 Comm | 0.14387 | 0.14387 | 0.14387 | 0.0 | 3.35 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.02175 | 0.02175 | 0.02175 | 0.0 | 0.51 Other | | 0.4317 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 357241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357241 -10.728947 -10.728947 9.941249 -2.5512155 0.88743447 31.487528 -10.728947 0 357300 -10.729421 -10.729421 0.45186657 0.46373382 0.18061029 0.7112556 -10.729421 0 357400 -10.729432 -10.729432 -0.18763409 -0.3084065 -0.10703819 -0.14745757 -10.729432 0 357500 -10.729432 -10.729432 -0.037793015 -0.041016269 -0.025987887 -0.046374889 -10.729432 0 357600 -10.729432 -10.729432 -0.024400858 -0.021295888 -0.022758922 -0.029147765 -10.729432 0 357700 -10.729432 -10.729432 3.5576046e-05 0.00099947671 -0.0013762236 0.00048347501 -10.729432 0 357800 -10.729432 -10.729432 0.00018800202 -0.00023841073 3.1168729e-05 0.00077124805 -10.729432 0 357805 -10.729432 -10.729432 2.8625702e-05 -8.3643526e-05 0.00016038752 9.1331126e-06 -10.729432 0 Loop time of 3.48846 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7289471664 -10.7294321963 -10.7294321963 Force two-norm initial, final = 0.0850653 6.51889e-07 Force max component initial, final = 0.0827599 4.21687e-07 Final line search alpha, max atom move = 1 4.21687e-07 Iterations, force evaluations = 564 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8369 | 2.8369 | 2.8369 | 0.0 | 81.32 Neigh | 0.098081 | 0.098081 | 0.098081 | 0.0 | 2.81 Comm | 0.13963 | 0.13963 | 0.13963 | 0.0 | 4.00 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.03 Other | | 0.4125 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 357805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357805 -10.721837 -10.721837 10.943763 -3.5181714 1.4488423 34.900617 -10.721837 0 357900 -10.722417 -10.722417 0.15176003 -0.12471483 0.42478491 0.15521 -10.722417 0 358000 -10.722418 -10.722418 0.070397869 -0.0016588379 0.09110197 0.12175048 -10.722418 0 358100 -10.722419 -10.722419 -0.038210173 0.060407978 -0.13311254 -0.041925956 -10.722419 0 358200 -10.722419 -10.722419 -0.070861353 -0.066983443 -0.020792442 -0.12480818 -10.722419 0 358300 -10.722419 -10.722419 -0.01317818 -0.018448875 -0.011121619 -0.009964047 -10.722419 0 358400 -10.722419 -10.722419 -0.0033616949 -0.0095243686 -0.0018673627 0.0013066465 -10.722419 0 358500 -10.722419 -10.722419 0.00016088026 -0.001572792 -8.0862574e-06 0.0020635191 -10.722419 0 358600 -10.722419 -10.722419 0.00038123109 0.00047412118 0.0004792142 0.00019035789 -10.722419 0 358700 -10.722419 -10.722419 9.6252282e-06 2.0179934e-05 2.1089922e-05 -1.2394171e-05 -10.722419 0 358800 -10.722419 -10.722419 -2.4764356e-06 1.5391241e-05 1.7061443e-05 -3.9881991e-05 -10.722419 0 358860 -10.722419 -10.722419 -3.5605872e-07 -2.0996344e-06 -2.2527076e-06 3.2841659e-06 -10.722419 0 Loop time of 6.4189 on 1 procs for 1055 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7218373769 -10.722419123 -10.722419123 Force two-norm initial, final = 0.0944687 1.90946e-08 Force max component initial, final = 0.0917652 8.63447e-09 Final line search alpha, max atom move = 0.5 4.31723e-09 Iterations, force evaluations = 1055 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.61 | 5.61 | 5.61 | 0.0 | 87.40 Neigh | 0.02928 | 0.02928 | 0.02928 | 0.0 | 0.46 Comm | 0.20579 | 0.20579 | 0.20579 | 0.0 | 3.21 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.01 Modify | 0.022475 | 0.022475 | 0.022475 | 0.0 | 0.35 Other | | 0.551 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358860 -10.714946 -10.714946 11.068082 -4.0496816 1.7642484 35.48968 -10.714946 0 358900 -10.715509 -10.715509 -0.34097317 -0.48654996 -0.059948873 -0.47642068 -10.715509 0 359000 -10.71553 -10.71553 -0.6132396 -0.90194174 -0.7680079 -0.16976916 -10.71553 0 359100 -10.715532 -10.715532 -0.19378604 -0.23151109 -0.19528088 -0.15456613 -10.715532 0 359200 -10.715533 -10.715533 -0.17422846 -0.14183138 -0.10423198 -0.27662201 -10.715533 0 359300 -10.715533 -10.715533 0.00036710716 -0.0066916837 0.00050290951 0.0072900957 -10.715533 0 359400 -10.715533 -10.715533 1.8617257e-05 0.00019941516 -0.00043096141 0.00028739802 -10.715533 0 359500 -10.715533 -10.715533 0.00016201831 -0.00024095528 -1.8644608e-05 0.00074565483 -10.715533 0 359571 -10.715533 -10.715533 -2.6537792e-08 3.9724845e-06 -2.7250264e-07 -3.7795952e-06 -10.715533 0 Loop time of 4.35782 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7149456915 -10.7155331694 -10.7155331694 Force two-norm initial, final = 0.0961801 1.60833e-08 Force max component initial, final = 0.0933541 1.04556e-08 Final line search alpha, max atom move = 0.5 5.22779e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6417 | 3.6417 | 3.6417 | 0.0 | 83.57 Neigh | 0.072428 | 0.072428 | 0.072428 | 0.0 | 1.66 Comm | 0.18164 | 0.18164 | 0.18164 | 0.0 | 4.17 Output | 0.020682 | 0.020682 | 0.020682 | 0.0 | 0.47 Modify | 0.0014775 | 0.0014775 | 0.0014775 | 0.0 | 0.03 Other | | 0.4399 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359571 -10.708691 -10.708691 10.341417 -4.1325837 1.7829122 33.373923 -10.708691 0 359600 -10.709161 -10.709161 -0.088564029 1.2341342 0.053709357 -1.5535356 -10.709161 0 359700 -10.709195 -10.709195 0.3398135 -0.76598196 1.0481048 0.73731768 -10.709195 0 359800 -10.709205 -10.709205 0.23763657 0.010779206 0.074000544 0.62812995 -10.709205 0 359900 -10.709207 -10.709207 0.075275612 -0.20671462 0.41897739 0.013564065 -10.709207 0 360000 -10.709208 -10.709208 0.03612729 0.046085388 0.11439174 -0.052095258 -10.709208 0 360100 -10.709208 -10.709208 0.022906959 0.034101101 0.0016947631 0.032925011 -10.709208 0 360159 -10.709208 -10.709208 0.00044992226 0.00075525286 0.00028662121 0.00030789271 -10.709208 0 Loop time of 3.58353 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 = -10.7086909216 -10.7092081967 -10.7092081967 Force two-norm initial, final = 0.090554 2.7516e-06 Force max component initial, final = 0.0878283 1.98865e-06 Final line search alpha, max atom move = 1 1.98865e-06 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9424 | 2.9424 | 2.9424 | 0.0 | 82.11 Neigh | 0.088375 | 0.088375 | 0.088375 | 0.0 | 2.47 Comm | 0.1404 | 0.1404 | 0.1404 | 0.0 | 3.92 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.03 Other | | 0.4109 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360159 -10.703258 -10.703258 8.8805157 -4.0194162 1.5921008 29.068863 -10.703258 0 360200 -10.703644 -10.703644 -0.1283583 1.0160431 -0.0018411816 -1.3992768 -10.703644 0 360300 -10.70366 -10.70366 -0.001220466 -0.055492346 0.16766579 -0.11583484 -10.70366 0 360400 -10.70366 -10.70366 0.021549547 0.071988972 -0.038335568 0.030995236 -10.70366 0 360500 -10.70366 -10.70366 0.010730898 0.0062058684 0.018048768 0.0079380573 -10.70366 0 360600 -10.70366 -10.70366 0.00057485093 0.0018792048 0.00088199659 -0.0010366485 -10.70366 0 360700 -10.70366 -10.70366 3.2899814e-06 5.8370227e-07 3.8164859e-06 5.4697561e-06 -10.70366 0 360771 -10.70366 -10.70366 -7.8542448e-07 -1.6804266e-06 -1.4139633e-06 7.3811642e-07 -10.70366 0 Loop time of 3.74925 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 = -10.7032575422 -10.7036601868 -10.7036601868 Force two-norm initial, final = 0.0790764 7.10492e-09 Force max component initial, final = 0.0765325 4.42634e-09 Final line search alpha, max atom move = 1 4.42634e-09 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1864 | 3.1864 | 3.1864 | 0.0 | 84.99 Neigh | 0.031898 | 0.031898 | 0.031898 | 0.0 | 0.85 Comm | 0.18148 | 0.18148 | 0.18148 | 0.0 | 4.84 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.03 Other | | 0.348 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360771 -10.698708 -10.698708 7.2930899 -3.6736072 1.008047 24.54483 -10.698708 0 360800 -10.698967 -10.698967 0.88127758 1.9492481 -0.063507146 0.75809177 -10.698967 0 360900 -10.698992 -10.698992 -0.18977198 0.17635418 -0.68995803 -0.055712093 -10.698992 0 361000 -10.698999 -10.698999 0.14987622 0.12326186 0.13025958 0.19610724 -10.698999 0 361100 -10.699 -10.699 0.0099169084 0.024116619 -0.011727476 0.017361583 -10.699 0 361200 -10.699 -10.699 0.056200265 0.064996743 0.022603775 0.081000277 -10.699 0 361300 -10.699 -10.699 0.00038498819 0.00041684832 0.00026342139 0.00047469484 -10.699 0 361400 -10.699 -10.699 0.00019493471 0.00010899995 4.7909385e-05 0.00042789481 -10.699 0 361462 -10.699 -10.699 -4.4112193e-05 -1.8157323e-05 -4.6397977e-05 -6.778128e-05 -10.699 0 Loop time of 4.21759 on 1 procs for 691 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6987079144 -10.6989998555 -10.6989998555 Force two-norm initial, final = 0.0668341 2.21972e-07 Force max component initial, final = 0.0646471 1.78522e-07 Final line search alpha, max atom move = 1 1.78522e-07 Iterations, force evaluations = 691 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6536 | 3.6536 | 3.6536 | 0.0 | 86.63 Neigh | 0.049517 | 0.049517 | 0.049517 | 0.0 | 1.17 Comm | 0.12325 | 0.12325 | 0.12325 | 0.0 | 2.92 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.021825 | 0.021825 | 0.021825 | 0.0 | 0.52 Other | | 0.3692 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 361462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361462 -10.695109 -10.695109 6.2526711 -2.4944563 1.10197 20.1505 -10.695109 0 361500 -10.695294 -10.695294 -0.14978591 -0.0067065374 -0.61057673 0.16792552 -10.695294 0 361600 -10.695302 -10.695302 0.75027045 -0.0077485391 1.1186777 1.1398822 -10.695302 0 361700 -10.695303 -10.695303 0.072844897 -0.13299547 0.12619778 0.22533238 -10.695303 0 361800 -10.695303 -10.695303 0.087749234 0.089149696 0.13519369 0.038904313 -10.695303 0 361900 -10.695303 -10.695303 -0.0041770017 -0.0040457813 -0.004139043 -0.0043461809 -10.695303 0 362000 -10.695303 -10.695303 0.00099766703 0.0023826217 0.0021580134 -0.001547634 -10.695303 0 362100 -10.695303 -10.695303 1.856099e-06 -5.2955312e-06 -7.980684e-06 1.8844512e-05 -10.695303 0 362168 -10.695303 -10.695303 -1.0051373e-09 2.9064718e-07 -2.624928e-07 -3.1169794e-08 -10.695303 0 Loop time of 4.27667 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6951090371 -10.6953034506 -10.6953034506 Force two-norm initial, final = 0.0546987 9.26975e-09 Force max component initial, final = 0.0530916 1.69504e-09 Final line search alpha, max atom move = 0.5 8.47521e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7106 | 3.7106 | 3.7106 | 0.0 | 86.76 Neigh | 0.025865 | 0.025865 | 0.025865 | 0.0 | 0.60 Comm | 0.16418 | 0.16418 | 0.16418 | 0.0 | 3.84 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.017775 | 0.017775 | 0.017775 | 0.0 | 0.42 Other | | 0.3581 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 362168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362168 -10.692446 -10.692446 4.684711 -2.0908263 0.79114874 15.35381 -10.692446 0 362200 -10.692552 -10.692552 -0.11347579 -0.24462894 8.1123057e-05 -0.095879542 -10.692552 0 362300 -10.692559 -10.692559 -0.060995078 -0.12165021 0.14433199 -0.20566702 -10.692559 0 362400 -10.692559 -10.692559 -0.015881292 -0.070635656 0.085503545 -0.062511766 -10.692559 0 362500 -10.692559 -10.692559 -0.0024940494 0.016202202 -0.047744391 0.024060041 -10.692559 0 362600 -10.692559 -10.692559 0.011203973 0.011044449 0.010830357 0.011737111 -10.692559 0 362700 -10.692559 -10.692559 0.00027730006 -0.00044609478 -0.00030033989 0.0015783349 -10.692559 0 362800 -10.692559 -10.692559 -0.00098820536 -0.0020762353 -0.0020887849 0.0012004042 -10.692559 0 362900 -10.692559 -10.692559 -0.00011062953 -0.00011249812 -2.0385628e-05 -0.00019900485 -10.692559 0 363000 -10.692559 -10.692559 -2.8787337e-06 -9.9810512e-06 -9.8405357e-07 2.3289038e-06 -10.692559 0 363100 -10.692559 -10.692559 -7.2973289e-09 -1.3224528e-08 -9.0211272e-08 8.1543814e-08 -10.692559 0 363200 -10.692559 -10.692559 -2.1382389e-09 1.4980604e-09 -1.8369004e-08 1.0456227e-08 -10.692559 0 363225 -10.692559 -10.692559 -8.5840998e-11 -4.4358163e-11 -8.1692469e-11 -1.3147236e-10 -10.692559 0 Loop time of 6.39712 on 1 procs for 1057 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6924461851 -10.6925591179 -10.6925591179 Force two-norm initial, final = 0.0417141 7.36575e-12 Force max component initial, final = 0.0404654 1.70128e-12 Final line search alpha, max atom move = 0.5 8.50641e-13 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4935 | 5.4935 | 5.4935 | 0.0 | 85.87 Neigh | 0.042245 | 0.042245 | 0.042245 | 0.0 | 0.66 Comm | 0.14842 | 0.14842 | 0.14842 | 0.0 | 2.32 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.01 Modify | 0.0020714 | 0.0020714 | 0.0020714 | 0.0 | 0.03 Other | | 0.7105 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 363225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363225 -10.690689 -10.690689 2.9337267 -1.6363668 0.5069613 9.9305857 -10.690689 0 363300 -10.690738 -10.690738 0.5066901 0.98652497 0.24718302 0.2863623 -10.690738 0 363400 -10.690739 -10.690739 -0.058423948 0.016571558 -0.11435893 -0.077484468 -10.690739 0 363500 -10.690739 -10.690739 0.03454782 -0.015580503 -0.05982351 0.17904747 -10.690739 0 363600 -10.690739 -10.690739 0.0044935374 0.0020467553 0.0020688404 0.0093650165 -10.690739 0 363700 -10.690739 -10.690739 -0.0050181607 -0.0058070816 -0.0058061348 -0.0034412657 -10.690739 0 363800 -10.690739 -10.690739 3.2105051e-05 6.4654e-05 6.4195844e-05 -3.2534691e-05 -10.690739 0 363900 -10.690739 -10.690739 4.5212921e-07 -7.2137623e-06 -7.026728e-06 1.5596878e-05 -10.690739 0 364000 -10.690739 -10.690739 7.6206736e-09 6.4953615e-09 1.3532377e-08 2.8342825e-09 -10.690739 0 364012 -10.690739 -10.690739 1.8688347e-08 2.7890923e-08 -1.7095837e-08 4.5269955e-08 -10.690739 0 Loop time of 4.72344 on 1 procs for 787 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6906892378 -10.690739249 -10.690739249 Force two-norm initial, final = 0.0271121 1.52749e-10 Force max component initial, final = 0.0261782 1.19337e-10 Final line search alpha, max atom move = 1 1.19337e-10 Iterations, force evaluations = 787 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9476 | 3.9476 | 3.9476 | 0.0 | 83.58 Neigh | 0.019543 | 0.019543 | 0.019543 | 0.0 | 0.41 Comm | 0.22415 | 0.22415 | 0.22415 | 0.0 | 4.75 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0015643 | 0.0015643 | 0.0015643 | 0.0 | 0.03 Other | | 0.5302 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364012 -10.689813 -10.689813 1.5173419 -0.72660248 0.2747512 5.0038768 -10.689813 0 364100 -10.689826 -10.689826 0.022206134 -0.26650564 0.27445634 0.058667708 -10.689826 0 364200 -10.689826 -10.689826 -0.026820044 -0.030641605 -0.0017292686 -0.048089258 -10.689826 0 364300 -10.689826 -10.689826 0.038785441 0.038840557 0.063909567 0.013606199 -10.689826 0 364400 -10.689826 -10.689826 0.0067877613 0.0095859168 0.010454818 0.0003225494 -10.689826 0 364500 -10.689826 -10.689826 0.00028150363 0.00010185626 9.4930526e-05 0.00064772412 -10.689826 0 364600 -10.689826 -10.689826 -6.9324597e-06 -1.8842589e-05 -1.1100937e-05 9.1461471e-06 -10.689826 0 364642 -10.689826 -10.689826 9.4517474e-07 -4.6530015e-07 -6.8033672e-06 1.0104192e-05 -10.689826 0 Loop time of 3.79521 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6898125922 -10.68982641 -10.68982641 Force two-norm initial, final = 0.0136426 3.50052e-08 Force max component initial, final = 0.0131929 2.66401e-08 Final line search alpha, max atom move = 1 2.66401e-08 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2685 | 3.2685 | 3.2685 | 0.0 | 86.12 Neigh | 0.018508 | 0.018508 | 0.018508 | 0.0 | 0.49 Comm | 0.10417 | 0.10417 | 0.10417 | 0.0 | 2.74 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 0.03 Other | | 0.4026 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 364642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364642 -10.689807 -10.689807 0.033328922 -0.032286694 0.010582877 0.12169058 -10.689807 0 364700 -10.689808 -10.689808 -0.0059787406 0.0015711164 -0.0010471457 -0.018460193 -10.689808 0 364800 -10.689808 -10.689808 -0.000566212 0.012686569 0.0074650117 -0.021850217 -10.689808 0 364900 -10.689808 -10.689808 0.00014322699 -0.0035674178 -0.0012468533 0.005243952 -10.689808 0 365000 -10.689808 -10.689808 0.00092916371 0.0021984284 0.0019337426 -0.0013446798 -10.689808 0 365071 -10.689808 -10.689808 -0.00020260462 -0.00036930319 -0.00042231566 0.000183805 -10.689808 0 Loop time of 2.56674 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 = -10.6898074981 -10.6898084328 -10.6898084328 Force two-norm initial, final = 0.000804679 1.58755e-06 Force max component initial, final = 0.000320867 1.11354e-06 Final line search alpha, max atom move = 1 1.11354e-06 Iterations, force evaluations = 429 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1938 | 2.1938 | 2.1938 | 0.0 | 85.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092662 | 0.092662 | 0.092662 | 0.0 | 3.61 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.03 Other | | 0.2793 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365071 -10.690668 -10.690668 -1.6142374 0.63015662 -0.45220781 -5.0206611 -10.690668 0 365100 -10.69068 -10.69068 0.015041893 0.028719166 0.029094939 -0.012688424 -10.69068 0 365200 -10.690681 -10.690681 0.050789686 0.024495241 0.062231892 0.065641925 -10.690681 0 365300 -10.690681 -10.690681 0.023911178 0.08343535 0.033975805 -0.04567762 -10.690681 0 365400 -10.690681 -10.690681 -0.0056837183 -0.0014542431 -0.00096576422 -0.014631148 -10.690681 0 365500 -10.690681 -10.690681 0.0001014482 0.00051199521 0.00038409304 -0.00059174363 -10.690681 0 365600 -10.690681 -10.690681 3.3611546e-05 0.00026264722 0.00023137591 -0.0003931885 -10.690681 0 365700 -10.690681 -10.690681 -4.6318683e-07 2.9975665e-05 3.5951452e-05 -6.7316677e-05 -10.690681 0 365800 -10.690681 -10.690681 2.0220101e-06 4.8505977e-06 7.1413098e-06 -5.9258773e-06 -10.690681 0 365807 -10.690681 -10.690681 -3.9741745e-08 7.1618151e-07 -6.5882442e-07 -1.7658233e-07 -10.690681 0 Loop time of 4.36725 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6906680967 -10.6906813094 -10.6906813094 Force two-norm initial, final = 0.013654 1.03739e-08 Force max component initial, final = 0.0132382 2.59675e-09 Final line search alpha, max atom move = 0.5 1.29838e-09 Iterations, force evaluations = 736 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6544 | 3.6544 | 3.6544 | 0.0 | 83.68 Neigh | 0.0021641 | 0.0021641 | 0.0021641 | 0.0 | 0.05 Comm | 0.14816 | 0.14816 | 0.14816 | 0.0 | 3.39 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.01 Modify | 0.0014241 | 0.0014241 | 0.0014241 | 0.0 | 0.03 Other | | 0.5608 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365807 -10.692413 -10.692413 -3.1398982 1.334462 -0.74084175 -10.013315 -10.692413 0 365900 -10.692462 -10.692462 0.016595153 -0.12559474 -0.029917299 0.2052975 -10.692462 0 366000 -10.692462 -10.692462 -0.069438515 -0.036791951 -0.072704606 -0.098818987 -10.692462 0 366100 -10.692462 -10.692462 0.010417132 0.038215741 0.015219305 -0.022183649 -10.692462 0 366200 -10.692462 -10.692462 0.019333985 -0.0046104552 0.040724442 0.021887968 -10.692462 0 366300 -10.692462 -10.692462 -0.0020499453 -0.011528768 0.0063642861 -0.00098535438 -10.692462 0 366400 -10.692462 -10.692462 -0.0076438146 -0.0077108219 -0.0067162128 -0.008504409 -10.692462 0 366500 -10.692462 -10.692462 -0.0023299003 0.0040760356 -0.0066833371 -0.0043823992 -10.692462 0 366600 -10.692462 -10.692462 0.00048140507 0.00038444632 0.00040192864 0.00065784027 -10.692462 0 366700 -10.692462 -10.692462 -0.00014918945 -0.00016291813 -0.00014845008 -0.00013620014 -10.692462 0 366800 -10.692462 -10.692462 0.00013314407 0.00019689593 0.00017324943 2.9286858e-05 -10.692462 0 366900 -10.692462 -10.692462 -2.5738457e-05 -7.0678232e-05 2.9969122e-05 -3.6506261e-05 -10.692462 0 367000 -10.692462 -10.692462 5.5292025e-05 6.2404111e-05 2.756593e-05 7.5906032e-05 -10.692462 0 367100 -10.692462 -10.692462 -1.8982597e-05 -2.5323182e-05 -1.0861701e-05 -2.0762908e-05 -10.692462 0 367200 -10.692462 -10.692462 3.274636e-07 1.626202e-07 9.501006e-08 7.2476054e-07 -10.692462 0 367300 -10.692462 -10.692462 -2.9579927e-08 7.345727e-09 -5.2726431e-08 -4.3359077e-08 -10.692462 0 367400 -10.692462 -10.692462 -4.5607557e-13 2.9180245e-10 1.2121427e-10 -4.1438494e-10 -10.692462 0 367486 -10.692462 -10.692462 1.8016309e-10 6.0105243e-10 3.1006065e-11 -9.1569231e-11 -10.692462 0 Loop time of 9.99969 on 1 procs for 1679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6924131053 -10.692462358 -10.692462358 Force two-norm initial, final = 0.0271902 2.02232e-12 Force max component initial, final = 0.0264005 1.58442e-12 Final line search alpha, max atom move = 1 1.58442e-12 Iterations, force evaluations = 1679 3350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5463 | 8.5463 | 8.5463 | 0.0 | 85.47 Neigh | 0.0043528 | 0.0043528 | 0.0043528 | 0.0 | 0.04 Comm | 0.37332 | 0.37332 | 0.37332 | 0.0 | 3.73 Output | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.01 Modify | 0.0033071 | 0.0033071 | 0.0033071 | 0.0 | 0.03 Other | | 1.072 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367486 -10.69508 -10.69508 -4.3568136 1.9077522 -0.78020499 -14.197988 -10.69508 0 367500 -10.695162 -10.695162 1.3496839 0.37018617 0.83648652 2.8423791 -10.695162 0 367600 -10.695182 -10.695182 -0.049762579 -0.0038865981 -0.03116971 -0.11423143 -10.695182 0 367700 -10.695183 -10.695183 0.0098338856 0.066474299 -0.093961035 0.056988392 -10.695183 0 367800 -10.695183 -10.695183 -0.078067693 -0.056983255 -0.02510857 -0.15211125 -10.695183 0 367900 -10.695184 -10.695184 0.023174871 0.075628865 -0.052626522 0.04652227 -10.695184 0 368000 -10.695184 -10.695184 0.011114584 0.028430487 0.021781474 -0.016868208 -10.695184 0 368100 -10.695184 -10.695184 0.02153982 -0.0016569524 0.0096256173 0.056650794 -10.695184 0 368200 -10.695184 -10.695184 0.0013503912 0.0010465991 0.0013951477 0.0016094269 -10.695184 0 368300 -10.695184 -10.695184 0.0014375142 0.00087623475 0.0010940654 0.0023422424 -10.695184 0 368400 -10.695184 -10.695184 0.0023811178 0.0019229993 0.004352765 0.00086758922 -10.695184 0 368500 -10.695184 -10.695184 0.00095168949 -0.0006222302 7.7689282e-05 0.0033996094 -10.695184 0 368548 -10.695184 -10.695184 -0.00055251067 -0.0007027123 -0.00091957088 -3.5248828e-05 -10.695184 0 Loop time of 6.33976 on 1 procs for 1062 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6950796155 -10.6951836634 -10.6951836634 Force two-norm initial, final = 0.0385594 3.24656e-06 Force max component initial, final = 0.0374277 2.42363e-06 Final line search alpha, max atom move = 1 2.42363e-06 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8105 | 5.8105 | 5.8105 | 0.0 | 91.65 Neigh | 0.044185 | 0.044185 | 0.044185 | 0.0 | 0.70 Comm | 0.13181 | 0.13181 | 0.13181 | 0.0 | 2.08 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.01 Modify | 0.0021236 | 0.0021236 | 0.0021236 | 0.0 | 0.03 Other | | 0.3508 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 368548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368548 -10.69867 -10.69867 -5.6134529 2.2873674 -0.88809809 -18.239628 -10.69867 0 368600 -10.698844 -10.698844 -0.50719818 -0.50067608 -0.59293526 -0.42798321 -10.698844 0 368700 -10.698849 -10.698849 -0.017853877 0.030068797 0.034274827 -0.11790526 -10.698849 0 368800 -10.698849 -10.698849 0.0087730271 0.0017965638 0.0004998189 0.024022699 -10.698849 0 368900 -10.69885 -10.69885 0.012681251 0.0097492059 0.018636065 0.009658481 -10.69885 0 369000 -10.69885 -10.69885 -0.00066977074 0.00017756911 -0.00087776006 -0.0013091213 -10.69885 0 369096 -10.69885 -10.69885 -3.4438076e-05 1.4576647e-05 -1.6533997e-05 -0.00010135688 -10.69885 0 Loop time of 3.32726 on 1 procs for 548 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.698670117 -10.6988495108 -10.6988495108 Force two-norm initial, final = 0.0495011 2.74338e-07 Force max component initial, final = 0.0480712 2.67129e-07 Final line search alpha, max atom move = 1 2.67129e-07 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8781 | 2.8781 | 2.8781 | 0.0 | 86.50 Neigh | 0.050483 | 0.050483 | 0.050483 | 0.0 | 1.52 Comm | 0.12207 | 0.12207 | 0.12207 | 0.0 | 3.67 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.041771 | 0.041771 | 0.041771 | 0.0 | 1.26 Other | | 0.2347 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 369096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369096 -10.70319 -10.70319 -6.6938629 2.976748 -0.85541054 -22.202926 -10.70319 0 369100 -10.703328 -10.703328 -3.5541149 -4.2555678 17.006079 -23.412856 -10.703328 0 369200 -10.703456 -10.703456 0.010456713 -0.0038144984 -0.027298408 0.062483044 -10.703456 0 369300 -10.703457 -10.703457 0.027296127 0.020475355 0.028503798 0.032909229 -10.703457 0 369400 -10.703457 -10.703457 -0.0090236006 -0.021990449 -0.020102649 0.015022296 -10.703457 0 369500 -10.703457 -10.703457 -0.0013684822 -0.0012418895 -0.0014786391 -0.0013849179 -10.703457 0 369547 -10.703457 -10.703457 6.6708925e-06 3.4817799e-05 -2.0121114e-05 5.3159934e-06 -10.703457 0 Loop time of 2.72536 on 1 procs for 451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7031895086 -10.7034574171 -10.7034574171 Force two-norm initial, final = 0.0602959 2.04227e-07 Force max component initial, final = 0.0584994 9.17e-08 Final line search alpha, max atom move = 1 9.17e-08 Iterations, force evaluations = 451 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2954 | 2.2954 | 2.2954 | 0.0 | 84.22 Neigh | 0.070594 | 0.070594 | 0.070594 | 0.0 | 2.59 Comm | 0.11861 | 0.11861 | 0.11861 | 0.0 | 4.35 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.03 Other | | 0.2397 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 369547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369547 -10.708582 -10.708582 -8.0188332 3.2172011 -1.3885859 -25.885115 -10.708582 0 369600 -10.708941 -10.708941 -1.1198081 -1.4183237 -0.66099195 -1.2801086 -10.708941 0 369700 -10.708951 -10.708951 -0.11845134 -0.024920671 -0.18703818 -0.14339516 -10.708951 0 369800 -10.708951 -10.708951 -0.009723705 -0.010790525 0.0081511276 -0.026531717 -10.708951 0 369900 -10.708951 -10.708951 0.00013045397 0.00021928176 -0.0023705296 0.0025426098 -10.708951 0 370000 -10.708951 -10.708951 -0.0002432968 -0.000343515 -0.00032362766 -6.2747754e-05 -10.708951 0 370100 -10.708951 -10.708951 1.9066626e-05 1.8876255e-05 2.0208669e-05 1.8114953e-05 -10.708951 0 370200 -10.708951 -10.708951 -8.2353741e-06 -6.2838711e-06 -5.3938576e-06 -1.3028394e-05 -10.708951 0 370251 -10.708951 -10.708951 1.1047252e-07 1.8741511e-08 -1.4988513e-08 3.2766456e-07 -10.708951 0 Loop time of 4.26566 on 1 procs for 704 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7085818138 -10.7089514628 -10.7089514628 Force two-norm initial, final = 0.0702601 3.95893e-09 Force max component initial, final = 0.0681779 9.38158e-10 Final line search alpha, max atom move = 0.5 4.69079e-10 Iterations, force evaluations = 704 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6734 | 3.6734 | 3.6734 | 0.0 | 86.12 Neigh | 0.13801 | 0.13801 | 0.13801 | 0.0 | 3.24 Comm | 0.12005 | 0.12005 | 0.12005 | 0.0 | 2.81 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.021766 | 0.021766 | 0.021766 | 0.0 | 0.51 Other | | 0.3122 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370251 -10.71476 -10.71476 -8.8296746 3.6680219 -1.4735486 -28.683497 -10.71476 0 370300 -10.715206 -10.715206 0.05575371 0.100857 0.054585814 0.011818312 -10.715206 0 370400 -10.715221 -10.715221 0.014571146 0.054573389 0.04643013 -0.057290082 -10.715221 0 370500 -10.715221 -10.715221 0.0036354119 -0.015476546 -0.016291163 0.042673944 -10.715221 0 370600 -10.715221 -10.715221 0.0034891732 -0.0013390495 0.0058338993 0.0059726698 -10.715221 0 370700 -10.715221 -10.715221 -0.0039781519 -0.025800388 -0.0046869529 0.018552885 -10.715221 0 370800 -10.715221 -10.715221 0.016080672 0.009133334 0.025179366 0.013929316 -10.715221 0 370900 -10.715221 -10.715221 0.00057576543 0.0046383321 -0.00060327804 -0.0023077578 -10.715221 0 371000 -10.715221 -10.715221 0.00091092316 0.00077912825 0.00058661559 0.0013670256 -10.715221 0 371074 -10.715221 -10.715221 -1.4549077e-05 -0.00010896441 7.6937507e-05 -1.1620331e-05 -10.715221 0 Loop time of 4.92285 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7147603859 -10.7152208301 -10.7152208301 Force two-norm initial, final = 0.0778838 3.57454e-07 Force max component initial, final = 0.0755183 2.86728e-07 Final line search alpha, max atom move = 1 2.86728e-07 Iterations, force evaluations = 823 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1091 | 4.1091 | 4.1091 | 0.0 | 83.47 Neigh | 0.049206 | 0.049206 | 0.049206 | 0.0 | 1.00 Comm | 0.24153 | 0.24153 | 0.24153 | 0.0 | 4.91 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.042322 | 0.042322 | 0.042322 | 0.0 | 0.86 Other | | 0.4804 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 371074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371074 -10.721525 -10.721525 -9.4078062 3.5982612 -1.4460844 -30.375595 -10.721525 0 371100 -10.72199 -10.72199 -0.59391692 -0.014926492 -0.84552124 -0.92130303 -10.72199 0 371200 -10.722048 -10.722048 -0.20936741 -0.029971063 -0.56977381 -0.028357353 -10.722048 0 371300 -10.722048 -10.722048 0.018925821 0.0079163465 0.0040969895 0.044764126 -10.722048 0 371400 -10.722048 -10.722048 0.0036244594 0.0080179389 0.0042420298 -0.0013865906 -10.722048 0 371500 -10.722048 -10.722048 1.7679058e-05 6.9530021e-06 1.6010098e-05 3.0074074e-05 -10.722048 0 371540 -10.722048 -10.722048 5.0840538e-07 -8.8627833e-06 -4.3660488e-06 1.4754048e-05 -10.722048 0 Loop time of 2.84312 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 = -10.7215246147 -10.7220478533 -10.7220478533 Force two-norm initial, final = 0.0823812 6.66912e-08 Force max component initial, final = 0.079939 3.88304e-08 Final line search alpha, max atom move = 1 3.88304e-08 Iterations, force evaluations = 466 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4506 | 2.4506 | 2.4506 | 0.0 | 86.19 Neigh | 0.074847 | 0.074847 | 0.074847 | 0.0 | 2.63 Comm | 0.058422 | 0.058422 | 0.058422 | 0.0 | 2.05 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.03 Other | | 0.2581 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 371540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371540 -10.728493 -10.728493 -9.5375696 3.004563 -1.2433322 -30.37394 -10.728493 0 371600 -10.729012 -10.729012 0.16465942 0.66650298 -0.24812309 0.075598387 -10.729012 0 371700 -10.729021 -10.729021 -0.15491693 -0.23041766 -0.13126413 -0.10306901 -10.729021 0 371800 -10.729021 -10.729021 -0.18728589 -0.24329584 -0.1346123 -0.18394952 -10.729021 0 371900 -10.729022 -10.729022 -0.18021547 -0.13531915 -0.51254643 0.10721916 -10.729022 0 372000 -10.729022 -10.729022 -0.025169398 -0.015396966 -0.023628946 -0.036482282 -10.729022 0 372100 -10.729022 -10.729022 0.0013470889 0.00051101353 0.0050474424 -0.0015171894 -10.729022 0 372200 -10.729022 -10.729022 0.00026109541 -0.00092098307 0.00069883465 0.0010054346 -10.729022 0 372266 -10.729022 -10.729022 -4.5853381e-07 4.877891e-06 3.0823955e-05 -3.7077448e-05 -10.729022 0 Loop time of 4.36205 on 1 procs for 726 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7284933242 -10.729021934 -10.729021934 Force two-norm initial, final = 0.0821999 1.89528e-07 Force max component initial, final = 0.0798993 9.75406e-08 Final line search alpha, max atom move = 1 9.75406e-08 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5208 | 3.5208 | 3.5208 | 0.0 | 80.71 Neigh | 0.051173 | 0.051173 | 0.051173 | 0.0 | 1.17 Comm | 0.20139 | 0.20139 | 0.20139 | 0.0 | 4.62 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.03 Other | | 0.587 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 372266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372266 -10.73509 -10.73509 -8.8183735 2.2597913 -0.78846739 -27.926445 -10.73509 0 372300 -10.735503 -10.735503 -0.40692426 -1.255889 -0.70926812 0.74438435 -10.735503 0 372400 -10.735539 -10.735539 0.052499422 0.059668125 0.064398552 0.033431589 -10.735539 0 372500 -10.73554 -10.73554 -0.0063666089 0.012079629 -0.0094560541 -0.021723402 -10.73554 0 372600 -10.73554 -10.73554 0.00011390597 0.020653445 -0.0071604622 -0.013151265 -10.73554 0 372700 -10.73554 -10.73554 -0.00072347047 0.0083008112 0.00086786584 -0.011339088 -10.73554 0 372800 -10.73554 -10.73554 -6.6064505e-05 -4.0147339e-05 4.2419936e-05 -0.00020046611 -10.73554 0 372843 -10.73554 -10.73554 0.00016024625 0.00013877414 5.3875128e-05 0.00028808947 -10.73554 0 Loop time of 3.5401 on 1 procs for 577 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7350899131 -10.7355397306 -10.7355397306 Force two-norm initial, final = 0.0754449 8.61947e-07 Force max component initial, final = 0.0734296 7.57569e-07 Final line search alpha, max atom move = 1 7.57569e-07 Iterations, force evaluations = 577 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8486 | 2.8486 | 2.8486 | 0.0 | 80.47 Neigh | 0.099257 | 0.099257 | 0.099257 | 0.0 | 2.80 Comm | 0.21777 | 0.21777 | 0.21777 | 0.0 | 6.15 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.03 Other | | 0.3731 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 372843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372843 -10.740546 -10.740546 -7.3737687 0.98765024 -0.221798 -22.887158 -10.740546 0 372900 -10.740828 -10.740828 -0.30986162 1.5722721 0.31023698 -2.812094 -10.740828 0 373000 -10.740844 -10.740844 -0.0072377886 -0.0053067379 0.0036938405 -0.020100468 -10.740844 0 373100 -10.740844 -10.740844 -0.00020949672 -0.00011234968 0.00076408788 -0.0012802284 -10.740844 0 373200 -10.740844 -10.740844 -1.1344716e-06 -5.1531961e-06 -6.1382669e-06 7.8880481e-06 -10.740844 0 373290 -10.740844 -10.740844 -0.00036924576 -0.00032204436 -0.00037744364 -0.0004082493 -10.740844 0 Loop time of 2.78384 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7405459173 -10.7408439791 -10.7408439791 Force two-norm initial, final = 0.061659 1.69263e-06 Force max component initial, final = 0.0601566 1.07313e-06 Final line search alpha, max atom move = 1 1.07313e-06 Iterations, force evaluations = 447 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1694 | 2.1694 | 2.1694 | 0.0 | 77.93 Neigh | 0.11895 | 0.11895 | 0.11895 | 0.0 | 4.27 Comm | 0.17685 | 0.17685 | 0.17685 | 0.0 | 6.35 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.03 Other | | 0.3177 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 373290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373290 -10.744041 -10.744041 -4.7554685 -0.61353412 0.81756863 -14.47044 -10.744041 0 373300 -10.744129 -10.744129 -1.1177531 0.18557194 -2.456502 -1.0823292 -10.744129 0 373400 -10.744156 -10.744156 -0.27596421 -0.72697462 -0.012948982 -0.087969047 -10.744156 0 373500 -10.74416 -10.74416 -0.10334047 -0.42583361 -0.25767092 0.37348313 -10.74416 0 373600 -10.744161 -10.744161 -0.082896629 -0.16770333 -0.14158677 0.060600219 -10.744161 0 373700 -10.744162 -10.744162 0.0090383102 0.010969593 0.014465972 0.0016793659 -10.744162 0 373800 -10.744162 -10.744162 9.1398015e-05 0.00090205532 -0.0003081916 -0.00031966967 -10.744162 0 373900 -10.744162 -10.744162 -0.0022703427 -0.002531194 -0.00043502075 -0.0038448132 -10.744162 0 374000 -10.744162 -10.744162 -1.714295e-05 -1.7908287e-05 1.4963035e-05 -4.84836e-05 -10.744162 0 374021 -10.744162 -10.744162 -5.4397643e-06 7.0549645e-05 -7.510297e-05 -1.1765968e-05 -10.744162 0 Loop time of 4.37082 on 1 procs for 731 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7440410855 -10.7441618155 -10.7441618155 Force two-norm initial, final = 0.0390643 5.71393e-07 Force max component initial, final = 0.0380227 1.97304e-07 Final line search alpha, max atom move = 0.5 9.8652e-08 Iterations, force evaluations = 731 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3891 | 3.3891 | 3.3891 | 0.0 | 77.54 Neigh | 0.046165 | 0.046165 | 0.046165 | 0.0 | 1.06 Comm | 0.18551 | 0.18551 | 0.18551 | 0.0 | 4.24 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0382 | 0.0382 | 0.0382 | 0.0 | 0.87 Other | | 0.7116 | | | 16.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374021 -10.744958 -10.744958 -1.186845 -2.3380401 2.22299 -3.445485 -10.744958 0 374100 -10.74497 -10.74497 -0.059801339 -0.053624374 -0.093247845 -0.032531798 -10.74497 0 374200 -10.74497 -10.74497 -0.050581097 -0.048125489 -0.062516323 -0.041101479 -10.74497 0 374300 -10.74497 -10.74497 -0.055607739 -0.064453128 -0.059440055 -0.042930034 -10.74497 0 374400 -10.744971 -10.744971 -0.040402894 -0.022394734 -0.049191488 -0.049622459 -10.744971 0 374500 -10.744971 -10.744971 0.033464497 0.039367103 -0.0024040866 0.063430473 -10.744971 0 374600 -10.744971 -10.744971 -0.0010420196 0.00061761859 -0.0009982912 -0.0027453861 -10.744971 0 374617 -10.744971 -10.744971 -0.00025815216 -0.00024072723 -0.00018218123 -0.00035154801 -10.744971 0 Loop time of 3.55801 on 1 procs for 596 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7449579478 -10.7449705339 -10.7449705339 Force two-norm initial, final = 0.0127128 1.39995e-06 Force max component initial, final = 0.00905173 9.23572e-07 Final line search alpha, max atom move = 1 9.23572e-07 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9958 | 2.9958 | 2.9958 | 0.0 | 84.20 Neigh | 0.002115 | 0.002115 | 0.002115 | 0.0 | 0.06 Comm | 0.11916 | 0.11916 | 0.11916 | 0.0 | 3.35 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.03 Other | | 0.4396 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 374617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374617 -10.743216 -10.743216 2.3529489 -4.017357 3.3775825 7.6986213 -10.743216 0 374700 -10.743253 -10.743253 -0.28383508 -0.44241765 -0.19861855 -0.21046904 -10.743253 0 374800 -10.743253 -10.743253 -0.078929661 -0.066049373 -0.10181282 -0.068926795 -10.743253 0 374900 -10.743253 -10.743253 -0.054460671 -0.065237142 -0.060003483 -0.038141389 -10.743253 0 375000 -10.743253 -10.743253 -0.0066363055 -0.0053463173 -0.0079291101 -0.006633489 -10.743253 0 375100 -10.743253 -10.743253 0.0010434999 0.017097499 -0.0088086112 -0.0051583884 -10.743253 0 375200 -10.743253 -10.743253 0.00066238484 0.0029304098 -0.0011133288 0.00017007352 -10.743253 0 375300 -10.743253 -10.743253 0.00012119831 -6.5324389e-05 0.00040739756 2.1521756e-05 -10.743253 0 375400 -10.743253 -10.743253 6.8329476e-05 0.00025746998 0.00044290418 -0.00049538573 -10.743253 0 375500 -10.743253 -10.743253 -9.6568972e-06 -3.5968789e-06 -5.8862948e-06 -1.9487518e-05 -10.743253 0 375548 -10.743253 -10.743253 1.5864313e-06 2.1081947e-06 1.9800378e-06 6.7106132e-07 -10.743253 0 Loop time of 5.54798 on 1 procs for 931 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7432162165 -10.7432534025 -10.7432534025 Force two-norm initial, final = 0.0249583 8.76685e-09 Force max component initial, final = 0.0202244 5.53944e-09 Final line search alpha, max atom move = 1 5.53944e-09 Iterations, force evaluations = 931 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7383 | 4.7383 | 4.7383 | 0.0 | 85.41 Neigh | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.02 Comm | 0.13486 | 0.13486 | 0.13486 | 0.0 | 2.43 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.01 Modify | 0.022245 | 0.022245 | 0.022245 | 0.0 | 0.40 Other | | 0.6512 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 375548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375548 -10.739333 -10.739333 5.3936797 -5.2701629 4.2178306 17.233371 -10.739333 0 375600 -10.739485 -10.739485 -0.49912015 -1.9289911 -0.072020015 0.50365067 -10.739485 0 375700 -10.73949 -10.73949 -0.010440263 0.29003113 -0.17716864 -0.14418328 -10.73949 0 375800 -10.73949 -10.73949 -0.05202925 0.032350434 -0.1439578 -0.044480381 -10.73949 0 375900 -10.73949 -10.73949 -0.0016660252 0.050978653 -0.039970586 -0.016006143 -10.73949 0 376000 -10.73949 -10.73949 0.0016814597 -0.002492178 0.0061983557 0.0013382014 -10.73949 0 376100 -10.73949 -10.73949 2.1705482e-06 -2.7441346e-05 3.9335924e-05 -5.3829333e-06 -10.73949 0 376200 -10.73949 -10.73949 -5.6983194e-06 -4.3107501e-05 3.6697761e-05 -1.0685217e-05 -10.73949 0 376269 -10.73949 -10.73949 -2.8444799e-08 -1.0849205e-06 1.1265312e-06 -1.2694516e-07 -10.73949 0 Loop time of 4.31179 on 1 procs for 721 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7393327549 -10.7394899017 -10.7394899017 Force two-norm initial, final = 0.0496929 4.84209e-09 Force max component initial, final = 0.0452762 2.95994e-09 Final line search alpha, max atom move = 0.5 1.47997e-09 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6337 | 3.6337 | 3.6337 | 0.0 | 84.27 Neigh | 0.042084 | 0.042084 | 0.042084 | 0.0 | 0.98 Comm | 0.2421 | 0.2421 | 0.2421 | 0.0 | 5.61 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.042416 | 0.042416 | 0.042416 | 0.0 | 0.98 Other | | 0.3513 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376269 -10.734146 -10.734146 7.6728624 -5.7554485 4.6920166 24.082019 -10.734146 0 376300 -10.734412 -10.734412 0.23484594 1.1022666 0.07015754 -0.46788632 -10.734412 0 376400 -10.734435 -10.734435 -0.011633169 0.016651535 0.034921625 -0.086472667 -10.734435 0 376500 -10.734435 -10.734435 -0.019744354 -0.00031501783 -0.0039686319 -0.054949413 -10.734435 0 376600 -10.734435 -10.734435 -0.0089021325 -0.00892687 -0.016684472 -0.0010950554 -10.734435 0 376700 -10.734435 -10.734435 -0.00066163939 0.014445787 0.0018548401 -0.018285546 -10.734435 0 376800 -10.734435 -10.734435 -0.00020170681 0.00078917772 -7.7708338e-06 -0.0013865273 -10.734435 0 376900 -10.734435 -10.734435 -1.5620163e-06 6.7864612e-07 8.7405957e-07 -6.2387546e-06 -10.734435 0 376975 -10.734435 -10.734435 4.8825271e-09 3.1755078e-08 -1.4570311e-08 -2.5371859e-09 -10.734435 0 Loop time of 4.27553 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7341459026 -10.7344352609 -10.7344352609 Force two-norm initial, final = 0.0676807 4.5546e-09 Force max component initial, final = 0.0632818 9.59789e-10 Final line search alpha, max atom move = 0.5 4.79895e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6694 | 3.6694 | 3.6694 | 0.0 | 85.82 Neigh | 0.060809 | 0.060809 | 0.060809 | 0.0 | 1.42 Comm | 0.087474 | 0.087474 | 0.087474 | 0.0 | 2.05 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.021809 | 0.021809 | 0.021809 | 0.0 | 0.51 Other | | 0.4358 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 22 Dangerous builds = 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 : 376975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376975 -10.730469 -10.730469 5.5490542 0.88100943 -1.7724149 17.538568 -10.730469 0 377000 -10.730617 -10.730617 -1.9465238 1.1535728 -3.5770746 -3.4160695 -10.730617 0 377100 -10.730631 -10.730631 0.0011717035 -0.0032499551 0.016709372 -0.0099443061 -10.730631 0 377200 -10.730631 -10.730631 0.0034630601 0.0035721036 0.003084712 0.0037323648 -10.730631 0 377300 -10.730631 -10.730631 -0.00020313647 0.00025356452 0.002559445 -0.0034224189 -10.730631 0 377315 -10.730631 -10.730631 3.6871423e-05 0.0001871399 0.00073029777 -0.0008068234 -10.730631 0 Loop time of 2.07232 on 1 procs for 340 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.730468816 -10.7306305666 -10.7306305666 Force two-norm initial, final = 0.0475412 2.94611e-06 Force max component initial, final = 0.0461004 2.12065e-06 Final line search alpha, max atom move = 1 2.12065e-06 Iterations, force evaluations = 340 679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8144 | 1.8144 | 1.8144 | 0.0 | 87.55 Neigh | 0.027869 | 0.027869 | 0.027869 | 0.0 | 1.34 Comm | 0.073713 | 0.073713 | 0.073713 | 0.0 | 3.56 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.03 Other | | 0.1556 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 377315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377315 -10.724324 -10.724324 8.8470012 -6.0183193 3.7912133 28.76811 -10.724324 0 377400 -10.724727 -10.724727 -0.72022853 1.2806968 -2.3476138 -1.0937686 -10.724727 0 377500 -10.724731 -10.724731 -0.0019185451 -0.005191734 -0.0042347995 0.0036708982 -10.724731 0 377600 -10.724731 -10.724731 -0.0022088143 -0.0012569902 -0.0023562012 -0.0030132516 -10.724731 0 377700 -10.724731 -10.724731 -9.7799527e-06 2.1709919e-05 -3.5900405e-05 -1.5149372e-05 -10.724731 0 377790 -10.724731 -10.724731 -0.00050648041 -0.00053447277 -0.00036204863 -0.00062291984 -10.724731 0 Loop time of 2.85193 on 1 procs for 475 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7243242564 -10.724731121 -10.724731121 Force two-norm initial, final = 0.079663 2.41985e-06 Force max component initial, final = 0.0756343 1.6376e-06 Final line search alpha, max atom move = 1 1.6376e-06 Iterations, force evaluations = 475 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.321 | 2.321 | 2.321 | 0.0 | 81.38 Neigh | 0.028877 | 0.028877 | 0.028877 | 0.0 | 1.01 Comm | 0.078642 | 0.078642 | 0.078642 | 0.0 | 2.76 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.03 Other | | 0.4223 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 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 : 377790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377790 -10.718712 -10.718712 8.5945422 -5.4883568 3.4911829 27.780801 -10.718712 0 377800 -10.719015 -10.719015 1.3767853 4.1152285 0.41292654 -0.39779918 -10.719015 0 377900 -10.719085 -10.719085 0.24170927 -0.32060702 0.78447641 0.26125842 -10.719085 0 378000 -10.719089 -10.719089 0.098603236 -0.099001873 0.25910591 0.13570567 -10.719089 0 378100 -10.71909 -10.71909 -0.043285748 -0.15587228 0.19425913 -0.16824409 -10.71909 0 378200 -10.71909 -10.71909 -0.02527934 -0.018661772 -0.028480526 -0.02869572 -10.71909 0 378300 -10.71909 -10.71909 -0.007151956 -0.014482514 -0.0083466243 0.00137327 -10.71909 0 378400 -10.71909 -10.71909 0.00043065498 0.00085696784 -0.00018894132 0.0006239384 -10.71909 0 378500 -10.71909 -10.71909 1.783201e-06 -0.00010255767 0.00016082094 -5.2913665e-05 -10.71909 0 378509 -10.71909 -10.71909 -1.8724862e-08 -3.1167307e-06 1.9771818e-06 1.0833743e-06 -10.71909 0 Loop time of 4.36058 on 1 procs for 719 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7187118168 -10.7190896532 -10.7190896532 Force two-norm initial, final = 0.0767384 5.2791e-08 Force max component initial, final = 0.0730646 1.18428e-08 Final line search alpha, max atom move = 0.5 5.92139e-09 Iterations, force evaluations = 719 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5721 | 3.5721 | 3.5721 | 0.0 | 81.92 Neigh | 0.087049 | 0.087049 | 0.087049 | 0.0 | 2.00 Comm | 0.2098 | 0.2098 | 0.2098 | 0.0 | 4.81 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0014029 | 0.0014029 | 0.0014029 | 0.0 | 0.03 Other | | 0.49 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 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 : 378509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378509 -10.713724 -10.713724 7.8846106 -4.7462905 3.1416944 25.258428 -10.713724 0 378600 -10.714036 -10.714036 -0.08527877 -0.11334336 -0.048850234 -0.093642718 -10.714036 0 378700 -10.714036 -10.714036 -0.030889127 0.078542581 0.011403678 -0.18261364 -10.714036 0 378800 -10.714036 -10.714036 -0.0038007991 -0.0067482328 -0.0061766238 0.0015224593 -10.714036 0 378900 -10.714036 -10.714036 5.731735e-05 5.0718052e-05 0.00010811214 1.3121857e-05 -10.714036 0 379000 -10.714036 -10.714036 -2.5759893e-07 -2.9935413e-06 2.6569485e-06 -4.36204e-07 -10.714036 0 379100 -10.714036 -10.714036 -2.6063811e-09 1.9031795e-10 -1.491038e-09 -6.5184231e-09 -10.714036 0 379134 -10.714036 -10.714036 -2.8250801e-08 -4.1870478e-08 -2.8283435e-08 -1.459849e-08 -10.714036 0 Loop time of 3.77152 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 = -10.7137239052 -10.7140364799 -10.7140364799 Force two-norm initial, final = 0.069641 1.40345e-10 Force max component initial, final = 0.066454 1.10207e-10 Final line search alpha, max atom move = 1 1.10207e-10 Iterations, force evaluations = 625 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3378 | 3.3378 | 3.3378 | 0.0 | 88.50 Neigh | 0.044144 | 0.044144 | 0.044144 | 0.0 | 1.17 Comm | 0.14512 | 0.14512 | 0.14512 | 0.0 | 3.85 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.03 Other | | 0.243 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 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 : 379134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379134 -10.70956 -10.70956 6.5756084 -4.2151235 2.5567105 21.385238 -10.70956 0 379200 -10.709781 -10.709781 -0.26710181 -0.23096265 -0.17443835 -0.39590444 -10.709781 0 379300 -10.709785 -10.709785 0.065865217 0.061228255 0.10505703 0.031310362 -10.709785 0 379400 -10.709785 -10.709785 0.02954368 0.035236473 0.034228814 0.019165753 -10.709785 0 379500 -10.709785 -10.709785 -0.0012166406 -0.0013376031 -0.0010317834 -0.0012805352 -10.709785 0 379571 -10.709785 -10.709785 0.00012840898 -0.00012100744 1.087208e-05 0.00049536229 -10.709785 0 Loop time of 2.63319 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7095598742 -10.7097851744 -10.7097851744 Force two-norm initial, final = 0.059031 1.53418e-06 Force max component initial, final = 0.0562829 1.30369e-06 Final line search alpha, max atom move = 1 1.30369e-06 Iterations, force evaluations = 437 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1291 | 2.1291 | 2.1291 | 0.0 | 80.86 Neigh | 0.06469 | 0.06469 | 0.06469 | 0.0 | 2.46 Comm | 0.097705 | 0.097705 | 0.097705 | 0.0 | 3.71 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.03 Other | | 0.3407 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 379571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379571 -10.706291 -10.706291 5.6745655 -3.0625916 2.1127414 17.973547 -10.706291 0 379600 -10.706434 -10.706434 -1.2524048 -1.4427317 -0.53893711 -1.7755457 -10.706434 0 379700 -10.706443 -10.706443 0.012397332 0.060443825 -0.0033804242 -0.019871406 -10.706443 0 379800 -10.706443 -10.706443 0.0031687172 0.010611904 0.0029880937 -0.0040938463 -10.706443 0 379900 -10.706443 -10.706443 0.0075150912 0.022400043 -0.00039420986 0.00053944023 -10.706443 0 380000 -10.706443 -10.706443 0.0014766842 0.0014727224 0.0019911243 0.00096620578 -10.706443 0 380100 -10.706443 -10.706443 -0.0001894299 -0.00011742987 -0.0002028935 -0.00024796632 -10.706443 0 380139 -10.706443 -10.706443 -0.00029586613 -0.00012691797 -0.00046779069 -0.00029288971 -10.706443 0 Loop time of 3.40649 on 1 procs for 568 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7062914173 -10.7064429902 -10.7064429902 Force two-norm initial, final = 0.0492923 1.49633e-06 Force max component initial, final = 0.0473174 1.23178e-06 Final line search alpha, max atom move = 1 1.23178e-06 Iterations, force evaluations = 568 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9328 | 2.9328 | 2.9328 | 0.0 | 86.10 Neigh | 0.044059 | 0.044059 | 0.044059 | 0.0 | 1.29 Comm | 0.037076 | 0.037076 | 0.037076 | 0.0 | 1.09 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.03 Other | | 0.3912 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 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 : 380139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380139 -10.703975 -10.703975 4.2491107 -1.9707759 1.5765208 13.141587 -10.703975 0 380200 -10.704055 -10.704055 0.38721605 -0.1637711 0.87090465 0.4545146 -10.704055 0 380300 -10.704057 -10.704057 -0.027680727 0.016134129 -0.055982006 -0.043194305 -10.704057 0 380400 -10.704057 -10.704057 -0.047992266 0.040962056 -0.090503565 -0.094435288 -10.704057 0 380500 -10.704057 -10.704057 -0.051011745 -0.058622662 -0.05074775 -0.043664823 -10.704057 0 380600 -10.704057 -10.704057 -0.0075713875 -0.014797915 -0.0031383451 -0.0047779024 -10.704057 0 380696 -10.704057 -10.704057 -0.00014819474 0.00085875358 -8.894658e-05 -0.0012143912 -10.704057 0 Loop time of 3.3583 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 = -10.7039749489 -10.7040573769 -10.7040573769 Force two-norm initial, final = 0.0359383 3.94597e-06 Force max component initial, final = 0.0346054 3.19782e-06 Final line search alpha, max atom move = 1 3.19782e-06 Iterations, force evaluations = 557 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8985 | 2.8985 | 2.8985 | 0.0 | 86.31 Neigh | 0.027904 | 0.027904 | 0.027904 | 0.0 | 0.83 Comm | 0.097746 | 0.097746 | 0.097746 | 0.0 | 2.91 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.03 Other | | 0.3329 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380696 -10.702599 -10.702599 2.0934397 -1.4412891 0.40889902 7.3127093 -10.702599 0 380700 -10.702605 -10.702605 -6.0035009 -8.1878395 -10.540262 0.71759907 -10.702605 0 380800 -10.702627 -10.702627 0.01952584 -0.0055214407 0.0068515065 0.057247455 -10.702627 0 380900 -10.702627 -10.702627 -0.035192569 -0.03647192 -0.043769507 -0.025336279 -10.702627 0 381000 -10.702627 -10.702627 -0.00037556863 -0.00081270885 -0.00075081083 0.00043681381 -10.702627 0 381100 -10.702627 -10.702627 -0.00073606778 -0.00022090915 -0.0012445856 -0.00074270863 -10.702627 0 381127 -10.702627 -10.702627 -2.2687935e-06 -1.3174513e-05 -2.1672555e-06 8.5353877e-06 -10.702627 0 Loop time of 2.59534 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7025989355 -10.7026268069 -10.7026268069 Force two-norm initial, final = 0.0200917 4.05307e-07 Force max component initial, final = 0.0192601 7.93606e-08 Final line search alpha, max atom move = 0.5 3.96803e-08 Iterations, force evaluations = 431 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0398 | 2.0398 | 2.0398 | 0.0 | 78.59 Neigh | 0.044076 | 0.044076 | 0.044076 | 0.0 | 1.70 Comm | 0.07252 | 0.07252 | 0.07252 | 0.0 | 2.79 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.03 Other | | 0.4379 | | | 16.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381127 -10.702142 -10.702142 0.56741622 -0.62277353 0.19589019 2.129132 -10.702142 0 381200 -10.702146 -10.702146 -0.021732804 0.059285563 -0.02400784 -0.10047613 -10.702146 0 381300 -10.702146 -10.702146 -0.030260555 0.030659106 -0.1068944 -0.014546371 -10.702146 0 381400 -10.702146 -10.702146 0.0021086863 0.0010175866 0.0032095451 0.0020989271 -10.702146 0 381500 -10.702146 -10.702146 0.0016707984 0.00047411033 -0.010120033 0.014658317 -10.702146 0 381595 -10.702146 -10.702146 -0.00010694984 0.00031454996 -0.00019089122 -0.00044450826 -10.702146 0 Loop time of 2.78591 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7021421737 -10.7021462039 -10.7021462039 Force two-norm initial, final = 0.00607534 1.63959e-06 Force max component initial, final = 0.00560822 1.17085e-06 Final line search alpha, max atom move = 1 1.17085e-06 Iterations, force evaluations = 468 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3952 | 2.3952 | 2.3952 | 0.0 | 85.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1185 | 0.1185 | 0.1185 | 0.0 | 4.25 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.03 Other | | 0.2711 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381595 -10.702619 -10.702619 -0.74470667 0.39028112 -0.2522431 -2.372158 -10.702619 0 381600 -10.702621 -10.702621 0.2778522 0.024545066 1.4146095 -0.60559792 -10.702621 0 381700 -10.702623 -10.702623 0.015699961 0.017790051 0.011864668 0.017445164 -10.702623 0 381800 -10.702623 -10.702623 -0.0026434911 -0.0063276461 0.0032664305 -0.0048692578 -10.702623 0 381900 -10.702623 -10.702623 0.00015753092 0.00014401911 0.00011386286 0.0002147108 -10.702623 0 381950 -10.702623 -10.702623 -1.1157512e-08 -3.5404709e-07 1.6037799e-06 -1.2832053e-06 -10.702623 0 Loop time of 2.1437 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7026189641 -10.7026227177 -10.7026227177 Force two-norm initial, final = 0.00653534 1.12635e-07 Force max component initial, final = 0.00624855 2.5642e-08 Final line search alpha, max atom move = 0.5 1.2821e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7198 | 1.7198 | 1.7198 | 0.0 | 80.22 Neigh | 0.021473 | 0.021473 | 0.021473 | 0.0 | 1.00 Comm | 0.086019 | 0.086019 | 0.086019 | 0.0 | 4.01 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.03 Other | | 0.3156 | | | 14.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381950 -10.704038 -10.704038 -2.2335554 1.1545468 -0.44782688 -7.4073861 -10.704038 0 382000 -10.704065 -10.704065 0.066880508 0.93407125 -0.064308974 -0.66912075 -10.704065 0 382100 -10.704066 -10.704066 0.0053506908 -0.0013729287 0.0091814872 0.0082435138 -10.704066 0 382200 -10.704066 -10.704066 0.00026933134 0.00050368693 0.00013710202 0.00016720508 -10.704066 0 382300 -10.704066 -10.704066 3.3695557e-05 8.0197109e-05 0.00010906451 -8.8174948e-05 -10.704066 0 382305 -10.704066 -10.704066 3.8160814e-08 -1.4874774e-06 1.3941973e-06 2.0776251e-07 -10.704066 0 Loop time of 2.14828 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7040382524 -10.7040656867 -10.7040656867 Force two-norm initial, final = 0.0201693 1.04663e-07 Force max component initial, final = 0.0195112 2.49706e-08 Final line search alpha, max atom move = 0.5 1.24853e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8086 | 1.8086 | 1.8086 | 0.0 | 84.19 Neigh | 0.038896 | 0.038896 | 0.038896 | 0.0 | 1.81 Comm | 0.065758 | 0.065758 | 0.065758 | 0.0 | 3.06 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.03 Other | | 0.2342 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 382305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382305 -10.706385 -10.706385 -3.6456896 2.0160068 -1.2787095 -11.674366 -10.706385 0 382400 -10.706454 -10.706454 0.3424649 0.43551464 0.15407579 0.43780426 -10.706454 0 382500 -10.706457 -10.706457 0.010773304 -0.013579109 0.16815208 -0.12225306 -10.706457 0 382600 -10.706457 -10.706457 -0.01518266 -0.073544774 -0.077001811 0.10499861 -10.706457 0 382700 -10.706458 -10.706458 -0.065294385 -0.030260035 -0.1130487 -0.052574415 -10.706458 0 382800 -10.706458 -10.706458 0.00079306345 -0.017038716 0.015193834 0.0042240727 -10.706458 0 382900 -10.706458 -10.706458 0.010930166 0.017528552 0.004231831 0.011030115 -10.706458 0 383000 -10.706458 -10.706458 0.0022695722 0.0020888445 0.012458556 -0.0077386842 -10.706458 0 383100 -10.706458 -10.706458 -0.00027501027 -0.00027203294 -0.00094796422 0.00039496636 -10.706458 0 383200 -10.706458 -10.706458 2.3878051e-07 -0.00031917186 0.00057142617 -0.00025153797 -10.706458 0 383300 -10.706458 -10.706458 6.529191e-05 7.7583594e-05 -3.3148631e-05 0.00015144077 -10.706458 0 383361 -10.706458 -10.706458 2.2655749e-07 4.8782925e-07 3.0891291e-06 -2.8972859e-06 -10.706458 0 Loop time of 6.37155 on 1 procs for 1056 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7063854542 -10.7064575488 -10.7064575488 Force two-norm initial, final = 0.0320362 1.4297e-08 Force max component initial, final = 0.0307473 8.13472e-09 Final line search alpha, max atom move = 0.5 4.06736e-09 Iterations, force evaluations = 1056 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4038 | 5.4038 | 5.4038 | 0.0 | 84.81 Neigh | 0.046302 | 0.046302 | 0.046302 | 0.0 | 0.73 Comm | 0.25388 | 0.25388 | 0.25388 | 0.0 | 3.98 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.01 Modify | 0.0021243 | 0.0021243 | 0.0021243 | 0.0 | 0.03 Other | | 0.6651 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 383361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383361 -10.709649 -10.709649 -4.8739311 2.987124 -1.7263239 -15.882593 -10.709649 0 383400 -10.709779 -10.709779 -0.24861297 0.97959558 0.53040459 -2.2558391 -10.709779 0 383500 -10.709784 -10.709784 -0.16486347 0.10551549 -0.11012314 -0.48998275 -10.709784 0 383600 -10.709784 -10.709784 0.057967959 0.082549328 0.0053553955 0.085999154 -10.709784 0 383700 -10.709784 -10.709784 -0.0054712425 -0.016141037 -0.0055998696 0.0053271788 -10.709784 0 383800 -10.709784 -10.709784 -0.0068068976 -0.0098872725 -0.0021503521 -0.008383068 -10.709784 0 383900 -10.709784 -10.709784 -0.00039984985 -0.00072892975 -7.8641141e-05 -0.00039197867 -10.709784 0 384000 -10.709784 -10.709784 -4.6512124e-05 -0.00013749392 5.6968516e-05 -5.9010971e-05 -10.709784 0 384035 -10.709784 -10.709784 1.5248007e-05 -0.00013844981 0.00016255126 2.1642574e-05 -10.709784 0 Loop time of 4.08547 on 1 procs for 674 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7096490241 -10.709784054 -10.709784054 Force two-norm initial, final = 0.0436907 5.67839e-07 Force max component initial, final = 0.0418233 4.27957e-07 Final line search alpha, max atom move = 1 4.27957e-07 Iterations, force evaluations = 674 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5164 | 3.5164 | 3.5164 | 0.0 | 86.07 Neigh | 0.049383 | 0.049383 | 0.049383 | 0.0 | 1.21 Comm | 0.12688 | 0.12688 | 0.12688 | 0.0 | 3.11 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.001332 | 0.001332 | 0.001332 | 0.0 | 0.03 Other | | 0.3912 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 384035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384035 -10.713798 -10.713798 -6.0844935 3.6619894 -2.1951648 -19.720305 -10.713798 0 384100 -10.714005 -10.714005 1.0734692 1.2936914 1.7789742 0.14774193 -10.714005 0 384200 -10.71401 -10.71401 0.081680248 0.080212995 0.031995203 0.13283254 -10.71401 0 384300 -10.71401 -10.71401 0.093781161 -0.015573476 0.13846032 0.15845664 -10.71401 0 384400 -10.71401 -10.71401 0.0075234861 -0.0044205252 0.018329219 0.0086617645 -10.71401 0 384500 -10.71401 -10.71401 0.0012556626 0.001211335 0.0022452389 0.00031041393 -10.71401 0 384522 -10.71401 -10.71401 0.00018599153 0.00056549127 0.00040057408 -0.00040809077 -10.71401 0 Loop time of 2.97357 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.713798258 -10.7140102029 -10.7140102029 Force two-norm initial, final = 0.054242 2.82878e-06 Force max component initial, final = 0.0519169 1.48821e-06 Final line search alpha, max atom move = 1 1.48821e-06 Iterations, force evaluations = 487 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5059 | 2.5059 | 2.5059 | 0.0 | 84.27 Neigh | 0.027978 | 0.027978 | 0.027978 | 0.0 | 0.94 Comm | 0.13243 | 0.13243 | 0.13243 | 0.0 | 4.45 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.03 Other | | 0.3061 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384522 -10.718746 -10.718746 -7.2933421 3.9063234 -2.7837583 -23.002591 -10.718746 0 384600 -10.719034 -10.719034 -0.12614256 -0.29345715 -0.16036444 0.075393907 -10.719034 0 384700 -10.719037 -10.719037 -0.0085558215 -0.024158333 0.019342485 -0.020851616 -10.719037 0 384800 -10.719037 -10.719037 -0.00097463302 0.014830728 0.017706345 -0.035460972 -10.719037 0 384900 -10.719037 -10.719037 0.0055676225 -0.0019404454 0.0014427103 0.017200602 -10.719037 0 385000 -10.719037 -10.719037 -0.00027284224 -0.00014355812 -0.00023267682 -0.00044229179 -10.719037 0 385052 -10.719037 -10.719037 -0.0003207255 -0.00085844136 -0.0004214206 0.00031768545 -10.719037 0 Loop time of 3.25214 on 1 procs for 530 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7187456702 -10.719037287 -10.719037287 Force two-norm initial, final = 0.0631742 2.65656e-06 Force max component initial, final = 0.0605403 2.25835e-06 Final line search alpha, max atom move = 1 2.25835e-06 Iterations, force evaluations = 530 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7752 | 2.7752 | 2.7752 | 0.0 | 85.33 Neigh | 0.068083 | 0.068083 | 0.068083 | 0.0 | 2.09 Comm | 0.17881 | 0.17881 | 0.17881 | 0.0 | 5.50 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.03 Other | | 0.2288 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 385052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385052 -10.724309 -10.724309 -7.8737915 4.5510658 -3.0614795 -25.110961 -10.724309 0 385100 -10.724644 -10.724644 -0.64403991 -0.28166333 -2.4327353 0.78227892 -10.724644 0 385200 -10.724662 -10.724662 0.011278502 0.059881115 -0.018280256 -0.0077653538 -10.724662 0 385300 -10.724662 -10.724662 -0.0051294197 -0.010231715 0.0015433254 -0.0066998695 -10.724662 0 385400 -10.724662 -10.724662 -0.00025908891 -0.00077661233 0.00030213247 -0.00030278686 -10.724662 0 385500 -10.724662 -10.724662 0.00048762769 0.0004772738 0.0013592051 -0.0003735958 -10.724662 0 385600 -10.724662 -10.724662 0.0013101515 0.002186377 0.00042237237 0.0013217051 -10.724662 0 385700 -10.724662 -10.724662 2.0514093e-06 -9.7430584e-06 1.229579e-05 3.6014964e-06 -10.724662 0 385758 -10.724662 -10.724662 -3.1539433e-08 2.1352757e-08 1.0772005e-07 -2.2369111e-07 -10.724662 0 Loop time of 4.29764 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7243094593 -10.7246618622 -10.7246618622 Force two-norm initial, final = 0.0691031 2.01656e-08 Force max component initial, final = 0.0660669 4.82634e-09 Final line search alpha, max atom move = 0.5 2.41317e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.604 | 3.604 | 3.604 | 0.0 | 83.86 Neigh | 0.030028 | 0.030028 | 0.030028 | 0.0 | 0.70 Comm | 0.12806 | 0.12806 | 0.12806 | 0.0 | 2.98 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.00143 | 0.00143 | 0.00143 | 0.0 | 0.03 Other | | 0.5338 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 385758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385758 -10.730177 -10.730177 -7.8832434 5.3009086 -3.3058787 -25.64476 -10.730177 0 385800 -10.730529 -10.730529 -3.1385989 -3.992501 0.078409414 -5.501705 -10.730529 0 385900 -10.730542 -10.730542 0.3761911 0.20030026 0.45848555 0.46978747 -10.730542 0 386000 -10.730545 -10.730545 0.14984227 0.082320487 0.44854144 -0.081335116 -10.730545 0 386100 -10.730547 -10.730547 0.19564629 0.37462963 0.23646706 -0.024157812 -10.730547 0 386200 -10.730549 -10.730549 0.0031784951 0.0093048649 0.0039761813 -0.0037455608 -10.730549 0 386300 -10.730549 -10.730549 1.6803906e-05 9.9539514e-05 7.698442e-05 -0.00012611222 -10.730549 0 386400 -10.730549 -10.730549 -2.083788e-05 6.2094994e-05 -2.6878436e-05 -9.7730197e-05 -10.730549 0 386464 -10.730549 -10.730549 -5.542912e-08 -1.0996433e-07 -1.5028419e-08 -4.1294608e-08 -10.730549 0 Loop time of 4.33793 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7301767442 -10.7305490597 -10.7305490597 Force two-norm initial, final = 0.0709534 1.64991e-08 Force max component initial, final = 0.0674472 3.5114e-09 Final line search alpha, max atom move = 0.5 1.7557e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7321 | 3.7321 | 3.7321 | 0.0 | 86.03 Neigh | 0.052546 | 0.052546 | 0.052546 | 0.0 | 1.21 Comm | 0.066976 | 0.066976 | 0.066976 | 0.0 | 1.54 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.02175 | 0.02175 | 0.02175 | 0.0 | 0.50 Other | | 0.4643 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 386464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386464 -10.735834 -10.735834 -7.604561 4.7482586 -3.3739875 -24.187954 -10.735834 0 386500 -10.736148 -10.736148 -3.0890148 -6.513752 -0.32553863 -2.4277536 -10.736148 0 386600 -10.736168 -10.736168 0.1151338 0.20398548 -0.069212384 0.21062831 -10.736168 0 386700 -10.736168 -10.736168 -0.01572294 -0.0037954611 -0.043772365 0.00039900661 -10.736168 0 386800 -10.736168 -10.736168 -0.0049922774 -0.011916911 -0.00015589753 -0.0029040241 -10.736168 0 386900 -10.736168 -10.736168 0.00044742014 0.00083998769 0.00016283805 0.00033943469 -10.736168 0 386944 -10.736168 -10.736168 2.8532342e-05 2.2956807e-05 4.0436295e-05 2.2203923e-05 -10.736168 0 Loop time of 2.95276 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7358339675 -10.7361682794 -10.7361682794 Force two-norm initial, final = 0.0668928 1.54113e-07 Force max component initial, final = 0.0635935 1.06289e-07 Final line search alpha, max atom move = 0.5 5.31443e-08 Iterations, force evaluations = 480 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4239 | 2.4239 | 2.4239 | 0.0 | 82.09 Neigh | 0.086345 | 0.086345 | 0.086345 | 0.0 | 2.92 Comm | 0.15259 | 0.15259 | 0.15259 | 0.0 | 5.17 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.021364 | 0.021364 | 0.021364 | 0.0 | 0.72 Other | | 0.2683 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 386944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386944 -10.740573 -10.740573 -6.2223301 4.3103111 -3.1485819 -19.828719 -10.740573 0 387000 -10.740787 -10.740787 0.67413062 0.82306072 0.43351889 0.76581225 -10.740787 0 387100 -10.740795 -10.740795 0.015454955 0.33482212 -0.12105955 -0.1673977 -10.740795 0 387200 -10.740797 -10.740797 0.025740517 -0.31396943 0.10372434 0.28746664 -10.740797 0 387300 -10.740799 -10.740799 0.16468143 1.3203699 0.12652778 -0.95285338 -10.740799 0 387400 -10.7408 -10.7408 -0.0028634706 0.0020625089 -0.0024990305 -0.0081538903 -10.7408 0 387500 -10.7408 -10.7408 -0.00085707582 -0.00047175947 0.00015650861 -0.0022559766 -10.7408 0 387600 -10.7408 -10.7408 -1.2897828e-05 -7.385812e-06 -4.9089653e-07 -3.0816775e-05 -10.7408 0 387660 -10.7408 -10.7408 1.865371e-07 1.8699958e-07 7.7701613e-07 -4.0440439e-07 -10.7408 0 Loop time of 4.34412 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7405732221 -10.7407998713 -10.7407998713 Force two-norm initial, final = 0.0552108 8.20645e-09 Force max component initial, final = 0.0521157 2.40762e-09 Final line search alpha, max atom move = 0.5 1.20381e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6191 | 3.6191 | 3.6191 | 0.0 | 83.31 Neigh | 0.048369 | 0.048369 | 0.048369 | 0.0 | 1.11 Comm | 0.22987 | 0.22987 | 0.22987 | 0.0 | 5.29 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0013833 | 0.0013833 | 0.0013833 | 0.0 | 0.03 Other | | 0.4452 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 387660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387660 -10.743572 -10.743572 -3.8448079 3.3669907 -2.5679347 -12.33348 -10.743572 0 387700 -10.743658 -10.743658 -0.15800452 0.026159697 -0.43467943 -0.065493826 -10.743658 0 387800 -10.743662 -10.743662 -0.001119468 -0.020952229 -0.012481317 0.030075142 -10.743662 0 387900 -10.743663 -10.743663 -0.017223046 -0.015380126 -0.020615122 -0.01567389 -10.743663 0 388000 -10.743663 -10.743663 0.0012745197 0.0055623565 0.0095211926 -0.01125999 -10.743663 0 388100 -10.743663 -10.743663 0.0021756152 0.0013173142 0.0025942312 0.0026153002 -10.743663 0 388200 -10.743663 -10.743663 -0.000296277 0.00062568135 -0.00010930717 -0.0014052052 -10.743663 0 388300 -10.743663 -10.743663 -5.9195164e-05 -0.00018006946 -0.00037836943 0.0003808534 -10.743663 0 388306 -10.743663 -10.743663 -8.8536819e-05 -0.00066286054 -0.0012055287 0.0016027787 -10.743663 0 Loop time of 3.89331 on 1 procs for 646 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7435721624 -10.7436627476 -10.7436627476 Force two-norm initial, final = 0.0350627 5.77886e-06 Force max component initial, final = 0.0324078 4.21174e-06 Final line search alpha, max atom move = 1 4.21174e-06 Iterations, force evaluations = 646 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2919 | 3.2919 | 3.2919 | 0.0 | 84.55 Neigh | 0.041003 | 0.041003 | 0.041003 | 0.0 | 1.05 Comm | 0.10097 | 0.10097 | 0.10097 | 0.0 | 2.59 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.042077 | 0.042077 | 0.042077 | 0.0 | 1.08 Other | | 0.4171 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388306 -10.744133 -10.744133 -0.61060758 1.9386577 -1.6421424 -2.128338 -10.744133 0 388400 -10.744141 -10.744141 -0.10261447 0.095592565 -0.093018435 -0.31041755 -10.744141 0 388500 -10.744141 -10.744141 0.03419849 0.059176927 0.065725115 -0.022306573 -10.744141 0 388600 -10.744141 -10.744141 0.0029693394 0.0011049993 0.0023334685 0.0054695504 -10.744141 0 388650 -10.744141 -10.744141 -0.00023325712 0.00037173748 -0.00029753388 -0.00077397496 -10.744141 0 Loop time of 2.04963 on 1 procs for 344 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.74413278 -10.7441411731 -10.7441411731 Force two-norm initial, final = 0.00900018 3.38459e-06 Force max component initial, final = 0.00559165 2.03344e-06 Final line search alpha, max atom move = 1 2.03344e-06 Iterations, force evaluations = 344 687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7105 | 1.7105 | 1.7105 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14247 | 0.14247 | 0.14247 | 0.0 | 6.95 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.03 Other | | 0.1959 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388650 -10.741998 -10.741998 3.0107596 0.20271659 -0.50368544 9.3332477 -10.741998 0 388700 -10.742047 -10.742047 0.096669621 0.15018464 0.12671546 0.013108762 -10.742047 0 388800 -10.742048 -10.742048 0.05855917 -0.021335127 0.093447713 0.10356492 -10.742048 0 388900 -10.742048 -10.742048 0.041259254 0.089472102 0.018873101 0.015432559 -10.742048 0 389000 -10.742048 -10.742048 0.022563672 -0.0019164007 0.035908003 0.033699415 -10.742048 0 389100 -10.742049 -10.742049 0.0022538353 -0.0011610773 0.0056193981 0.002303185 -10.742049 0 389200 -10.742049 -10.742049 0.0036345387 0.010166968 -0.0029917349 0.0037283833 -10.742049 0 389300 -10.742049 -10.742049 7.1885124e-05 -6.0158757e-05 0.00019051161 8.5302517e-05 -10.742049 0 389359 -10.742049 -10.742049 2.1145659e-07 -9.3939445e-06 -1.2033723e-05 2.2062038e-05 -10.742049 0 Loop time of 4.24138 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7419975414 -10.7420485057 -10.7420485057 Force two-norm initial, final = 0.0252388 1.35046e-07 Force max component initial, final = 0.0245201 5.79586e-08 Final line search alpha, max atom move = 0.5 2.89793e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7689 | 3.7689 | 3.7689 | 0.0 | 88.86 Neigh | 0.022549 | 0.022549 | 0.022549 | 0.0 | 0.53 Comm | 0.082258 | 0.082258 | 0.082258 | 0.0 | 1.94 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.03 Other | | 0.3661 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 389359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389359 -10.737517 -10.737517 6.1383662 -1.5923522 0.40580807 19.601643 -10.737517 0 389400 -10.737714 -10.737714 0.41198236 0.86075109 0.22749474 0.14770126 -10.737714 0 389500 -10.737722 -10.737722 -0.022904669 -0.024546446 -0.018552776 -0.025614785 -10.737722 0 389600 -10.737722 -10.737722 -0.0076497141 -0.0023912467 0.00016964429 -0.02072754 -10.737722 0 389700 -10.737722 -10.737722 0.040113107 0.023270493 0.062839221 0.034229609 -10.737722 0 389800 -10.737722 -10.737722 0.00030477401 0.00055729803 0.0010264916 -0.00066946759 -10.737722 0 389900 -10.737722 -10.737722 6.0507285e-06 3.3799802e-06 -2.6513599e-05 4.1285804e-05 -10.737722 0 389976 -10.737722 -10.737722 -1.013129e-05 0.00014576912 -8.7175893e-05 -8.8987102e-05 -10.737722 0 Loop time of 3.74678 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 = -10.7375166001 -10.7377224124 -10.7377224124 Force two-norm initial, final = 0.0530061 5.11222e-07 Force max component initial, final = 0.0515026 3.83135e-07 Final line search alpha, max atom move = 1 3.83135e-07 Iterations, force evaluations = 617 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1315 | 3.1315 | 3.1315 | 0.0 | 83.58 Neigh | 0.06796 | 0.06796 | 0.06796 | 0.0 | 1.81 Comm | 0.18547 | 0.18547 | 0.18547 | 0.0 | 4.95 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.03 Other | | 0.3604 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 389976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389976 -10.731483 -10.731483 8.5970627 -3.0243689 1.2781641 27.537393 -10.731483 0 390000 -10.731832 -10.731832 -0.14217968 1.847119 -2.0861574 -0.18750066 -10.731832 0 390100 -10.731861 -10.731861 0.54374079 0.87801574 -0.038497459 0.79170408 -10.731861 0 390200 -10.731863 -10.731863 0.021887233 -0.11817435 0.24769354 -0.063857489 -10.731863 0 390300 -10.731864 -10.731864 -0.094078036 -0.37676864 0.10315715 -0.0086226214 -10.731864 0 390400 -10.731866 -10.731866 -0.012286716 0.0046497587 0.010761261 -0.052271168 -10.731866 0 390500 -10.731866 -10.731866 5.5678824e-05 0.0033577813 0.0049128468 -0.0081035916 -10.731866 0 390600 -10.731866 -10.731866 0.00057500882 0.0010226634 0.00094179791 -0.00023943488 -10.731866 0 390700 -10.731866 -10.731866 -1.1305739e-05 -0.00026447093 -0.00010398015 0.00033453386 -10.731866 0 390800 -10.731866 -10.731866 0.00011279413 5.7339515e-05 0.00035120298 -7.0160102e-05 -10.731866 0 390895 -10.731866 -10.731866 3.4081802e-05 9.6169442e-05 2.1158059e-05 -1.5082096e-05 -10.731866 0 Loop time of 5.5855 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.731483119 -10.731866121 -10.731866121 Force two-norm initial, final = 0.074674 2.62587e-07 Force max component initial, final = 0.0723704 2.52863e-07 Final line search alpha, max atom move = 1 2.52863e-07 Iterations, force evaluations = 919 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6347 | 4.6347 | 4.6347 | 0.0 | 82.98 Neigh | 0.13037 | 0.13037 | 0.13037 | 0.0 | 2.33 Comm | 0.2538 | 0.2538 | 0.2538 | 0.0 | 4.54 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.01 Modify | 0.0018167 | 0.0018167 | 0.0018167 | 0.0 | 0.03 Other | | 0.5645 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 390895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390895 -10.72477 -10.72477 9.7429696 -4.0075027 1.6064729 31.629939 -10.72477 0 390900 -10.725094 -10.725094 -18.266921 -16.468444 -16.239998 -22.092319 -10.725094 0 391000 -10.72527 -10.72527 0.059493631 0.018421229 0.089562403 0.070497261 -10.72527 0 391100 -10.725271 -10.725271 -0.016980973 0.01513058 -0.027916847 -0.038156653 -10.725271 0 391200 -10.725271 -10.725271 0.0060589019 0.00078087058 0.0082616202 0.0091342149 -10.725271 0 391300 -10.725271 -10.725271 -0.00085749877 0.0052014374 -0.0016625175 -0.0061114162 -10.725271 0 391400 -10.725271 -10.725271 0.0073775015 0.010782163 0.0067163992 0.0046339424 -10.725271 0 391500 -10.725271 -10.725271 0.00019947883 0.00063728507 -0.001619501 0.0015806524 -10.725271 0 391584 -10.725271 -10.725271 -0.00016452552 -0.00096040425 -3.9532493e-05 0.00050636019 -10.725271 0 Loop time of 4.19031 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.724770161 -10.7252706556 -10.7252706556 Force two-norm initial, final = 0.0859595 3.03632e-06 Force max component initial, final = 0.0831535 2.52625e-06 Final line search alpha, max atom move = 1 2.52625e-06 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3812 | 3.3812 | 3.3812 | 0.0 | 80.69 Neigh | 0.046634 | 0.046634 | 0.046634 | 0.0 | 1.11 Comm | 0.27826 | 0.27826 | 0.27826 | 0.0 | 6.64 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.021774 | 0.021774 | 0.021774 | 0.0 | 0.52 Other | | 0.4622 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391584 -10.718084 -10.718084 10.15436 -4.5010425 1.8779532 33.08617 -10.718084 0 391600 -10.718536 -10.718536 0.27923543 0.81433335 -0.32728049 0.35065342 -10.718536 0 391700 -10.718609 -10.718609 0.58299137 0.32895446 1.066417 0.35360261 -10.718609 0 391800 -10.718613 -10.718613 0.11154733 0.16688379 -0.045738329 0.21349652 -10.718613 0 391900 -10.718614 -10.718614 -0.066168476 -0.29709635 -0.13182929 0.2304202 -10.718614 0 392000 -10.718616 -10.718616 -0.0023194815 0.019596343 0.0024274912 -0.028982279 -10.718616 0 392100 -10.718616 -10.718616 0.00095776647 0.0023328513 0.0010669112 -0.00052646311 -10.718616 0 392200 -10.718616 -10.718616 9.7095977e-06 2.522774e-05 -1.0819443e-05 1.4720496e-05 -10.718616 0 392256 -10.718616 -10.718616 -3.9276129e-06 -1.5442269e-06 -2.6420824e-06 -7.5965294e-06 -10.718616 0 Loop time of 4.10107 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7180841027 -10.718615708 -10.718615708 Force two-norm initial, final = 0.0899976 2.2289e-08 Force max component initial, final = 0.0870162 1.99775e-08 Final line search alpha, max atom move = 1 1.99775e-08 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5504 | 3.5504 | 3.5504 | 0.0 | 86.57 Neigh | 0.051815 | 0.051815 | 0.051815 | 0.0 | 1.26 Comm | 0.04108 | 0.04108 | 0.04108 | 0.0 | 1.00 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0013201 | 0.0013201 | 0.0013201 | 0.0 | 0.03 Other | | 0.4562 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392256 -10.711912 -10.711912 9.6405744 -4.5306592 1.8354497 31.616933 -10.711912 0 392300 -10.712373 -10.712373 -0.35082001 -0.90349621 -0.35711877 0.20815494 -10.712373 0 392400 -10.712394 -10.712394 0.034025277 -0.23159827 0.39920016 -0.065526059 -10.712394 0 392500 -10.712395 -10.712395 0.0028066428 0.052153305 0.0079788098 -0.051712187 -10.712395 0 392600 -10.712395 -10.712395 -0.0066123975 -0.004238783 -0.0090435802 -0.0065548292 -10.712395 0 392700 -10.712395 -10.712395 -0.00035489287 -0.00034108877 -0.00027268296 -0.00045090686 -10.712395 0 392747 -10.712395 -10.712395 7.5687532e-05 -2.3909761e-05 8.9138548e-05 0.00016183381 -10.712395 0 Loop time of 3.03894 on 1 procs for 491 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7119119271 -10.7123948777 -10.7123948777 Force two-norm initial, final = 0.0860839 5.74739e-07 Force max component initial, final = 0.0831875 4.25782e-07 Final line search alpha, max atom move = 1 4.25782e-07 Iterations, force evaluations = 491 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4782 | 2.4782 | 2.4782 | 0.0 | 81.55 Neigh | 0.031311 | 0.031311 | 0.031311 | 0.0 | 1.03 Comm | 0.2098 | 0.2098 | 0.2098 | 0.0 | 6.90 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.03 Other | | 0.3185 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392747 -10.706493 -10.706493 8.3187199 -4.3598253 1.5708489 27.745136 -10.706493 0 392800 -10.706865 -10.706865 -0.032554428 0.11800397 0.059969102 -0.27563636 -10.706865 0 392900 -10.706875 -10.706875 -0.11050976 -0.16305846 0.052093693 -0.22056452 -10.706875 0 393000 -10.706875 -10.706875 0.019817499 0.036923548 -0.025025059 0.047554008 -10.706875 0 393100 -10.706875 -10.706875 0.0034609118 -0.018851087 0.015720126 0.013513697 -10.706875 0 393200 -10.706875 -10.706875 -0.0016922612 -0.007474302 -0.0093930393 0.011790558 -10.706875 0 393300 -10.706875 -10.706875 -0.0020843494 -0.022608982 -0.017265261 0.033621195 -10.706875 0 393400 -10.706875 -10.706875 -0.00085657828 -0.0036264352 -0.0046890267 0.0057457271 -10.706875 0 393475 -10.706875 -10.706875 -1.9020944e-07 -8.1106442e-06 5.2970651e-06 2.2429508e-06 -10.706875 0 Loop time of 4.46444 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.706492684 -10.7068754638 -10.7068754638 Force two-norm initial, final = 0.0757492 2.21494e-07 Force max component initial, final = 0.0730311 4.94754e-08 Final line search alpha, max atom move = 0.5 2.47377e-08 Iterations, force evaluations = 728 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7648 | 3.7648 | 3.7648 | 0.0 | 84.33 Neigh | 0.049721 | 0.049721 | 0.049721 | 0.0 | 1.11 Comm | 0.25544 | 0.25544 | 0.25544 | 0.0 | 5.72 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0381 | 0.0381 | 0.0381 | 0.0 | 0.85 Other | | 0.3561 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 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 : 393475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393475 -10.701921 -10.701921 7.1238504 -3.6580298 1.3897098 23.639871 -10.701921 0 393500 -10.702172 -10.702172 -0.55127292 -0.88553338 -0.17778408 -0.59050131 -10.702172 0 393600 -10.702196 -10.702196 0.24320082 0.26512802 0.53373009 -0.069255651 -10.702196 0 393700 -10.7022 -10.7022 0.13585278 0.2763152 0.28399527 -0.15275214 -10.7022 0 393800 -10.702201 -10.702201 0.076914517 -0.063535331 0.063652678 0.2306262 -10.702201 0 393900 -10.702202 -10.702202 -0.038950929 -0.12779123 -0.055827956 0.066766396 -10.702202 0 394000 -10.702202 -10.702202 0.00010959961 0.039570265 -0.014470564 -0.024770902 -10.702202 0 394100 -10.702202 -10.702202 -0.0081251778 -0.041209385 -0.047116278 0.063950129 -10.702202 0 394200 -10.702202 -10.702202 -0.00077808341 -0.012825769 0.0051346639 0.0053568545 -10.702202 0 394299 -10.702202 -10.702202 0.00016972215 -0.00039136076 0.00010607272 0.00079445449 -10.702202 0 Loop time of 4.98461 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7019206198 -10.7022022001 -10.7022022001 Force two-norm initial, final = 0.0645375 2.56791e-06 Force max component initial, final = 0.0622489 2.09194e-06 Final line search alpha, max atom move = 1 2.09194e-06 Iterations, force evaluations = 824 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1078 | 4.1078 | 4.1078 | 0.0 | 82.41 Neigh | 0.06775 | 0.06775 | 0.06775 | 0.0 | 1.36 Comm | 0.1681 | 0.1681 | 0.1681 | 0.0 | 3.37 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0015888 | 0.0015888 | 0.0015888 | 0.0 | 0.03 Other | | 0.6391 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 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 : 394299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394299 -10.698285 -10.698285 5.8305118 -2.9097754 0.87580853 19.525502 -10.698285 0 394300 -10.698294 -10.698294 -3.6841461 -4.848674 -3.7386019 -2.4651624 -10.698294 0 394400 -10.698472 -10.698472 0.019401688 0.15079964 0.027703687 -0.12029826 -10.698472 0 394500 -10.698473 -10.698473 0.190791 0.15067078 0.32374765 0.097954575 -10.698473 0 394600 -10.698473 -10.698473 -0.018322803 -0.020414155 -0.00035031547 -0.034203939 -10.698473 0 394700 -10.698473 -10.698473 0.000461111 0.001243058 -0.0011033957 0.0012436707 -10.698473 0 394800 -10.698473 -10.698473 -0.00077102015 -0.000815486 -0.0021269536 0.00062937911 -10.698473 0 394900 -10.698473 -10.698473 0.00089940903 0.00016986585 0.0014275696 0.0011007917 -10.698473 0 394963 -10.698473 -10.698473 9.8523329e-05 2.5859938e-05 0.00012798472 0.00014172533 -10.698473 0 Loop time of 4.03633 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6982846638 -10.6984731921 -10.6984731921 Force two-norm initial, final = 0.0531821 5.58953e-07 Force max component initial, final = 0.0514323 3.73317e-07 Final line search alpha, max atom move = 1 3.73317e-07 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4034 | 3.4034 | 3.4034 | 0.0 | 84.32 Neigh | 0.049473 | 0.049473 | 0.049473 | 0.0 | 1.23 Comm | 0.1019 | 0.1019 | 0.1019 | 0.0 | 2.52 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.03 Other | | 0.48 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 394963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394963 -10.695593 -10.695593 4.2715492 -2.5162188 0.53539967 14.795467 -10.695593 0 395000 -10.695689 -10.695689 -0.46730518 -0.59602225 -0.23259668 -0.57329661 -10.695689 0 395100 -10.695697 -10.695697 -0.16122977 -0.41494108 -0.15197245 0.083224232 -10.695697 0 395200 -10.6957 -10.6957 -0.056614648 0.0612737 -0.15454531 -0.076572337 -10.6957 0 395300 -10.695701 -10.695701 -0.0049304448 0.13069384 -0.24354638 0.098061201 -10.695701 0 395400 -10.695701 -10.695701 0.023276914 0.038806379 0.016929823 0.014094539 -10.695701 0 395500 -10.695701 -10.695701 0.0052933329 0.0039056151 0.010903041 0.0010713426 -10.695701 0 395600 -10.695701 -10.695701 0.0012497452 0.0033289033 0.0010625865 -0.00064225417 -10.695701 0 395700 -10.695701 -10.695701 -0.004940738 -0.0094513863 0.00033515552 -0.0057059833 -10.695701 0 395800 -10.695701 -10.695701 -0.0016461466 -0.0031772372 -8.8058858e-05 -0.0016731436 -10.695701 0 395900 -10.695701 -10.695701 -0.00080001583 -0.0015531586 -0.00013768882 -0.00070920008 -10.695701 0 395997 -10.695701 -10.695701 1.1178661e-05 1.5592091e-05 6.5552306e-06 1.1388663e-05 -10.695701 0 Loop time of 6.196 on 1 procs for 1034 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6955934488 -10.695701195 -10.695701195 Force two-norm initial, final = 0.0403956 9.40377e-08 Force max component initial, final = 0.0389839 4.10931e-08 Final line search alpha, max atom move = 1 4.10931e-08 Iterations, force evaluations = 1034 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3106 | 5.3106 | 5.3106 | 0.0 | 85.71 Neigh | 0.024723 | 0.024723 | 0.024723 | 0.0 | 0.40 Comm | 0.22851 | 0.22851 | 0.22851 | 0.0 | 3.69 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.01 Modify | 0.0020144 | 0.0020144 | 0.0020144 | 0.0 | 0.03 Other | | 0.6298 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 395997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395997 -10.693824 -10.693824 3.0184243 -1.4944671 0.63275371 9.9169865 -10.693824 0 396000 -10.693828 -10.693828 2.7912432 1.4737556 0.2250196 6.6749546 -10.693828 0 396100 -10.693873 -10.693873 -0.09369141 -0.023994525 -0.23892639 -0.018153317 -10.693873 0 396200 -10.693873 -10.693873 -0.057635387 0.027425994 -0.11485748 -0.085474676 -10.693873 0 396300 -10.693873 -10.693873 -0.011149091 -0.0059463367 -0.020353876 -0.0071470603 -10.693873 0 396400 -10.693873 -10.693873 0.0065429322 -0.0015780769 0.010203873 0.011003 -10.693873 0 396500 -10.693873 -10.693873 -1.5472876e-05 0.00015190295 -0.00032439121 0.00012606963 -10.693873 0 396555 -10.693873 -10.693873 2.4927251e-05 5.5447901e-05 -1.5958513e-05 3.5292364e-05 -10.693873 0 Loop time of 3.36164 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 = -10.6938239529 -10.6938729883 -10.6938729883 Force two-norm initial, final = 0.0270382 2.14715e-07 Force max component initial, final = 0.0261355 1.46153e-07 Final line search alpha, max atom move = 1 1.46153e-07 Iterations, force evaluations = 558 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9299 | 2.9299 | 2.9299 | 0.0 | 87.16 Neigh | 0.040217 | 0.040217 | 0.040217 | 0.0 | 1.20 Comm | 0.072968 | 0.072968 | 0.072968 | 0.0 | 2.17 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.03 Other | | 0.3173 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 396555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396555 -10.692949 -10.692949 1.7020165 -0.72347811 0.50511277 5.3244148 -10.692949 0 396600 -10.692963 -10.692963 0.01088748 0.19914715 0.098685138 -0.26516985 -10.692963 0 396700 -10.692963 -10.692963 0.009215608 0.017464555 0.019395314 -0.0092130448 -10.692963 0 396800 -10.692963 -10.692963 0.0024429759 0.0016494376 -0.0062354427 0.011914933 -10.692963 0 396900 -10.692963 -10.692963 -0.0045479866 -0.0044397944 -0.0001727414 -0.009031424 -10.692963 0 397000 -10.692963 -10.692963 0.0092869625 0.0085395644 0.017467892 0.0018534314 -10.692963 0 397100 -10.692963 -10.692963 0.00085940475 0.0014168143 0.00019085148 0.00097054843 -10.692963 0 397200 -10.692963 -10.692963 0.00021256786 -0.0003421735 0.00045008644 0.00052979062 -10.692963 0 397273 -10.692963 -10.692963 -1.6373153e-07 9.2951371e-07 -2.8390449e-06 1.4183366e-06 -10.692963 0 Loop time of 4.28537 on 1 procs for 718 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6929486807 -10.6929632767 -10.6929632767 Force two-norm initial, final = 0.0145129 4.31614e-08 Force max component initial, final = 0.0140342 9.32958e-09 Final line search alpha, max atom move = 0.5 4.66479e-09 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6976 | 3.6976 | 3.6976 | 0.0 | 86.28 Neigh | 0.0021341 | 0.0021341 | 0.0021341 | 0.0 | 0.05 Comm | 0.062238 | 0.062238 | 0.062238 | 0.0 | 1.45 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.021738 | 0.021738 | 0.021738 | 0.0 | 0.51 Other | | 0.5015 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 397273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397273 -10.692959 -10.692959 0.010204235 -0.021716567 -0.0014987914 0.053828062 -10.692959 0 397300 -10.69296 -10.69296 0.0032012075 -0.0090231833 0.0086067836 0.010020022 -10.69296 0 397400 -10.69296 -10.69296 -0.025779132 -0.034532556 -0.0057094359 -0.037095404 -10.69296 0 397500 -10.69296 -10.69296 0.007611922 0.01142983 -0.011038318 0.022444254 -10.69296 0 397600 -10.69296 -10.69296 0.00073526857 0.0063025549 0.0013231594 -0.0054199086 -10.69296 0 397700 -10.69296 -10.69296 1.7682819e-05 0.0012587377 0.00044751538 -0.0016532046 -10.69296 0 397795 -10.69296 -10.69296 -8.8030562e-05 -0.00011130501 -4.9646596e-05 -0.00010314008 -10.69296 0 Loop time of 3.10099 on 1 procs for 522 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6929589915 -10.6929599279 -10.6929599279 Force two-norm initial, final = 0.000753464 4.7641e-07 Force max component initial, final = 0.000278575 2.93403e-07 Final line search alpha, max atom move = 1 2.93403e-07 Iterations, force evaluations = 522 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.711 | 2.711 | 2.711 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11219 | 0.11219 | 0.11219 | 0.0 | 3.62 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.03 Other | | 0.2766 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397795 -10.693849 -10.693849 -1.4434937 0.68915967 -0.30659754 -4.7130432 -10.693849 0 397800 -10.693856 -10.693856 0.76405478 -0.48094573 3.2587854 -0.48567537 -10.693856 0 397900 -10.693861 -10.693861 -0.0026862906 -0.014274771 -0.013734132 0.019950031 -10.693861 0 398000 -10.693861 -10.693861 0.075389336 0.071255952 0.04470529 0.11020677 -10.693861 0 398100 -10.693861 -10.693861 0.00021440231 0.0007965945 0.0005392874 -0.00069267498 -10.693861 0 398200 -10.693861 -10.693861 0.00023967476 0.0003144016 0.00072531994 -0.00032069727 -10.693861 0 398300 -10.693861 -10.693861 2.1017802e-05 -5.4496944e-06 -0.00016517547 0.00023367857 -10.693861 0 398400 -10.693861 -10.693861 -8.5861389e-07 -7.1605484e-07 2.4641236e-07 -2.1061992e-06 -10.693861 0 398500 -10.693861 -10.693861 -1.55896e-09 -6.9734934e-09 1.8020714e-09 4.9454192e-10 -10.693861 0 398501 -10.693861 -10.693861 -1.55896e-09 -6.9734934e-09 1.8020714e-09 4.9454192e-10 -10.693861 0 Loop time of 4.20419 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6938485507 -10.6938607771 -10.6938607771 Force two-norm initial, final = 0.0128536 1.08465e-09 Force max component initial, final = 0.0124237 2.45645e-10 Final line search alpha, max atom move = 0.5 1.22823e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5934 | 3.5934 | 3.5934 | 0.0 | 85.47 Neigh | 0.0021203 | 0.0021203 | 0.0021203 | 0.0 | 0.05 Comm | 0.17996 | 0.17996 | 0.17996 | 0.0 | 4.28 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0014126 | 0.0014126 | 0.0014126 | 0.0 | 0.03 Other | | 0.4271 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398501 -10.695638 -10.695638 -3.0815161 1.2197413 -0.68748066 -9.7768091 -10.695638 0 398600 -10.695687 -10.695687 -0.0062429281 -0.031726938 0.0074765357 0.0055216174 -10.695687 0 398700 -10.695687 -10.695687 0.038971726 0.034269989 0.031648854 0.050996336 -10.695687 0 398800 -10.695687 -10.695687 0.013263462 -0.0052102992 0.030045928 0.014954758 -10.695687 0 398900 -10.695687 -10.695687 0.0081010919 -0.00062624927 0.011173861 0.013755664 -10.695687 0 399000 -10.695687 -10.695687 4.0497855e-05 7.3243272e-05 -0.00014803712 0.00019628741 -10.695687 0 399053 -10.695687 -10.695687 -7.9240735e-06 2.522813e-05 -2.5076748e-05 -2.3923603e-05 -10.695687 0 Loop time of 3.27903 on 1 procs for 552 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6956378177 -10.695686759 -10.695686759 Force two-norm initial, final = 0.0265412 1.4605e-07 Force max component initial, final = 0.0257701 6.6486e-08 Final line search alpha, max atom move = 1 6.6486e-08 Iterations, force evaluations = 552 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9478 | 2.9478 | 2.9478 | 0.0 | 89.90 Neigh | 0.0021009 | 0.0021009 | 0.0021009 | 0.0 | 0.06 Comm | 0.060364 | 0.060364 | 0.060364 | 0.0 | 1.84 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.03 Other | | 0.2675 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 399053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399053 -10.698357 -10.698357 -4.1942703 2.3141393 -0.73274525 -14.164205 -10.698357 0 399100 -10.698453 -10.698453 0.58311439 0.91793017 1.2894714 -0.45805836 -10.698453 0 399200 -10.698459 -10.698459 0.039125585 -0.39380161 -0.26048032 0.77165868 -10.698459 0 399300 -10.69846 -10.69846 0.10401738 0.25928973 0.0095352839 0.043227121 -10.69846 0 399400 -10.69846 -10.69846 -0.068439585 -0.15540091 0.0076307987 -0.057548646 -10.69846 0 399500 -10.69846 -10.69846 0.020676076 -0.0025562103 0.062146671 0.0024377658 -10.69846 0 399600 -10.69846 -10.69846 0.00027595718 0.00073371842 -1.9092873e-05 0.00011324599 -10.69846 0 399700 -10.69846 -10.69846 4.1249902e-06 4.2181052e-06 1.5361067e-06 6.6207586e-06 -10.69846 0 399729 -10.69846 -10.69846 -8.6837525e-06 -3.7073747e-07 -5.7011183e-06 -1.9979402e-05 -10.69846 0 Loop time of 4.05177 on 1 procs for 676 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6983568008 -10.698460344 -10.698460344 Force two-norm initial, final = 0.0386137 5.59393e-08 Force max component initial, final = 0.0373288 5.26547e-08 Final line search alpha, max atom move = 1 5.26547e-08 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5805 | 3.5805 | 3.5805 | 0.0 | 88.37 Neigh | 0.021552 | 0.021552 | 0.021552 | 0.0 | 0.53 Comm | 0.065093 | 0.065093 | 0.065093 | 0.0 | 1.61 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.001339 | 0.001339 | 0.001339 | 0.0 | 0.03 Other | | 0.383 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 399729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399729 -10.702 -10.702 -5.5370958 2.5222001 -0.95108397 -18.182403 -10.702 0 399800 -10.702176 -10.702176 0.19544219 -0.29079997 0.24300243 0.63412411 -10.702176 0 399900 -10.702177 -10.702177 0.053247583 0.03003276 0.11875613 0.010953861 -10.702177 0 400000 -10.702177 -10.702177 0.0065218792 0.010596888 0.0044140559 0.004554694 -10.702177 0 400100 -10.702177 -10.702177 -0.0025974197 0.00052601811 -0.0055521081 -0.0027661691 -10.702177 0 400200 -10.702177 -10.702177 -0.00039724719 0.001454461 -0.00069374088 -0.0019524617 -10.702177 0 400300 -10.702177 -10.702177 -0.00037287377 -0.0017275988 0.0010074438 -0.00039846633 -10.702177 0 400400 -10.702177 -10.702177 -0.00068459448 0.0010528192 -0.0012495189 -0.0018570837 -10.702177 0 400438 -10.702177 -10.702177 6.2916267e-07 -3.7257082e-05 4.0987101e-05 -1.8425306e-06 -10.702177 0 Loop time of 4.24664 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7020000133 -10.7021774415 -10.7021774415 Force two-norm initial, final = 0.0494362 3.86726e-07 Force max component initial, final = 0.0479081 1.07968e-07 Final line search alpha, max atom move = 0.5 5.39842e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8486 | 3.8486 | 3.8486 | 0.0 | 90.63 Neigh | 0.050411 | 0.050411 | 0.050411 | 0.0 | 1.19 Comm | 0.11514 | 0.11514 | 0.11514 | 0.0 | 2.71 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.03 Other | | 0.2309 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 400438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400438 -10.70655 -10.70655 -6.9773273 2.9026236 -1.6121595 -22.222446 -10.70655 0 400500 -10.706804 -10.706804 0.85743799 0.22325018 0.71264971 1.6364141 -10.706804 0 400600 -10.706814 -10.706814 -0.27798149 -0.55363979 -0.68746766 0.40716299 -10.706814 0 400700 -10.706817 -10.706817 -0.052895657 -0.36422429 0.14185215 0.063685171 -10.706817 0 400800 -10.706819 -10.706819 0.73413839 1.0317921 0.49607236 0.67455076 -10.706819 0 400900 -10.706819 -10.706819 0.043526932 0.066975007 0.045671182 0.017934608 -10.706819 0 401000 -10.706819 -10.706819 -0.039246338 -0.034317475 -0.046940358 -0.036481182 -10.706819 0 401100 -10.706819 -10.706819 0.023713969 0.02271678 0.015509988 0.032915138 -10.706819 0 401200 -10.706819 -10.706819 -0.0035419854 -0.0047307206 -0.0070643927 0.0011691571 -10.706819 0 401300 -10.706819 -10.706819 0.0019649763 0.0022458832 0.002985916 0.00066312965 -10.706819 0 401400 -10.706819 -10.706819 -0.00015598137 -0.00017553561 -0.00017110022 -0.00012130828 -10.706819 0 401418 -10.706819 -10.706819 -8.1586824e-07 -1.6631086e-05 -1.8356134e-05 3.2539616e-05 -10.706819 0 Loop time of 5.83704 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7065500986 -10.7068188695 -10.7068188695 Force two-norm initial, final = 0.0604307 1.22529e-07 Force max component initial, final = 0.0585366 8.57143e-08 Final line search alpha, max atom move = 1 8.57143e-08 Iterations, force evaluations = 980 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7529 | 4.7529 | 4.7529 | 0.0 | 81.43 Neigh | 0.060401 | 0.060401 | 0.060401 | 0.0 | 1.03 Comm | 0.24726 | 0.24726 | 0.24726 | 0.0 | 4.24 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.01 Modify | 0.0019102 | 0.0019102 | 0.0019102 | 0.0 | 0.03 Other | | 0.7743 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401418 -10.711946 -10.711946 -7.9376275 3.4799654 -1.7381666 -25.554681 -10.711946 0 401500 -10.712301 -10.712301 -0.64794724 -0.26375057 -1.0428246 -0.63726656 -10.712301 0 401600 -10.712306 -10.712306 -0.065163879 -0.15358182 0.12739454 -0.16930435 -10.712306 0 401700 -10.712306 -10.712306 0.10733911 -0.03800186 0.23894304 0.12107615 -10.712306 0 401800 -10.712306 -10.712306 -0.026100855 -0.032735126 0.026618007 -0.072185445 -10.712306 0 401900 -10.712306 -10.712306 0.0028943379 0.0049297094 -0.0050005946 0.0087538989 -10.712306 0 402000 -10.712306 -10.712306 0.0005276309 0.001409844 -0.00055138133 0.00072443004 -10.712306 0 402065 -10.712306 -10.712306 -5.1002711e-06 -9.8123105e-05 0.00011420062 -3.1378328e-05 -10.712306 0 Loop time of 3.92175 on 1 procs for 647 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7119455102 -10.7123062118 -10.7123062118 Force two-norm initial, final = 0.0695223 4.27548e-07 Force max component initial, final = 0.067291 3.00616e-07 Final line search alpha, max atom move = 1 3.00616e-07 Iterations, force evaluations = 647 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3689 | 3.3689 | 3.3689 | 0.0 | 85.90 Neigh | 0.045233 | 0.045233 | 0.045233 | 0.0 | 1.15 Comm | 0.10535 | 0.10535 | 0.10535 | 0.0 | 2.69 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.021693 | 0.021693 | 0.021693 | 0.0 | 0.55 Other | | 0.3803 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 402065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402065 -10.718053 -10.718053 -8.6404291 3.9749288 -1.8793822 -28.016834 -10.718053 0 402100 -10.71846 -10.71846 -0.31992417 -2.7524748 0.015858689 1.7768436 -10.71846 0 402200 -10.718481 -10.718481 -0.10777369 0.0794465 0.51311339 -0.91588097 -10.718481 0 402300 -10.71849 -10.71849 0.0091160036 -0.46375271 0.19726763 0.29383309 -10.71849 0 402400 -10.718491 -10.718491 -0.37229965 -0.20198723 -0.65928986 -0.25562188 -10.718491 0 402500 -10.718492 -10.718492 0.021110544 0.017069432 0.020036977 0.026225223 -10.718492 0 402600 -10.718492 -10.718492 0.010567921 0.029257681 -0.010692216 0.013138298 -10.718492 0 402700 -10.718492 -10.718492 0.010215976 0.012361356 0.025708686 -0.0074221135 -10.718492 0 402800 -10.718492 -10.718492 0.0277739 0.019803984 0.049730553 0.013787163 -10.718492 0 402900 -10.718492 -10.718492 -0.0073808325 -0.013699513 0.0054492743 -0.013892259 -10.718492 0 403000 -10.718492 -10.718492 -0.010358744 -0.010639699 -0.014900947 -0.0055355872 -10.718492 0 403100 -10.718492 -10.718492 0.0015390098 -0.0086382312 0.0090573915 0.0041978692 -10.718492 0 403200 -10.718492 -10.718492 -0.0030282463 -0.0013393806 -0.0047325016 -0.0030128567 -10.718492 0 403300 -10.718492 -10.718492 0.00011353641 -0.0014774393 0.0020007276 -0.00018267905 -10.718492 0 403400 -10.718492 -10.718492 0.0007423155 0.0010612856 0.00042560633 0.00074005456 -10.718492 0 403500 -10.718492 -10.718492 8.8465195e-05 0.00014742369 0.00019770799 -7.9736097e-05 -10.718492 0 403528 -10.718492 -10.718492 9.852148e-05 9.0550274e-05 9.7206243e-05 0.00010780792 -10.718492 0 Loop time of 8.74414 on 1 procs for 1463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.718052632 -10.7184923461 -10.7184923461 Force two-norm initial, final = 0.076277 4.57619e-07 Force max component initial, final = 0.0737458 2.83785e-07 Final line search alpha, max atom move = 1 2.83785e-07 Iterations, force evaluations = 1463 2921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8666 | 7.8666 | 7.8666 | 0.0 | 89.96 Neigh | 0.055469 | 0.055469 | 0.055469 | 0.0 | 0.63 Comm | 0.20766 | 0.20766 | 0.20766 | 0.0 | 2.37 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.01 Modify | 0.019239 | 0.019239 | 0.019239 | 0.0 | 0.22 Other | | 0.5947 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403528 -10.724623 -10.724623 -9.0505048 3.9439768 -1.9025586 -29.192933 -10.724623 0 403600 -10.725104 -10.725104 0.12691601 0.1255165 0.16766963 0.087561896 -10.725104 0 403700 -10.725106 -10.725106 0.00062944191 -0.013718837 0.014764864 0.00084229865 -10.725106 0 403800 -10.725106 -10.725106 0.017543091 0.037147527 -0.0090068227 0.024488567 -10.725106 0 403900 -10.725106 -10.725106 0.0012002608 0.0012410302 0.003440339 -0.0010805867 -10.725106 0 403925 -10.725106 -10.725106 -2.4399497e-05 0.00012666285 -0.00054081313 0.00034095179 -10.725106 0 Loop time of 2.42416 on 1 procs for 397 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7246228991 -10.72510637 -10.72510637 Force two-norm initial, final = 0.0794079 2.65595e-06 Force max component initial, final = 0.0768099 1.42246e-06 Final line search alpha, max atom move = 1 1.42246e-06 Iterations, force evaluations = 397 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.013 | 2.013 | 2.013 | 0.0 | 83.04 Neigh | 0.083008 | 0.083008 | 0.083008 | 0.0 | 3.42 Comm | 0.13336 | 0.13336 | 0.13336 | 0.0 | 5.50 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.03 Other | | 0.1939 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 403925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403925 -10.731208 -10.731208 -8.938616 3.3797193 -1.7402129 -28.455354 -10.731208 0 404000 -10.731657 -10.731657 0.34387173 0.51567719 1.267881 -0.75194305 -10.731657 0 404100 -10.731669 -10.731669 0.0082419016 -0.76716011 0.74266222 0.049223596 -10.731669 0 404200 -10.731671 -10.731671 -0.18739798 -0.29851943 -0.21097062 -0.052703892 -10.731671 0 404300 -10.731672 -10.731672 0.097266668 0.078594825 0.089211625 0.12399356 -10.731672 0 404400 -10.731672 -10.731672 -0.035393602 -0.056866912 -0.049533291 0.00021939686 -10.731672 0 404500 -10.731672 -10.731672 -0.0044287274 -8.4628184e-06 0.01764566 -0.03092338 -10.731672 0 404600 -10.731672 -10.731672 0.0036492543 0.0017545873 -0.00013573203 0.0093289075 -10.731672 0 404700 -10.731672 -10.731672 0.0088811191 0.037479294 -0.017482369 0.0066464318 -10.731672 0 404800 -10.731672 -10.731672 -0.0040181702 -0.0022479536 -0.0058090149 -0.003997542 -10.731672 0 404900 -10.731672 -10.731672 -0.00038644467 0.00011545034 -0.00056684183 -0.00070794252 -10.731672 0 404941 -10.731672 -10.731672 -0.0001086968 -5.3769198e-05 -5.8250323e-05 -0.00021407088 -10.731672 0 Loop time of 6.13697 on 1 procs for 1016 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7312080316 -10.7316717425 -10.7316717425 Force two-norm initial, final = 0.0772447 6.24418e-07 Force max component initial, final = 0.0748381 5.63056e-07 Final line search alpha, max atom move = 1 5.63056e-07 Iterations, force evaluations = 1016 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4564 | 5.4564 | 5.4564 | 0.0 | 88.91 Neigh | 0.050396 | 0.050396 | 0.050396 | 0.0 | 0.82 Comm | 0.13888 | 0.13888 | 0.13888 | 0.0 | 2.26 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.01 Modify | 0.0019798 | 0.0019798 | 0.0019798 | 0.0 | 0.03 Other | | 0.489 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 404941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404941 -10.737162 -10.737162 -7.9048402 2.6535245 -1.3101911 -25.057854 -10.737162 0 405000 -10.737518 -10.737518 -2.1183061 -4.3472828 -0.47069077 -1.5369448 -10.737518 0 405100 -10.737524 -10.737524 -0.067501401 0.074934862 -0.20769279 -0.069746278 -10.737524 0 405200 -10.737524 -10.737524 0.0040698223 -0.013251682 0.011226107 0.014235042 -10.737524 0 405300 -10.737524 -10.737524 0.00076425868 0.0013272784 0.0007869598 0.00017853784 -10.737524 0 405400 -10.737524 -10.737524 -0.00018649967 -0.00016464834 0.0018418786 -0.0022367293 -10.737524 0 405500 -10.737524 -10.737524 -2.4294367e-05 -2.0787563e-05 -2.9575452e-05 -2.2520086e-05 -10.737524 0 Loop time of 3.37154 on 1 procs for 559 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7371622351 -10.7375238614 -10.7375238614 Force two-norm initial, final = 0.0679136 1.12042e-07 Force max component initial, final = 0.0658766 7.77325e-08 Final line search alpha, max atom move = 1 7.77325e-08 Iterations, force evaluations = 559 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7888 | 2.7888 | 2.7888 | 0.0 | 82.72 Neigh | 0.047265 | 0.047265 | 0.047265 | 0.0 | 1.40 Comm | 0.15514 | 0.15514 | 0.15514 | 0.0 | 4.60 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.00 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.03 Other | | 0.3791 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 405500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405500 -10.741674 -10.741674 -5.8956641 1.4641701 -0.56516881 -18.585994 -10.741674 0 405600 -10.741876 -10.741876 0.17949454 0.23113274 -0.040896978 0.34824784 -10.741876 0 405700 -10.741877 -10.741877 0.02775222 0.07154282 0.061146808 -0.049432967 -10.741877 0 405800 -10.741877 -10.741877 0.006449981 -0.048146288 0.072770205 -0.0052739743 -10.741877 0 405900 -10.741877 -10.741877 0.017040499 -0.0045985972 0.033293128 0.022426966 -10.741877 0 406000 -10.741877 -10.741877 0.0020787822 0.0025291259 -0.00067678289 0.0043840035 -10.741877 0 406056 -10.741877 -10.741877 0.00011438242 1.4903616e-05 0.00012255597 0.00020568769 -10.741877 0 Loop time of 3.35533 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7416738147 -10.7418774027 -10.7418774027 Force two-norm initial, final = 0.0502365 6.47882e-07 Force max component initial, final = 0.048846 5.40609e-07 Final line search alpha, max atom move = 1 5.40609e-07 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6812 | 2.6812 | 2.6812 | 0.0 | 79.91 Neigh | 0.028835 | 0.028835 | 0.028835 | 0.0 | 0.86 Comm | 0.18366 | 0.18366 | 0.18366 | 0.0 | 5.47 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.03 Other | | 0.4604 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 406056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406056 -10.743973 -10.743973 -3.172626 -0.18701152 0.26625074 -9.5971173 -10.743973 0 406100 -10.744025 -10.744025 -0.081044992 0.26943641 -0.2410647 -0.27150669 -10.744025 0 406200 -10.744028 -10.744028 0.11555261 0.23666455 0.53017728 -0.42018401 -10.744028 0 406300 -10.744029 -10.744029 0.0094218921 0.076221956 -0.026300987 -0.021655292 -10.744029 0 406400 -10.744029 -10.744029 0.020830726 0.061084222 -0.070255908 0.071663864 -10.744029 0 406500 -10.744029 -10.744029 -0.0027544798 -0.011609356 0.0034174403 -7.15242e-05 -10.744029 0 406600 -10.744029 -10.744029 -1.3706611e-06 -2.9522337e-05 -8.6859059e-07 2.6278944e-05 -10.744029 0 406700 -10.744029 -10.744029 1.7681099e-05 3.3148755e-06 1.6295186e-05 3.3433237e-05 -10.744029 0 406800 -10.744029 -10.744029 -2.2324087e-07 -3.0222724e-07 -1.2193315e-07 -2.4556221e-07 -10.744029 0 406900 -10.744029 -10.744029 9.0573597e-08 6.8363859e-08 9.0463176e-08 1.1289375e-07 -10.744029 0 406977 -10.744029 -10.744029 -2.682817e-09 -1.7670474e-09 -4.8612449e-09 -1.4201588e-09 -10.744029 0 Loop time of 5.49252 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7439733273 -10.74402893 -10.74402893 Force two-norm initial, final = 0.0258933 1.42519e-11 Force max component initial, final = 0.0252161 1.27713e-11 Final line search alpha, max atom move = 1 1.27713e-11 Iterations, force evaluations = 921 1839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6865 | 4.6865 | 4.6865 | 0.0 | 85.32 Neigh | 0.0020962 | 0.0020962 | 0.0020962 | 0.0 | 0.04 Comm | 0.2121 | 0.2121 | 0.2121 | 0.0 | 3.86 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0222 | 0.0222 | 0.0222 | 0.0 | 0.40 Other | | 0.5694 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 406977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406977 -10.743611 -10.743611 0.53001862 -1.8838505 1.6224863 1.85142 -10.743611 0 407000 -10.743617 -10.743617 -0.25056676 -0.48361294 -0.30481831 0.036730955 -10.743617 0 407100 -10.743618 -10.743618 -0.034383246 -0.02769427 -9.9547455e-05 -0.075355919 -10.743618 0 407200 -10.743618 -10.743618 0.03724893 0.016763102 0.017649072 0.077334616 -10.743618 0 407300 -10.743618 -10.743618 -0.0043505235 -0.0051017026 -0.0046862779 -0.00326359 -10.743618 0 407400 -10.743618 -10.743618 0.0016595241 0.0025932323 0.0035070177 -0.0011216776 -10.743618 0 407500 -10.743618 -10.743618 -0.0001155475 4.8988416e-06 -8.0673565e-05 -0.00027086777 -10.743618 0 407600 -10.743618 -10.743618 2.4749612e-05 1.6593204e-05 5.2358059e-05 5.2975734e-06 -10.743618 0 407671 -10.743618 -10.743618 2.4662753e-07 5.3800616e-07 2.4876294e-07 -4.6886508e-08 -10.743618 0 Loop time of 4.09979 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.743610818 -10.7436184467 -10.7436184467 Force two-norm initial, final = 0.00843368 2.05316e-09 Force max component initial, final = 0.00494916 1.41353e-09 Final line search alpha, max atom move = 1 1.41353e-09 Iterations, force evaluations = 694 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5339 | 3.5339 | 3.5339 | 0.0 | 86.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13432 | 0.13432 | 0.13432 | 0.0 | 3.28 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.03 Other | | 0.43 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407671 -10.740716 -10.740716 3.9819482 -3.5161237 2.706918 12.75505 -10.740716 0 407700 -10.740801 -10.740801 0.9423344 0.66421526 -0.32859664 2.4913846 -10.740801 0 407800 -10.740805 -10.740805 -0.0078389826 0.014448854 -0.029392499 -0.0085733029 -10.740805 0 407900 -10.740806 -10.740806 -0.11869626 -0.14570103 -0.15504106 -0.055346676 -10.740806 0 408000 -10.740806 -10.740806 -0.0049786543 0.0040784604 -0.0087815488 -0.010232875 -10.740806 0 408100 -10.740806 -10.740806 0.00017250748 -0.00033794661 0.00089158289 -3.6113843e-05 -10.740806 0 408153 -10.740806 -10.740806 -0.0011099019 -0.0024450714 -0.00061267572 -0.00027195856 -10.740806 0 Loop time of 2.88118 on 1 procs for 482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.74071584 -10.7408056369 -10.7408056369 Force two-norm initial, final = 0.0363065 6.8678e-06 Force max component initial, final = 0.0335101 6.42549e-06 Final line search alpha, max atom move = 1 6.42549e-06 Iterations, force evaluations = 482 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4736 | 2.4736 | 2.4736 | 0.0 | 85.85 Neigh | 0.018458 | 0.018458 | 0.018458 | 0.0 | 0.64 Comm | 0.098774 | 0.098774 | 0.098774 | 0.0 | 3.43 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.03 Other | | 0.2892 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 408153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408153 -10.735959 -10.735959 6.7369218 -4.7285832 3.4745948 21.464754 -10.735959 0 408200 -10.736187 -10.736187 -0.052982681 0.15665252 -0.21936953 -0.096231039 -10.736187 0 408300 -10.736195 -10.736195 0.12598392 0.068344657 0.093542209 0.21606489 -10.736195 0 408400 -10.736195 -10.736195 0.024198087 -0.048721921 -0.075246642 0.19656283 -10.736195 0 408500 -10.736195 -10.736195 -0.0079956798 -0.014675314 -0.014440075 0.0051283499 -10.736195 0 408600 -10.736195 -10.736195 0.0029495122 0.0025572031 0.0042644769 0.0020268566 -10.736195 0 408700 -10.736195 -10.736195 -0.00011113297 -0.00038729841 3.5631557e-05 1.8267952e-05 -10.736195 0 408800 -10.736195 -10.736195 -8.3184119e-06 -1.400302e-05 9.4989425e-07 -1.190211e-05 -10.736195 0 408859 -10.736195 -10.736195 -6.6759753e-10 6.5801113e-09 5.1213141e-09 -1.3704218e-08 -10.736195 0 Loop time of 4.2432 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7359586983 -10.7361951831 -10.7361951831 Force two-norm initial, final = 0.0598241 2.25272e-09 Force max component initial, final = 0.0564006 5.51834e-10 Final line search alpha, max atom move = 0.5 2.75917e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.497 | 3.497 | 3.497 | 0.0 | 82.41 Neigh | 0.026697 | 0.026697 | 0.026697 | 0.0 | 0.63 Comm | 0.20895 | 0.20895 | 0.20895 | 0.0 | 4.92 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.078788 | 0.078788 | 0.078788 | 0.0 | 1.86 Other | | 0.4315 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408859 -10.730209 -10.730209 8.4456287 -5.3703651 3.8310852 26.876166 -10.730209 0 408900 -10.730551 -10.730551 0.31025601 4.0754231 -0.24620042 -2.8984546 -10.730551 0 409000 -10.73057 -10.73057 0.087607947 0.33636942 -0.10812827 0.034582687 -10.73057 0 409100 -10.730571 -10.730571 0.011270123 -0.015318187 0.038543236 0.010585321 -10.730571 0 409200 -10.730571 -10.730571 0.013532377 0.052695142 -0.033031631 0.020933619 -10.730571 0 409300 -10.730571 -10.730571 -0.00020795758 -0.013663931 0.015088714 -0.0020486563 -10.730571 0 409400 -10.730571 -10.730571 -0.0022044223 -0.0016549641 -0.0024117522 -0.0025465506 -10.730571 0 409500 -10.730571 -10.730571 -0.00019148618 -8.653465e-05 -0.00031188522 -0.00017603869 -10.730571 0 409535 -10.730571 -10.730571 -0.00010467718 -0.00020291196 -0.00012648938 1.5369802e-05 -10.730571 0 Loop time of 4.04471 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7302091559 -10.7305706826 -10.7305706826 Force two-norm initial, final = 0.0744022 6.46845e-07 Force max component initial, final = 0.0706372 5.33571e-07 Final line search alpha, max atom move = 1 5.33571e-07 Iterations, force evaluations = 676 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3262 | 3.3262 | 3.3262 | 0.0 | 82.24 Neigh | 0.044131 | 0.044131 | 0.044131 | 0.0 | 1.09 Comm | 0.18369 | 0.18369 | 0.18369 | 0.0 | 4.54 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.0013041 | 0.0013041 | 0.0013041 | 0.0 | 0.03 Other | | 0.4891 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 409535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409535 -10.726775 -10.726775 5.3398375 0.86168167 -1.8484177 17.006248 -10.726775 0 409600 -10.726923 -10.726923 0.13605373 0.20810005 0.1037521 0.096309036 -10.726923 0 409700 -10.726925 -10.726925 -0.010002992 0.0067114152 -0.015749101 -0.020971291 -10.726925 0 409800 -10.726925 -10.726925 -0.011715563 -0.024971092 -0.019680846 0.0095052496 -10.726925 0 409900 -10.726925 -10.726925 -0.00048696527 0.0017917966 0.00093994914 -0.0041926416 -10.726925 0 409989 -10.726925 -10.726925 -5.1058589e-05 0.00012587273 0.00010849138 -0.00038753988 -10.726925 0 Loop time of 2.71152 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7267749106 -10.7269248012 -10.7269248012 Force two-norm initial, final = 0.04613 1.45511e-06 Force max component initial, final = 0.0447113 1.01884e-06 Final line search alpha, max atom move = 1 1.01884e-06 Iterations, force evaluations = 454 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4702 | 2.4702 | 2.4702 | 0.0 | 91.10 Neigh | 0.025598 | 0.025598 | 0.025598 | 0.0 | 0.94 Comm | 0.093709 | 0.093709 | 0.093709 | 0.0 | 3.46 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.03 Other | | 0.121 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409989 -10.720301 -10.720301 9.394887 -5.5361723 3.1002212 30.620612 -10.720301 0 410000 -10.720662 -10.720662 -0.94111222 -0.33225893 -1.523216 -0.96786171 -10.720662 0 410100 -10.720748 -10.720748 -0.28910986 -1.4698374 0.29331358 0.30919419 -10.720748 0 410200 -10.720753 -10.720753 -0.083265059 -0.32826095 0.04753027 0.030935502 -10.720753 0 410300 -10.720753 -10.720753 0.10829888 -0.0078945322 0.064350183 0.26844098 -10.720753 0 410400 -10.720754 -10.720754 0.039611611 0.039695345 0.069030225 0.010109262 -10.720754 0 410500 -10.720754 -10.720754 -0.018219585 -0.018735395 -0.0079235451 -0.027999815 -10.720754 0 410600 -10.720754 -10.720754 0.0052686957 -0.0083605582 0.0015261426 0.022640503 -10.720754 0 410700 -10.720754 -10.720754 0.00052618169 0.0020472008 -0.00012596279 -0.00034269297 -10.720754 0 410800 -10.720754 -10.720754 0.0005701273 0.00074019994 -7.5762559e-05 0.0010459445 -10.720754 0 410900 -10.720754 -10.720754 0.00059697847 0.00023352692 0.001034893 0.00052251545 -10.720754 0 411000 -10.720754 -10.720754 0.00045032052 0.0013132989 -0.00030500412 0.00034266676 -10.720754 0 411087 -10.720754 -10.720754 3.9200691e-06 1.5788934e-05 -9.6866567e-06 5.6579298e-06 -10.720754 0 Loop time of 6.55498 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7203005392 -10.7207539417 -10.7207539417 Force two-norm initial, final = 0.0840889 1.2279e-07 Force max component initial, final = 0.0805228 4.15423e-08 Final line search alpha, max atom move = 0.5 2.07712e-08 Iterations, force evaluations = 1098 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7419 | 5.7419 | 5.7419 | 0.0 | 87.60 Neigh | 0.069851 | 0.069851 | 0.069851 | 0.0 | 1.07 Comm | 0.21027 | 0.21027 | 0.21027 | 0.0 | 3.21 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.01 Modify | 0.0021148 | 0.0021148 | 0.0021148 | 0.0 | 0.03 Other | | 0.5305 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 411087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411087 -10.714588 -10.714588 8.9004389 -5.0499688 2.8677345 28.883551 -10.714588 0 411100 -10.714915 -10.714915 4.6248554 1.6388446 1.9883427 10.247379 -10.714915 0 411200 -10.714991 -10.714991 -0.058896371 -0.22402807 -0.028672878 0.076011833 -10.714991 0 411300 -10.714992 -10.714992 -0.020901607 0.015779139 -0.11857029 0.040086328 -10.714992 0 411400 -10.714992 -10.714992 -0.021828787 -0.098316926 0.010471827 0.022358738 -10.714992 0 411500 -10.714992 -10.714992 0.00020492526 0.00058450239 0.00053083644 -0.00050056306 -10.714992 0 411600 -10.714992 -10.714992 -8.3901509e-05 0.00010530314 5.6817969e-05 -0.00041382564 -10.714992 0 411644 -10.714992 -10.714992 -0.00013065287 -9.6650216e-05 -0.00012064788 -0.00017466053 -10.714992 0 Loop time of 3.3746 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7145876795 -10.714991899 -10.714991899 Force two-norm initial, final = 0.0792555 6.26754e-07 Force max component initial, final = 0.0759841 4.59458e-07 Final line search alpha, max atom move = 1 4.59458e-07 Iterations, force evaluations = 557 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7657 | 2.7657 | 2.7657 | 0.0 | 81.96 Neigh | 0.072582 | 0.072582 | 0.072582 | 0.0 | 2.15 Comm | 0.19531 | 0.19531 | 0.19531 | 0.0 | 5.79 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.03 Other | | 0.3397 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 22 Dangerous builds = 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 : 411644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411644 -10.709582 -10.709582 8.0328722 -4.3640442 2.6080147 25.854646 -10.709582 0 411700 -10.709903 -10.709903 -0.16766364 -0.30387599 -0.26894837 0.069833448 -10.709903 0 411800 -10.709909 -10.709909 -0.012824001 -0.034246813 0.023081795 -0.027306986 -10.709909 0 411900 -10.709909 -10.709909 -0.0035638247 -0.014795068 0.012034734 -0.0079311394 -10.709909 0 412000 -10.709909 -10.709909 -0.015276278 -0.015363287 -0.014917308 -0.01554824 -10.709909 0 412100 -10.709909 -10.709909 0.0036803727 0.0040452977 0.0039309264 0.0030648941 -10.709909 0 412200 -10.709909 -10.709909 -2.0488089e-05 -2.707988e-05 -2.7344612e-05 -7.039776e-06 -10.709909 0 412300 -10.709909 -10.709909 1.4691453e-08 2.1469717e-07 3.1319295e-08 -2.019421e-07 -10.709909 0 412400 -10.709909 -10.709909 3.9555586e-08 5.9455704e-08 4.7107104e-08 1.2103951e-08 -10.709909 0 412500 -10.709909 -10.709909 -1.0768492e-08 -3.734912e-09 1.3041038e-08 -4.1611601e-08 -10.709909 0 412600 -10.709909 -10.709909 -7.4036511e-09 -1.1929253e-08 -7.7848412e-09 -2.4968591e-09 -10.709909 0 412679 -10.709909 -10.709909 -4.0203405e-09 3.6656485e-09 -1.250933e-09 -1.4475737e-08 -10.709909 0 Loop time of 6.16872 on 1 procs for 1035 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7095819082 -10.7099087891 -10.7099087891 Force two-norm initial, final = 0.0708857 4.00479e-11 Force max component initial, final = 0.0680412 3.80945e-11 Final line search alpha, max atom move = 1 3.80945e-11 Iterations, force evaluations = 1035 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1545 | 5.1545 | 5.1545 | 0.0 | 83.56 Neigh | 0.043043 | 0.043043 | 0.043043 | 0.0 | 0.70 Comm | 0.15453 | 0.15453 | 0.15453 | 0.0 | 2.51 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.01 Modify | 0.0019982 | 0.0019982 | 0.0019982 | 0.0 | 0.03 Other | | 0.8143 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 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 : 412679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412679 -10.705443 -10.705443 6.7302752 -3.6802787 2.1559851 21.715119 -10.705443 0 412700 -10.705647 -10.705647 0.042217038 -0.89395773 0.67945285 0.34115599 -10.705647 0 412800 -10.705674 -10.705674 0.132884 0.084914773 0.23058548 0.083151741 -10.705674 0 412900 -10.705674 -10.705674 0.004362406 -0.00575473 -0.022081315 0.040923263 -10.705674 0 413000 -10.705674 -10.705674 -3.4726352e-05 -0.00040749119 -0.00071155541 0.0010148675 -10.705674 0 413100 -10.705674 -10.705674 -0.00029819315 -6.5709078e-05 -0.00043481867 -0.00039405171 -10.705674 0 413179 -10.705674 -10.705674 0.0004123768 0.00027529332 0.00023406486 0.00072777223 -10.705674 0 Loop time of 3.01498 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 = -10.7054432621 -10.7056739803 -10.7056739803 Force two-norm initial, final = 0.0595396 2.16448e-06 Force max component initial, final = 0.0571675 1.91591e-06 Final line search alpha, max atom move = 1 1.91591e-06 Iterations, force evaluations = 500 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3855 | 2.3855 | 2.3855 | 0.0 | 79.12 Neigh | 0.027657 | 0.027657 | 0.027657 | 0.0 | 0.92 Comm | 0.15249 | 0.15249 | 0.15249 | 0.0 | 5.06 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.03 Other | | 0.4483 | | | 14.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 413179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413179 -10.702219 -10.702219 5.3674907 -3.0673009 1.5401405 17.629632 -10.702219 0 413200 -10.702352 -10.702352 0.23042077 0.3484579 0.050404695 0.2923997 -10.702352 0 413300 -10.702367 -10.702367 -0.0018820347 0.0067876651 0.0037727673 -0.016206536 -10.702367 0 413400 -10.702367 -10.702367 -0.0024368966 -0.00070811908 0.0012747712 -0.0078773418 -10.702367 0 413500 -10.702367 -10.702367 -0.00074912811 -0.00073299118 -0.0019307444 0.00041635125 -10.702367 0 413534 -10.702367 -10.702367 -2.5943174e-07 -3.8098453e-06 -1.3324754e-06 4.3640255e-06 -10.702367 0 Loop time of 2.14378 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7022186917 -10.7023671907 -10.7023671907 Force two-norm initial, final = 0.0482696 2.28736e-07 Force max component initial, final = 0.0464259 5.06784e-08 Final line search alpha, max atom move = 0.5 2.53392e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7163 | 1.7163 | 1.7163 | 0.0 | 80.06 Neigh | 0.046097 | 0.046097 | 0.046097 | 0.0 | 2.15 Comm | 0.094422 | 0.094422 | 0.094422 | 0.0 | 4.40 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.03 Other | | 0.2862 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 413534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413534 -10.699948 -10.699948 3.8079879 -1.9616528 0.73614053 12.649476 -10.699948 0 413600 -10.700025 -10.700025 0.083276366 0.13277095 0.010335056 0.10672309 -10.700025 0 413700 -10.700026 -10.700026 0.033030648 0.098152408 -0.10207076 0.1030103 -10.700026 0 413800 -10.700027 -10.700027 0.067649891 0.17040107 0.013367754 0.019180844 -10.700027 0 413900 -10.700027 -10.700027 -0.0012990053 0.0070105062 -0.0046914119 -0.0062161102 -10.700027 0 414000 -10.700027 -10.700027 -0.0024690485 -0.0011501899 -0.0035452471 -0.0027117087 -10.700027 0 414100 -10.700027 -10.700027 0.0025415527 -0.0032758016 0.0033434713 0.0075569886 -10.700027 0 414200 -10.700027 -10.700027 2.0311956e-05 -9.5069284e-06 1.1915441e-05 5.8527356e-05 -10.700027 0 414240 -10.700027 -10.700027 1.8203767e-08 3.7614225e-07 -5.1593257e-07 1.9440162e-07 -10.700027 0 Loop time of 4.19747 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6999484369 -10.7000267873 -10.7000267873 Force two-norm initial, final = 0.0344683 1.00583e-07 Force max component initial, final = 0.0333196 2.16543e-08 Final line search alpha, max atom move = 0.5 1.08272e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7233 | 3.7233 | 3.7233 | 0.0 | 88.70 Neigh | 0.023581 | 0.023581 | 0.023581 | 0.0 | 0.56 Comm | 0.10624 | 0.10624 | 0.10624 | 0.0 | 2.53 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 0.03 Other | | 0.3427 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 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 : 414240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414240 -10.698607 -10.698607 2.2593824 -1.2385838 0.64009094 7.3766399 -10.698607 0 414300 -10.698635 -10.698635 -0.1672821 0.072135514 -0.56978929 -0.0041925343 -10.698635 0 414400 -10.698635 -10.698635 -0.0018228828 -0.004482181 0.0021503054 -0.0031367728 -10.698635 0 414500 -10.698635 -10.698635 -0.00034635324 0.00035045621 -0.00086084723 -0.00052866869 -10.698635 0 414600 -10.698635 -10.698635 1.2457178e-05 6.4210964e-05 -0.00012912055 0.00010228112 -10.698635 0 414606 -10.698635 -10.698635 2.5186815e-06 8.6195205e-06 1.230917e-06 -2.2943929e-06 -10.698635 0 Loop time of 2.16626 on 1 procs for 366 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6986071356 -10.6986353626 -10.6986353626 Force two-norm initial, final = 0.0202078 4.42406e-07 Force max component initial, final = 0.0194342 1.01164e-07 Final line search alpha, max atom move = 0.5 5.05818e-08 Iterations, force evaluations = 366 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8925 | 1.8925 | 1.8925 | 0.0 | 87.36 Neigh | 0.0021188 | 0.0021188 | 0.0021188 | 0.0 | 0.10 Comm | 0.053506 | 0.053506 | 0.053506 | 0.0 | 2.47 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.03 Other | | 0.2173 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414606 -10.698168 -10.698168 0.75061062 -0.42020671 0.21043868 2.4615999 -10.698168 0 414700 -10.698172 -10.698172 -0.023365811 -0.027962871 -0.03832743 -0.0038071339 -10.698172 0 414800 -10.698172 -10.698172 0.03986742 0.019418635 0.036445526 0.0637381 -10.698172 0 414900 -10.698172 -10.698172 -0.0013109024 0.0072241392 0.0028152225 -0.013972069 -10.698172 0 415000 -10.698172 -10.698172 -0.00022884914 -0.00034718375 -7.7683914e-05 -0.00026167976 -10.698172 0 415100 -10.698172 -10.698172 -5.2494324e-05 -0.00014916255 1.9040819e-05 -2.7361242e-05 -10.698172 0 415132 -10.698172 -10.698172 -1.0077588e-05 -1.1429018e-05 -1.3677819e-05 -5.1259258e-06 -10.698172 0 Loop time of 3.15684 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6981678422 -10.6981719094 -10.6981719094 Force two-norm initial, final = 0.00678582 1.21478e-07 Force max component initial, final = 0.00648593 3.60401e-08 Final line search alpha, max atom move = 1 3.60401e-08 Iterations, force evaluations = 526 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8402 | 2.8402 | 2.8402 | 0.0 | 89.97 Neigh | 0.02146 | 0.02146 | 0.02146 | 0.0 | 0.68 Comm | 0.059006 | 0.059006 | 0.059006 | 0.0 | 1.87 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.03 Other | | 0.235 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415132 -10.698637 -10.698637 -0.94356702 0.21793087 -0.28009213 -2.7685398 -10.698637 0 415200 -10.698641 -10.698641 0.027612036 0.027323135 0.028582956 0.026930017 -10.698641 0 415300 -10.698641 -10.698641 0.035156747 0.027913092 0.069047552 0.0085095983 -10.698641 0 415400 -10.698641 -10.698641 -0.00044406725 0.0023805998 -0.0015959491 -0.0021168524 -10.698641 0 415487 -10.698641 -10.698641 -1.08494e-06 -3.849469e-06 -1.0759587e-06 1.6706077e-06 -10.698641 0 Loop time of 2.11756 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6986367036 -10.6986413328 -10.6986413328 Force two-norm initial, final = 0.00751676 3.75073e-07 Force max component initial, final = 0.00729493 9.43735e-08 Final line search alpha, max atom move = 0.5 4.71867e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8137 | 1.8137 | 1.8137 | 0.0 | 85.65 Neigh | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.05 Comm | 0.048903 | 0.048903 | 0.048903 | 0.0 | 2.31 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.03 Other | | 0.2531 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415487 -10.700026 -10.700026 -2.3120122 1.0406327 -0.50271664 -7.4739528 -10.700026 0 415500 -10.700049 -10.700049 -0.72003069 -0.65076031 -0.62222657 -0.88710518 -10.700049 0 415600 -10.700054 -10.700054 0.024495218 0.07231389 -0.070658753 0.071830519 -10.700054 0 415700 -10.700054 -10.700054 -0.002248316 -0.03094571 -0.061910825 0.086111587 -10.700054 0 415800 -10.700054 -10.700054 -0.00044717376 -0.015573466 0.0081844222 0.006047523 -10.700054 0 415900 -10.700055 -10.700055 -0.0021990088 -0.0044108823 -0.0030821866 0.00089604248 -10.700055 0 416000 -10.700055 -10.700055 -0.00019526429 -0.00022505171 0.00046220808 -0.00082294923 -10.700055 0 416100 -10.700055 -10.700055 0.00039554335 0.00039583306 0.0003875765 0.00040322049 -10.700055 0 416196 -10.700055 -10.700055 1.5114289e-07 1.7124594e-05 -1.772681e-05 1.0556445e-06 -10.700055 0 Loop time of 4.24031 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7000263695 -10.7000545086 -10.7000545086 Force two-norm initial, final = 0.0203138 1.08794e-07 Force max component initial, final = 0.0196925 4.67021e-08 Final line search alpha, max atom move = 0.5 2.33511e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8197 | 3.8197 | 3.8197 | 0.0 | 90.08 Neigh | 0.042886 | 0.042886 | 0.042886 | 0.0 | 1.01 Comm | 0.06557 | 0.06557 | 0.06557 | 0.0 | 1.55 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.021755 | 0.021755 | 0.021755 | 0.0 | 0.51 Other | | 0.2902 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 416196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416196 -10.702348 -10.702348 -3.4403359 1.9914478 -0.6708555 -11.6416 -10.702348 0 416200 -10.702384 -10.702384 -4.5443444 -7.1352842 6.8119887 -13.309738 -10.702384 0 416300 -10.702418 -10.702418 -0.11681153 -0.56657199 0.018295108 0.19784229 -10.702418 0 416400 -10.702419 -10.702419 -0.085698481 -0.15350493 0.0095392994 -0.11312981 -10.702419 0 416500 -10.702419 -10.702419 0.0059156867 0.039822326 -0.020326562 -0.0017487034 -10.702419 0 416600 -10.702419 -10.702419 0.0023452867 0.0020536518 0.003528367 0.0014538412 -10.702419 0 416700 -10.702419 -10.702419 0.00050098682 0.00059205171 0.00017594225 0.0007349665 -10.702419 0 416800 -10.702419 -10.702419 2.9356015e-05 0.00012828663 -5.1661567e-05 1.1442978e-05 -10.702419 0 416900 -10.702419 -10.702419 1.1095583e-06 -1.0223627e-05 6.63985e-06 6.9124524e-06 -10.702419 0 416902 -10.702419 -10.702419 -6.9448712e-12 1.4420776e-08 -8.2627062e-09 -6.1789044e-09 -10.702419 0 Loop time of 4.24128 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7023476948 -10.7024192098 -10.7024192098 Force two-norm initial, final = 0.03181 6.16755e-09 Force max component initial, final = 0.03067 1.28766e-09 Final line search alpha, max atom move = 0.5 6.43832e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6264 | 3.6264 | 3.6264 | 0.0 | 85.50 Neigh | 0.045954 | 0.045954 | 0.045954 | 0.0 | 1.08 Comm | 0.17969 | 0.17969 | 0.17969 | 0.0 | 4.24 Output | 0.020694 | 0.020694 | 0.020694 | 0.0 | 0.49 Modify | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 0.03 Other | | 0.3672 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 416902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416902 -10.705592 -10.705592 -4.7960533 2.9784214 -1.3972196 -15.969362 -10.705592 0 417000 -10.705726 -10.705726 -0.92528707 -0.34997662 -1.0952606 -1.330624 -10.705726 0 417100 -10.705727 -10.705727 0.019220368 0.2757101 -0.059833239 -0.15821576 -10.705727 0 417200 -10.705728 -10.705728 0.14763336 0.22731155 0.13512679 0.080461737 -10.705728 0 417300 -10.705728 -10.705728 -0.021477506 -0.025002412 -0.0089357867 -0.03049432 -10.705728 0 417400 -10.705728 -10.705728 -0.010997063 0.00031566505 -0.014909946 -0.018396907 -10.705728 0 417500 -10.705728 -10.705728 -0.00057768595 -0.0003386589 0.00036232695 -0.0017567259 -10.705728 0 417547 -10.705728 -10.705728 0.00090346174 0.0012455592 0.00040401326 0.0010608128 -10.705728 0 Loop time of 3.86291 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7055915835 -10.7057278764 -10.7057278764 Force two-norm initial, final = 0.0438339 4.46581e-06 Force max component initial, final = 0.0420643 3.27994e-06 Final line search alpha, max atom move = 1 3.27994e-06 Iterations, force evaluations = 645 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.559 | 3.559 | 3.559 | 0.0 | 92.13 Neigh | 0.029086 | 0.029086 | 0.029086 | 0.0 | 0.75 Comm | 0.10449 | 0.10449 | 0.10449 | 0.0 | 2.71 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 0.03 Other | | 0.1689 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 417547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417547 -10.709732 -10.709732 -6.3378783 3.0176047 -1.9483978 -20.082842 -10.709732 0 417600 -10.709941 -10.709941 0.61694171 2.313927 1.3022585 -1.7653604 -10.709941 0 417700 -10.70995 -10.70995 0.018543082 0.15195213 0.086456766 -0.18277965 -10.70995 0 417800 -10.70995 -10.70995 0.038545295 -0.040587995 -0.015835223 0.1720591 -10.70995 0 417900 -10.70995 -10.70995 0.016771554 0.22191598 -0.22933451 0.057733195 -10.70995 0 418000 -10.70995 -10.70995 -0.02367707 0.00042128261 -0.051073469 -0.020379023 -10.70995 0 418100 -10.70995 -10.70995 -0.0043721722 -0.0071284097 0.004624412 -0.010612519 -10.70995 0 418200 -10.70995 -10.70995 0.0010093778 0.0012884888 0.0015623294 0.00017731525 -10.70995 0 418300 -10.70995 -10.70995 0.00046303925 -5.7160078e-05 0.00086174015 0.00058453768 -10.70995 0 418331 -10.70995 -10.70995 0.00049185228 0.00080803074 0.00081986359 -0.00015233749 -10.70995 0 Loop time of 4.73035 on 1 procs for 784 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7097316334 -10.7099503066 -10.7099503066 Force two-norm initial, final = 0.0548605 3.114e-06 Force max component initial, final = 0.0528869 2.15849e-06 Final line search alpha, max atom move = 1 2.15849e-06 Iterations, force evaluations = 784 1565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8534 | 3.8534 | 3.8534 | 0.0 | 81.46 Neigh | 0.067505 | 0.067505 | 0.067505 | 0.0 | 1.43 Comm | 0.16654 | 0.16654 | 0.16654 | 0.0 | 3.52 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.021975 | 0.021975 | 0.021975 | 0.0 | 0.46 Other | | 0.6207 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 418331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418331 -10.714714 -10.714714 -7.4161544 3.5627987 -2.316479 -23.494783 -10.714714 0 418400 -10.715002 -10.715002 -0.21934296 -0.49242477 -0.70149641 0.5358923 -10.715002 0 418500 -10.715017 -10.715017 0.0035565382 0.066591871 0.52039845 -0.57632071 -10.715017 0 418600 -10.715018 -10.715018 -0.025471219 -0.010086328 -0.0064536584 -0.059873672 -10.715018 0 418700 -10.715018 -10.715018 -0.0087502373 -0.01044967 -0.0109174 -0.0048836409 -10.715018 0 418800 -10.715018 -10.715018 0.00083795972 0.0012731249 0.0016643379 -0.00042358367 -10.715018 0 418852 -10.715018 -10.715018 -9.1065183e-05 -7.7209313e-05 -5.8321313e-05 -0.00013766492 -10.715018 0 Loop time of 3.15576 on 1 procs for 521 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7147143562 -10.7150178382 -10.7150178382 Force two-norm initial, final = 0.064204 4.86915e-07 Force max component initial, final = 0.0618531 3.62431e-07 Final line search alpha, max atom move = 1 3.62431e-07 Iterations, force evaluations = 521 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8382 | 2.8382 | 2.8382 | 0.0 | 89.94 Neigh | 0.031037 | 0.031037 | 0.031037 | 0.0 | 0.98 Comm | 0.035143 | 0.035143 | 0.035143 | 0.0 | 1.11 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.017421 | 0.017421 | 0.017421 | 0.0 | 0.55 Other | | 0.2338 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 418852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418852 -10.720389 -10.720389 -8.110087 4.1472185 -2.510759 -25.96672 -10.720389 0 418900 -10.720747 -10.720747 -0.39412093 -1.4734211 0.64434218 -0.35328388 -10.720747 0 419000 -10.720761 -10.720761 0.83271176 0.48267736 0.39250534 1.6229526 -10.720761 0 419100 -10.720763 -10.720763 0.11293907 0.56703799 -0.28532793 0.057107154 -10.720763 0 419200 -10.720764 -10.720764 -0.0065275225 0.15351334 -0.077816918 -0.095278986 -10.720764 0 419300 -10.720765 -10.720765 -0.0063596595 -0.0041409528 -0.0056030925 -0.0093349332 -10.720765 0 419400 -10.720765 -10.720765 0.0013843372 -0.002872361 0.002320216 0.0047051566 -10.720765 0 419500 -10.720765 -10.720765 4.1410305e-05 0.00026706134 4.0592723e-05 -0.00018342314 -10.720765 0 419600 -10.720765 -10.720765 -8.1550153e-06 6.574023e-06 -1.447783e-05 -1.6561239e-05 -10.720765 0 419643 -10.720765 -10.720765 -5.092939e-06 -1.785608e-05 -3.4028004e-06 5.9800637e-06 -10.720765 0 Loop time of 4.74909 on 1 procs for 791 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7203886935 -10.7207646771 -10.7207646771 Force two-norm initial, final = 0.0710338 5.1334e-08 Force max component initial, final = 0.0683368 4.69688e-08 Final line search alpha, max atom move = 1 4.69688e-08 Iterations, force evaluations = 791 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0912 | 4.0912 | 4.0912 | 0.0 | 86.15 Neigh | 0.10534 | 0.10534 | 0.10534 | 0.0 | 2.22 Comm | 0.19924 | 0.19924 | 0.19924 | 0.0 | 4.20 Output | 0.020581 | 0.020581 | 0.020581 | 0.0 | 0.43 Modify | 0.0015523 | 0.0015523 | 0.0015523 | 0.0 | 0.03 Other | | 0.3312 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419643 -10.726501 -10.726501 -8.3021891 4.8317211 -2.6870276 -27.051261 -10.726501 0 419700 -10.726908 -10.726908 0.017719762 0.27252992 -0.082842668 -0.13652796 -10.726908 0 419800 -10.726915 -10.726915 0.046611257 0.052200493 0.08682219 0.00081108773 -10.726915 0 419900 -10.726915 -10.726915 0.0024167281 0.019243851 0.012898993 -0.024892659 -10.726915 0 420000 -10.726915 -10.726915 5.5341907e-06 0.00055652419 -0.00031786104 -0.00022206057 -10.726915 0 420009 -10.726915 -10.726915 -7.9072502e-07 1.0125477e-05 2.2577767e-05 -3.5075419e-05 -10.726915 0 Loop time of 2.24219 on 1 procs for 366 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7265013485 -10.7269148225 -10.7269148225 Force two-norm initial, final = 0.0742437 5.83052e-07 Force max component initial, final = 0.071164 1.30853e-07 Final line search alpha, max atom move = 0.5 6.54264e-08 Iterations, force evaluations = 366 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9394 | 1.9394 | 1.9394 | 0.0 | 86.50 Neigh | 0.090978 | 0.090978 | 0.090978 | 0.0 | 4.06 Comm | 0.054356 | 0.054356 | 0.054356 | 0.0 | 2.42 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.03 Other | | 0.1566 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 420009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420009 -10.732605 -10.732605 -8.2795495 4.2303591 -2.7044 -26.364608 -10.732605 0 420100 -10.732985 -10.732985 -0.096477351 0.95833843 -1.3024425 0.054672028 -10.732985 0 420200 -10.732995 -10.732995 0.089142599 0.56388728 -0.39095139 0.094491904 -10.732995 0 420300 -10.732998 -10.732998 0.075693796 -0.22530581 0.3874349 0.064952296 -10.732998 0 420400 -10.733002 -10.733002 0.032963278 -0.21305494 0.20882322 0.10312156 -10.733002 0 420500 -10.733002 -10.733002 -0.0018816236 -0.015572529 0.0082825403 0.0016451179 -10.733002 0 420600 -10.733002 -10.733002 -0.0019721235 0.012889702 -0.017091357 -0.0017147151 -10.733002 0 420700 -10.733002 -10.733002 -0.0013171532 -0.0044423309 -0.0027055911 0.0031964623 -10.733002 0 420800 -10.733002 -10.733002 0.0002177197 0.00024431711 0.00014004162 0.00026880036 -10.733002 0 420900 -10.733002 -10.733002 -4.5521001e-06 -6.4786234e-06 -1.6672997e-06 -5.5103773e-06 -10.733002 0 421000 -10.733002 -10.733002 8.9071835e-07 3.923035e-06 -1.7963787e-06 5.4549872e-07 -10.733002 0 421028 -10.733002 -10.733002 -2.5190351e-06 -1.2597452e-06 -3.3753424e-06 -2.9220178e-06 -10.733002 0 Loop time of 6.12286 on 1 procs for 1019 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.732605099 -10.7330016939 -10.7330016939 Force two-norm initial, final = 0.0721867 1.23366e-08 Force max component initial, final = 0.0693315 8.87377e-09 Final line search alpha, max atom move = 1 8.87377e-09 Iterations, force evaluations = 1019 2035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2955 | 5.2955 | 5.2955 | 0.0 | 86.49 Neigh | 0.029796 | 0.029796 | 0.029796 | 0.0 | 0.49 Comm | 0.19092 | 0.19092 | 0.19092 | 0.0 | 3.12 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.01 Modify | 0.0020375 | 0.0020375 | 0.0020375 | 0.0 | 0.03 Other | | 0.6042 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 421028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421028 -10.738055 -10.738055 -7.2205613 3.7642017 -2.4578534 -22.968032 -10.738055 0 421100 -10.738349 -10.738349 1.1636836 1.199553 0.76253989 1.528958 -10.738349 0 421200 -10.738354 -10.738354 -0.091093129 -0.099684486 0.088831988 -0.26242689 -10.738354 0 421300 -10.738356 -10.738356 0.455359 0.38005559 0.38512225 0.60089916 -10.738356 0 421400 -10.738357 -10.738357 -0.031945141 -0.027343619 -0.10988819 0.041396389 -10.738357 0 421500 -10.738357 -10.738357 -0.080279429 -0.061851933 -0.091134277 -0.087852076 -10.738357 0 421600 -10.738358 -10.738358 -0.011121591 -0.038523173 0.014782261 -0.0096238617 -10.738358 0 421700 -10.738358 -10.738358 0.012798197 0.036430399 -0.0085751721 0.010539364 -10.738358 0 421800 -10.738358 -10.738358 0.00089953825 -0.014831262 0.0025800085 0.014949868 -10.738358 0 421900 -10.738358 -10.738358 0.00013586097 0.00036578985 -0.00033655484 0.0003783479 -10.738358 0 422000 -10.738358 -10.738358 2.3377775e-05 -1.2011024e-05 4.3122764e-05 3.9021586e-05 -10.738358 0 422002 -10.738358 -10.738358 -9.1259972e-06 1.941895e-05 -2.1226794e-05 -2.5570148e-05 -10.738358 0 Loop time of 5.89041 on 1 procs for 974 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.738054515 -10.7383576322 -10.7383576322 Force two-norm initial, final = 0.0629609 1.13131e-07 Force max component initial, final = 0.0603777 6.72237e-08 Final line search alpha, max atom move = 1 6.72237e-08 Iterations, force evaluations = 974 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1358 | 5.1358 | 5.1358 | 0.0 | 87.19 Neigh | 0.02493 | 0.02493 | 0.02493 | 0.0 | 0.42 Comm | 0.11178 | 0.11178 | 0.11178 | 0.0 | 1.90 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.01 Modify | 0.0018957 | 0.0018957 | 0.0018957 | 0.0 | 0.03 Other | | 0.6157 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 422002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422002 -10.742043 -10.742043 -5.1847452 2.8194198 -1.8848867 -16.488769 -10.742043 0 422100 -10.742197 -10.742197 0.25015783 0.35697287 0.44725075 -0.053750141 -10.742197 0 422200 -10.742199 -10.742199 0.1385481 0.13423816 0.016432959 0.26497318 -10.742199 0 422300 -10.7422 -10.7422 0.078867051 0.035494251 -0.035732426 0.23683933 -10.7422 0 422400 -10.742201 -10.742201 -0.11078171 -0.012269941 -0.20522768 -0.11484753 -10.742201 0 422500 -10.742201 -10.742201 -0.0019196993 -0.020155019 0.0073340408 0.0070618806 -10.742201 0 422600 -10.742201 -10.742201 0.0011982781 0.004217677 -6.3358752e-05 -0.00055948401 -10.742201 0 422700 -10.742201 -10.742201 -0.0005443476 -0.00097464044 -0.00027927379 -0.00037912856 -10.742201 0 422800 -10.742201 -10.742201 -0.00031562203 -0.00033547477 -0.00037283371 -0.00023855759 -10.742201 0 422808 -10.742201 -10.742201 -9.8986437e-05 -0.00021272283 -0.00012843339 4.4196912e-05 -10.742201 0 Loop time of 4.83854 on 1 procs for 806 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7420433481 -10.7422014103 -10.7422014103 Force two-norm initial, final = 0.0453077 6.86681e-07 Force max component initial, final = 0.0433322 5.58841e-07 Final line search alpha, max atom move = 1 5.58841e-07 Iterations, force evaluations = 806 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1371 | 4.1371 | 4.1371 | 0.0 | 85.50 Neigh | 0.023722 | 0.023722 | 0.023722 | 0.0 | 0.49 Comm | 0.19988 | 0.19988 | 0.19988 | 0.0 | 4.13 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0016043 | 0.0016043 | 0.0016043 | 0.0 | 0.03 Other | | 0.476 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422808 -10.743797 -10.743797 -2.2158246 1.4115922 -0.98142561 -7.0776402 -10.743797 0 422900 -10.74383 -10.74383 0.10440695 0.15188136 0.00148257 0.15985691 -10.74383 0 423000 -10.74383 -10.74383 -0.017200052 -0.015338016 -0.067290803 0.031028661 -10.74383 0 423100 -10.74383 -10.74383 -0.056055853 -0.0066682696 -0.057834973 -0.10366432 -10.74383 0 423200 -10.74383 -10.74383 -0.0016135391 -0.0060067016 -0.0016562888 0.0028223731 -10.74383 0 423300 -10.74383 -10.74383 -0.0015927018 -0.0016283602 -0.0012944207 -0.0018553243 -10.74383 0 423393 -10.74383 -10.74383 -4.0482095e-05 -2.8509669e-05 -5.6011609e-05 -3.6925008e-05 -10.74383 0 Loop time of 3.48861 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 = -10.7437965132 -10.7438299769 -10.7438299769 Force two-norm initial, final = 0.0196746 1.91857e-07 Force max component initial, final = 0.0185961 1.4716e-07 Final line search alpha, max atom move = 1 1.4716e-07 Iterations, force evaluations = 585 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0715 | 3.0715 | 3.0715 | 0.0 | 88.04 Neigh | 0.0041888 | 0.0041888 | 0.0041888 | 0.0 | 0.12 Comm | 0.077512 | 0.077512 | 0.077512 | 0.0 | 2.22 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.03 Other | | 0.3341 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 423393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423393 -10.742884 -10.742884 1.1140922 -0.35809495 -0.066870903 3.7672426 -10.742884 0 423400 -10.742893 -10.742893 -0.10011213 -0.25411855 -0.25243221 0.20621438 -10.742893 0 423500 -10.742897 -10.742897 0.028508466 0.0050852392 -0.055964314 0.13640447 -10.742897 0 423600 -10.742897 -10.742897 -0.040129822 -0.047404195 -0.04730486 -0.025680412 -10.742897 0 423700 -10.742897 -10.742897 -0.011394551 0.025096268 0.038826326 -0.098106248 -10.742897 0 423800 -10.742897 -10.742897 -0.0040985503 -0.010056598 -0.0053562485 0.0031171959 -10.742897 0 423900 -10.742897 -10.742897 -0.0064158483 -0.02996489 -0.013447154 0.024164499 -10.742897 0 424000 -10.742897 -10.742897 0.0011617255 -0.0028002884 -0.0010878955 0.0073733605 -10.742897 0 424100 -10.742897 -10.742897 0.00057649354 0.00069817598 0.00061825853 0.00041304612 -10.742897 0 424200 -10.742897 -10.742897 -5.4750286e-05 -1.8263802e-05 -4.3108901e-05 -0.00010287815 -10.742897 0 424300 -10.742897 -10.742897 3.7156484e-05 3.6438418e-05 4.2989022e-05 3.2042012e-05 -10.742897 0 424400 -10.742897 -10.742897 -5.9339816e-07 -1.2863696e-06 -1.1855595e-06 6.9173453e-07 -10.742897 0 424471 -10.742897 -10.742897 3.3204463e-09 1.3623411e-08 2.0958462e-09 -5.7579181e-09 -10.742897 0 Loop time of 6.41136 on 1 procs for 1078 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.742883697 -10.7428968336 -10.7428968336 Force two-norm initial, final = 0.0103868 7.37397e-11 Force max component initial, final = 0.00989737 3.5794e-11 Final line search alpha, max atom move = 1 3.5794e-11 Iterations, force evaluations = 1078 2151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7366 | 5.7366 | 5.7366 | 0.0 | 89.48 Neigh | 0.021437 | 0.021437 | 0.021437 | 0.0 | 0.33 Comm | 0.15931 | 0.15931 | 0.15931 | 0.0 | 2.48 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.01 Modify | 0.0021341 | 0.0021341 | 0.0021341 | 0.0 | 0.03 Other | | 0.4915 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 424471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424471 -10.739453 -10.739453 4.581933 -2.0800917 1.0393845 14.786506 -10.739453 0 424500 -10.739566 -10.739566 0.23266988 0.3734701 0.040926178 0.28361338 -10.739566 0 424600 -10.739573 -10.739573 -0.044192154 -0.037524384 -0.095498075 0.00044599753 -10.739573 0 424700 -10.739574 -10.739574 -0.012122707 -0.010277525 -0.023267498 -0.0028230977 -10.739574 0 424764 -10.739574 -10.739574 -0.00013846813 -0.00015511374 -0.00022854238 -3.1748279e-05 -10.739574 0 Loop time of 1.76737 on 1 procs for 293 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7394529187 -10.7395735851 -10.7395735851 Force two-norm initial, final = 0.0403494 9.88627e-07 Force max component initial, final = 0.038849 6.00532e-07 Final line search alpha, max atom move = 1 6.00532e-07 Iterations, force evaluations = 293 585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4276 | 1.4276 | 1.4276 | 0.0 | 80.78 Neigh | 0.024677 | 0.024677 | 0.024677 | 0.0 | 1.40 Comm | 0.051267 | 0.051267 | 0.051267 | 0.0 | 2.90 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.03 Other | | 0.2632 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 424764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424764 -10.734178 -10.734178 7.5536005 -3.4448263 2.1162572 23.98937 -10.734178 0 424800 -10.734456 -10.734456 0.21217574 0.19213356 0.2068302 0.23756346 -10.734456 0 424900 -10.734469 -10.734469 -0.23279292 -0.24993152 -0.29370509 -0.15474215 -10.734469 0 425000 -10.734469 -10.734469 -0.035142954 -0.079241196 -6.1132398e-05 -0.026126533 -10.734469 0 425100 -10.734469 -10.734469 0.015433012 -0.14686524 0.13400471 0.059159569 -10.734469 0 425200 -10.734469 -10.734469 -0.015108462 -0.0069266162 -0.012775721 -0.02562305 -10.734469 0 425300 -10.734469 -10.734469 0.0005534134 -0.00013617552 -0.00029084059 0.0020872563 -10.734469 0 425400 -10.734469 -10.734469 0.001324529 0.0027155679 0.0017610377 -0.00050301869 -10.734469 0 425476 -10.734469 -10.734469 6.1297792e-07 8.5614805e-07 1.9100337e-07 7.9178233e-07 -10.734469 0 Loop time of 4.31914 on 1 procs for 712 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7341776065 -10.7344690847 -10.7344690847 Force two-norm initial, final = 0.0654661 1.8853e-07 Force max component initial, final = 0.0630386 4.6039e-08 Final line search alpha, max atom move = 0.5 2.30195e-08 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7593 | 3.7593 | 3.7593 | 0.0 | 87.04 Neigh | 0.091234 | 0.091234 | 0.091234 | 0.0 | 2.11 Comm | 0.066146 | 0.066146 | 0.066146 | 0.0 | 1.53 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.001415 | 0.001415 | 0.001415 | 0.0 | 0.03 Other | | 0.4008 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3278 ave 3278 max 3278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 425476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425476 -10.727937 -10.727937 9.2650266 -4.3696946 2.646879 29.517896 -10.727937 0 425500 -10.728326 -10.728326 2.8611127 2.6332235 4.2256061 1.7245087 -10.728326 0 425600 -10.728354 -10.728354 -0.29938365 -0.22222713 -0.38166152 -0.29426229 -10.728354 0 425700 -10.728357 -10.728357 -0.2867105 -0.3208906 -0.33808535 -0.20115555 -10.728357 0 425800 -10.72836 -10.72836 -0.1645937 0.0018350575 -0.15399942 -0.34161674 -10.72836 0 425900 -10.728364 -10.728364 -0.24944057 -0.48289263 -0.10131031 -0.16411877 -10.728364 0 426000 -10.728364 -10.728364 -0.0052081738 -0.0038428389 -0.015301493 0.0035198104 -10.728364 0 426100 -10.728364 -10.728364 -0.00030421751 -0.00029736601 -0.00036257081 -0.00025271571 -10.728364 0 426188 -10.728364 -10.728364 1.5110278e-05 1.7389615e-05 1.5348589e-05 1.2592629e-05 -10.728364 0 Loop time of 4.31342 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7279371924 -10.7283644824 -10.7283644824 Force two-norm initial, final = 0.0805896 3.26226e-07 Force max component initial, final = 0.0775882 5.92022e-08 Final line search alpha, max atom move = 0.5 2.96011e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6227 | 3.6227 | 3.6227 | 0.0 | 83.99 Neigh | 0.050796 | 0.050796 | 0.050796 | 0.0 | 1.18 Comm | 0.086564 | 0.086564 | 0.086564 | 0.0 | 2.01 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.03 Other | | 0.5517 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426188 -10.721506 -10.721506 9.9934603 -4.8459077 2.8888679 31.937421 -10.721506 0 426200 -10.721895 -10.721895 4.5130786 2.5696207 6.6972399 4.2723752 -10.721895 0 426300 -10.721991 -10.721991 -0.05518953 -0.056043739 -0.063153296 -0.046371556 -10.721991 0 426400 -10.721991 -10.721991 -0.0428455 -0.023081486 -0.042696028 -0.062758987 -10.721991 0 426500 -10.721991 -10.721991 -0.00062592395 6.7253849e-05 0.00065049499 -0.0025955207 -10.721991 0 426600 -10.721991 -10.721991 -0.00031229735 -0.0014451588 -0.0013073102 0.0018155769 -10.721991 0 426700 -10.721991 -10.721991 0.00062511482 -0.00052861894 -0.00058777861 0.002991742 -10.721991 0 426800 -10.721991 -10.721991 6.7876498e-06 6.9669272e-06 6.1985285e-06 7.1974938e-06 -10.721991 0 426886 -10.721991 -10.721991 1.3096387e-05 6.8029126e-06 5.410755e-06 2.7075492e-05 -10.721991 0 Loop time of 4.19556 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7215060078 -10.7219913627 -10.7219913627 Force two-norm initial, final = 0.0872001 7.52025e-08 Force max component initial, final = 0.0839778 7.11886e-08 Final line search alpha, max atom move = 1 7.11886e-08 Iterations, force evaluations = 698 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5629 | 3.5629 | 3.5629 | 0.0 | 84.92 Neigh | 0.080924 | 0.080924 | 0.080924 | 0.0 | 1.93 Comm | 0.081668 | 0.081668 | 0.081668 | 0.0 | 1.95 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0014236 | 0.0014236 | 0.0014236 | 0.0 | 0.03 Other | | 0.4684 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426886 -10.715447 -10.715447 9.5146044 -5.0777749 2.7787746 30.842813 -10.715447 0 426900 -10.715815 -10.715815 -3.1648175 -3.3722226 -7.1766833 1.0544535 -10.715815 0 427000 -10.7159 -10.7159 -0.24677286 -0.42895222 -0.17392135 -0.13744502 -10.7159 0 427100 -10.715903 -10.715903 -0.11401684 -0.010511957 -0.030556663 -0.3009819 -10.715903 0 427200 -10.715906 -10.715906 -0.03084867 -0.0130757 -0.04477803 -0.034692279 -10.715906 0 427300 -10.715906 -10.715906 -0.0086510877 -0.0051706733 -0.011054703 -0.0097278864 -10.715906 0 427400 -10.715906 -10.715906 0.001452935 0.0010580405 0.0020623489 0.0012384156 -10.715906 0 427500 -10.715906 -10.715906 -0.0011607592 -0.00096677688 -0.0018435221 -0.00067197846 -10.715906 0 427573 -10.715906 -10.715906 9.6138071e-05 0.001582115 0.00039323925 -0.0016869401 -10.715906 0 Loop time of 4.14633 on 1 procs for 687 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7154471349 -10.7159059682 -10.7159059682 Force two-norm initial, final = 0.0843933 6.22113e-06 Force max component initial, final = 0.0811317 4.43724e-06 Final line search alpha, max atom move = 1 4.43724e-06 Iterations, force evaluations = 687 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4936 | 3.4936 | 3.4936 | 0.0 | 84.26 Neigh | 0.0085146 | 0.0085146 | 0.0085146 | 0.0 | 0.21 Comm | 0.1589 | 0.1589 | 0.1589 | 0.0 | 3.83 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0012882 | 0.0012882 | 0.0012882 | 0.0 | 0.03 Other | | 0.4837 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 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 : 427573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427573 -10.710059 -10.710059 8.5538279 -4.623667 2.4418945 27.843256 -10.710059 0 427600 -10.7104 -10.7104 -0.29110596 1.7138464 -1.0808938 -1.5062705 -10.7104 0 427700 -10.710426 -10.710426 0.68007218 0.43688113 -0.043979306 1.6473147 -10.710426 0 427800 -10.710431 -10.710431 -0.18208273 -0.35873797 0.029677179 -0.2171874 -10.710431 0 427900 -10.710432 -10.710432 0.14225957 0.27843473 -0.038366449 0.18671044 -10.710432 0 428000 -10.710433 -10.710433 0.0082340967 0.031186837 0.021740285 -0.028224832 -10.710433 0 428100 -10.710433 -10.710433 0.012222647 -0.010661552 0.0093338383 0.037995655 -10.710433 0 428200 -10.710433 -10.710433 -0.011824549 -0.015111459 -0.011742747 -0.0086194394 -10.710433 0 428300 -10.710433 -10.710433 -0.0034665321 0.010972302 -0.027705537 0.0063336386 -10.710433 0 428400 -10.710433 -10.710433 5.8960717e-05 2.7563485e-06 8.0238232e-05 9.388757e-05 -10.710433 0 428451 -10.710433 -10.710433 -4.4692276e-05 -2.5909609e-05 -6.5661122e-05 -4.2506098e-05 -10.710433 0 Loop time of 5.3256 on 1 procs for 878 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7100588613 -10.710433132 -10.710433132 Force two-norm initial, final = 0.0762169 2.1829e-07 Force max component initial, final = 0.0732707 1.72843e-07 Final line search alpha, max atom move = 1 1.72843e-07 Iterations, force evaluations = 878 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3257 | 4.3257 | 4.3257 | 0.0 | 81.23 Neigh | 0.091139 | 0.091139 | 0.091139 | 0.0 | 1.71 Comm | 0.28848 | 0.28848 | 0.28848 | 0.0 | 5.42 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.022139 | 0.022139 | 0.022139 | 0.0 | 0.42 Other | | 0.5978 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 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 : 428451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428451 -10.705481 -10.705481 7.4489463 -3.880367 2.1761101 24.051096 -10.705481 0 428500 -10.705752 -10.705752 -0.026425453 0.93831608 0.35551022 -1.3731027 -10.705752 0 428600 -10.705761 -10.705761 -0.0500181 -0.12084506 0.024511526 -0.053720767 -10.705761 0 428700 -10.705761 -10.705761 -0.070584001 -0.0018322669 -0.13174195 -0.07817779 -10.705761 0 428800 -10.705761 -10.705761 -0.020071935 -0.045588453 0.010303868 -0.024931219 -10.705761 0 428900 -10.705761 -10.705761 -9.2730682e-06 -0.00042855693 5.829064e-05 0.00034244708 -10.705761 0 429000 -10.705761 -10.705761 -1.080323e-06 -2.3017358e-06 -3.5954121e-06 2.6561789e-06 -10.705761 0 429100 -10.705761 -10.705761 -9.8851962e-07 -5.0707176e-07 -2.2157926e-06 -2.4269453e-07 -10.705761 0 429170 -10.705761 -10.705761 -1.6048127e-09 -3.457483e-09 -4.2367108e-09 2.8797558e-09 -10.705761 0 Loop time of 4.31568 on 1 procs for 719 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.705480796 -10.7057613053 -10.7057613053 Force two-norm initial, final = 0.0658057 1.65532e-11 Force max component initial, final = 0.0633147 1.11563e-11 Final line search alpha, max atom move = 1 1.11563e-11 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.774 | 3.774 | 3.774 | 0.0 | 87.45 Neigh | 0.048243 | 0.048243 | 0.048243 | 0.0 | 1.12 Comm | 0.12725 | 0.12725 | 0.12725 | 0.0 | 2.95 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.03 Other | | 0.3645 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 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 : 429170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429170 -10.701811 -10.701811 6.3243377 -2.9537176 1.7356305 20.1911 -10.701811 0 429200 -10.701989 -10.701989 -0.015452356 0.097659385 0.0094394416 -0.15345589 -10.701989 0 429300 -10.702004 -10.702004 -0.04962772 -0.0027599046 -0.076157947 -0.069965307 -10.702004 0 429400 -10.702004 -10.702004 -0.048640065 -0.13749774 -0.034824231 0.026401779 -10.702004 0 429500 -10.702004 -10.702004 -0.01783453 -0.023261255 -0.041936824 0.01169449 -10.702004 0 429600 -10.702004 -10.702004 -0.00082098836 -0.00075796634 3.3327397e-05 -0.0017383261 -10.702004 0 429700 -10.702004 -10.702004 0.0023185687 0.0029359513 0.0026012886 0.001418466 -10.702004 0 429735 -10.702004 -10.702004 -1.378421e-05 -7.1882843e-05 2.0781447e-06 2.8452068e-05 -10.702004 0 Loop time of 3.39604 on 1 procs for 565 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7018108503 -10.7020042297 -10.7020042297 Force two-norm initial, final = 0.0550513 5.56663e-07 Force max component initial, final = 0.0531707 1.89357e-07 Final line search alpha, max atom move = 1 1.89357e-07 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7993 | 2.7993 | 2.7993 | 0.0 | 82.43 Neigh | 0.02672 | 0.02672 | 0.02672 | 0.0 | 0.79 Comm | 0.17932 | 0.17932 | 0.17932 | 0.0 | 5.28 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.03 Other | | 0.3894 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429735 -10.699091 -10.699091 4.4787419 -2.4937633 0.8186834 15.111306 -10.699091 0 429800 -10.699201 -10.699201 0.51577119 0.74454714 1.1405175 -0.33775106 -10.699201 0 429900 -10.699203 -10.699203 -0.075641877 -0.045393023 -0.060621205 -0.1209114 -10.699203 0 430000 -10.699203 -10.699203 0.024253018 0.018441722 0.008029914 0.046287419 -10.699203 0 430100 -10.699203 -10.699203 0.012855981 0.0031073225 0.022077132 0.013383488 -10.699203 0 430200 -10.699203 -10.699203 0.00022326443 -0.0026183967 0.0028742556 0.00041393441 -10.699203 0 430300 -10.699203 -10.699203 -0.0031213047 -0.00092357083 -0.0020828054 -0.0063575378 -10.699203 0 430400 -10.699203 -10.699203 0.00048783415 0.0012252807 0.00018081192 5.7409841e-05 -10.699203 0 430500 -10.699203 -10.699203 0.00022250355 0.00024903873 0.00018954019 0.00022893172 -10.699203 0 430600 -10.699203 -10.699203 -4.4378808e-06 -2.7480357e-05 5.1381563e-06 9.0285587e-06 -10.699203 0 430604 -10.699203 -10.699203 -3.8210417e-07 -5.7563212e-07 -1.239464e-06 6.6878368e-07 -10.699203 0 Loop time of 5.18407 on 1 procs for 869 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6990913348 -10.6992032463 -10.6992032463 Force two-norm initial, final = 0.0412267 5.75246e-09 Force max component initial, final = 0.0398051 3.26555e-09 Final line search alpha, max atom move = 0.5 1.63277e-09 Iterations, force evaluations = 869 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4689 | 4.4689 | 4.4689 | 0.0 | 86.20 Neigh | 0.04613 | 0.04613 | 0.04613 | 0.0 | 0.89 Comm | 0.20149 | 0.20149 | 0.20149 | 0.0 | 3.89 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.01 Modify | 0.022013 | 0.022013 | 0.022013 | 0.0 | 0.42 Other | | 0.4452 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 430604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430604 -10.697309 -10.697309 3.0148154 -1.6002476 0.78703417 9.8576597 -10.697309 0 430700 -10.697359 -10.697359 -0.18242255 0.17159871 -0.32532882 -0.39353754 -10.697359 0 430800 -10.69736 -10.69736 -0.030993929 -0.022545183 -0.12651312 0.056076516 -10.69736 0 430900 -10.69736 -10.69736 0.034258416 0.011816929 0.028821577 0.062136743 -10.69736 0 431000 -10.69736 -10.69736 0.0068026037 0.029260129 0.025405215 -0.034257533 -10.69736 0 431100 -10.69736 -10.69736 -0.00041741205 0.0040587285 0.0062374936 -0.011548458 -10.69736 0 431200 -10.69736 -10.69736 -0.00091116001 0.00083674767 0.00092615965 -0.0044963873 -10.69736 0 431227 -10.69736 -10.69736 -0.00026801032 8.387215e-05 -1.6573817e-05 -0.00087132929 -10.69736 0 Loop time of 3.70501 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6973091423 -10.6973604908 -10.6973604908 Force two-norm initial, final = 0.0269555 2.48729e-06 Force max component initial, final = 0.025972 2.29569e-06 Final line search alpha, max atom move = 1 2.29569e-06 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0313 | 3.0313 | 3.0313 | 0.0 | 81.82 Neigh | 0.002131 | 0.002131 | 0.002131 | 0.0 | 0.06 Comm | 0.21747 | 0.21747 | 0.21747 | 0.0 | 5.87 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 0.03 Other | | 0.4527 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 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 : 431227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431227 -10.696433 -10.696433 1.4897904 -0.79618502 0.38115203 4.8844041 -10.696433 0 431300 -10.696446 -10.696446 -0.16509121 0.12480612 -0.31348692 -0.30659283 -10.696446 0 431400 -10.696446 -10.696446 0.039013001 0.10522938 0.0072520895 0.0045575329 -10.696446 0 431500 -10.696446 -10.696446 -0.0019422697 0.001714239 -0.0071124846 -0.00042856337 -10.696446 0 431600 -10.696446 -10.696446 0.0048886291 0.0061152915 0.0090708129 -0.00052021701 -10.696446 0 431700 -10.696446 -10.696446 -0.00037839674 -0.00036353421 -0.00073160013 -4.0055878e-05 -10.696446 0 431730 -10.696446 -10.696446 -0.00016984461 5.6438712e-06 -0.0001336875 -0.0003814902 -10.696446 0 Loop time of 2.98878 on 1 procs for 503 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6964329801 -10.6964459981 -10.6964459981 Force two-norm initial, final = 0.0133749 1.06633e-06 Force max component initial, final = 0.0128709 1.00526e-06 Final line search alpha, max atom move = 1 1.00526e-06 Iterations, force evaluations = 503 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6224 | 2.6224 | 2.6224 | 0.0 | 87.74 Neigh | 0.0020916 | 0.0020916 | 0.0020916 | 0.0 | 0.07 Comm | 0.074455 | 0.074455 | 0.074455 | 0.0 | 2.49 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.03 Other | | 0.2887 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 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 : 431730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431730 -10.69645 -10.69645 -0.0036291241 -0.014676447 -0.0029500179 0.0067390923 -10.69645 0 431800 -10.696451 -10.696451 0.019161992 0.024456587 0.012280293 0.020749095 -10.696451 0 431900 -10.696451 -10.696451 0.010962435 0.012927923 0.0059792412 0.013980141 -10.696451 0 432000 -10.696451 -10.696451 0.003889953 0.0033985426 0.00061606308 0.0076552535 -10.696451 0 432085 -10.696451 -10.696451 -6.1168332e-07 4.6557101e-07 -1.6371558e-06 -6.6346521e-07 -10.696451 0 Loop time of 2.09933 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6964500918 -10.6964510312 -10.6964510312 Force two-norm initial, final = 0.000744015 3.71275e-07 Force max component initial, final = 0.000271845 7.60098e-08 Final line search alpha, max atom move = 0.5 3.80049e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7597 | 1.7597 | 1.7597 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11401 | 0.11401 | 0.11401 | 0.0 | 5.43 Output | 0.016413 | 0.016413 | 0.016413 | 0.0 | 0.78 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.03 Other | | 0.2085 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432085 -10.697371 -10.697371 -1.6795832 0.58703708 -0.45309023 -5.1726966 -10.697371 0 432100 -10.697382 -10.697382 -0.0041910863 0.24445612 -0.43914529 0.18211591 -10.697382 0 432200 -10.697384 -10.697384 -0.19768267 -0.44229538 -0.20729223 0.056539583 -10.697384 0 432300 -10.697384 -10.697384 -0.0071241044 0.10785892 -0.026805008 -0.10242623 -10.697384 0 432400 -10.697385 -10.697385 0.0080892295 -0.04469259 -0.00050343291 0.069463711 -10.697385 0 432500 -10.697385 -10.697385 -0.020404995 -0.035309413 -0.018481146 -0.0074244253 -10.697385 0 432600 -10.697385 -10.697385 -0.00010680906 -0.00020767698 -0.00027649084 0.00016374065 -10.697385 0 432693 -10.697385 -10.697385 -2.4722967e-06 -1.4387159e-05 -9.9696188e-07 7.967231e-06 -10.697385 0 Loop time of 3.62916 on 1 procs for 608 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6973706676 -10.6973846176 -10.6973846176 Force two-norm initial, final = 0.0140428 4.96155e-08 Force max component initial, final = 0.0136316 3.79111e-08 Final line search alpha, max atom move = 1 3.79111e-08 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3241 | 3.3241 | 3.3241 | 0.0 | 91.59 Neigh | 0.0020707 | 0.0020707 | 0.0020707 | 0.0 | 0.06 Comm | 0.057839 | 0.057839 | 0.057839 | 0.0 | 1.59 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.042042 | 0.042042 | 0.042042 | 0.0 | 1.16 Other | | 0.2029 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 432693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432693 -10.699209 -10.699209 -3.0241571 1.3715391 -0.63693706 -9.8070733 -10.699209 0 432700 -10.699241 -10.699241 -0.064251032 -0.013757915 -0.79550779 0.61651261 -10.699241 0 432800 -10.699257 -10.699257 -0.0077424422 0.24736552 -0.070409512 -0.20018334 -10.699257 0 432900 -10.699257 -10.699257 0.027653902 -0.030585096 0.079790508 0.033756293 -10.699257 0 433000 -10.699258 -10.699258 -0.024392759 -0.055528034 -0.0090847618 -0.0085654827 -10.699258 0 433100 -10.699258 -10.699258 0.040648424 0.048019073 0.0097136824 0.064212517 -10.699258 0 433200 -10.699258 -10.699258 0.0078403777 -0.0008817038 0.010947519 0.013455318 -10.699258 0 433300 -10.699258 -10.699258 0.0083782108 0.016936197 0.010392996 -0.0021945601 -10.699258 0 433400 -10.699258 -10.699258 -4.1545497e-06 0.00061925979 3.3916671e-05 -0.00066564011 -10.699258 0 433500 -10.699258 -10.699258 -8.3155521e-06 -7.2512918e-06 -1.1524424e-05 -6.1709406e-06 -10.699258 0 433600 -10.699258 -10.699258 -4.5802406e-06 -3.1461117e-06 1.1592516e-05 -2.2187127e-05 -10.699258 0 433700 -10.699258 -10.699258 7.933591e-07 8.410254e-07 1.5447853e-06 -5.7334182e-09 -10.699258 0 433800 -10.699258 -10.699258 -2.8011999e-08 -1.018958e-08 -2.0417452e-08 -5.3428965e-08 -10.699258 0 433900 -10.699258 -10.699258 -1.4952642e-08 -2.2182708e-08 -1.9053482e-08 -3.6217351e-09 -10.699258 0 434000 -10.699258 -10.699258 -2.1014826e-10 -1.2863478e-09 -1.3715007e-09 2.0274037e-09 -10.699258 0 434063 -10.699258 -10.699258 1.3033671e-09 4.8347912e-09 2.5924117e-09 -3.5171015e-09 -10.699258 0 Loop time of 8.12569 on 1 procs for 1370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.699209053 -10.6992577538 -10.6992577538 Force two-norm initial, final = 0.0266587 1.75675e-11 Force max component initial, final = 0.0258424 1.27379e-11 Final line search alpha, max atom move = 1 1.27379e-11 Iterations, force evaluations = 1370 2737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7267 | 6.7267 | 6.7267 | 0.0 | 82.78 Neigh | 0.046997 | 0.046997 | 0.046997 | 0.0 | 0.58 Comm | 0.30487 | 0.30487 | 0.30487 | 0.0 | 3.75 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.01 Modify | 0.0026813 | 0.0026813 | 0.0026813 | 0.0 | 0.03 Other | | 1.044 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434063 -10.70198 -10.70198 -3.9262902 2.6900238 -0.69370498 -13.775189 -10.70198 0 434100 -10.702075 -10.702075 -0.085811876 0.047092533 -0.12421735 -0.18031081 -10.702075 0 434200 -10.702079 -10.702079 0.51828548 0.60298283 0.23154525 0.72032834 -10.702079 0 434300 -10.70208 -10.70208 -0.025421109 -0.046149996 0.093648397 -0.12376173 -10.70208 0 434400 -10.702081 -10.702081 -0.034119268 0.12821512 -0.18324637 -0.047326562 -10.702081 0 434500 -10.702081 -10.702081 0.037048885 0.057182473 0.029151281 0.024812899 -10.702081 0 434600 -10.702081 -10.702081 -0.0028655654 0.0025808898 -0.0047445558 -0.0064330301 -10.702081 0 434700 -10.702081 -10.702081 0.0029210121 0.0083279485 0.00031797594 0.00011711176 -10.702081 0 434800 -10.702081 -10.702081 0.00027629867 -4.5102996e-05 -8.6117518e-05 0.00096011652 -10.702081 0 434900 -10.702081 -10.702081 -0.00071542678 -0.00014062142 -0.00016026088 -0.001845398 -10.702081 0 434948 -10.702081 -10.702081 0.00013337912 0.00024568505 0.00019821564 -4.376334e-05 -10.702081 0 Loop time of 5.23763 on 1 procs for 885 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7019798152 -10.7020808847 -10.7020808847 Force two-norm initial, final = 0.0377805 8.94044e-07 Force max component initial, final = 0.0362932 6.47146e-07 Final line search alpha, max atom move = 1 6.47146e-07 Iterations, force evaluations = 885 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7089 | 4.7089 | 4.7089 | 0.0 | 89.91 Neigh | 0.02446 | 0.02446 | 0.02446 | 0.0 | 0.47 Comm | 0.091817 | 0.091817 | 0.091817 | 0.0 | 1.75 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.01 Modify | 0.0017688 | 0.0017688 | 0.0017688 | 0.0 | 0.03 Other | | 0.4103 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 434948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434948 -10.705666 -10.705666 -5.5470538 2.9694293 -1.4756175 -18.134973 -10.705666 0 435000 -10.705839 -10.705839 -0.21159855 -0.15674038 -0.25547872 -0.22257656 -10.705839 0 435100 -10.705842 -10.705842 -0.19994598 -0.16606236 -0.19673358 -0.23704201 -10.705842 0 435200 -10.705843 -10.705843 0.0012661317 -0.13482176 0.070671606 0.067948552 -10.705843 0 435300 -10.705843 -10.705843 -0.0064382133 -0.033330852 -0.047784043 0.061800255 -10.705843 0 435400 -10.705843 -10.705843 -0.0014909644 -0.0010073235 -0.0010952271 -0.0023703426 -10.705843 0 435500 -10.705843 -10.705843 0.00056433327 0.00095240987 0.00044759778 0.00029299218 -10.705843 0 435573 -10.705843 -10.705843 -3.7715882e-07 -7.873793e-07 -1.1878018e-06 8.437046e-07 -10.705843 0 Loop time of 3.7474 on 1 procs for 625 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7056655886 -10.7058429097 -10.7058429097 Force two-norm initial, final = 0.0495718 8.84942e-09 Force max component initial, final = 0.0477701 3.12809e-09 Final line search alpha, max atom move = 1 3.12809e-09 Iterations, force evaluations = 625 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0098 | 3.0098 | 3.0098 | 0.0 | 80.32 Neigh | 0.024684 | 0.024684 | 0.024684 | 0.0 | 0.66 Comm | 0.17713 | 0.17713 | 0.17713 | 0.0 | 4.73 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 0.03 Other | | 0.5344 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 435573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435573 -10.710241 -10.710241 -6.9414445 3.1632492 -1.9542155 -22.033367 -10.710241 0 435600 -10.710481 -10.710481 -0.50570526 -0.39726035 -0.35672467 -0.76313077 -10.710481 0 435700 -10.710505 -10.710505 -0.047992659 -0.12016298 0.066680793 -0.090495786 -10.710505 0 435800 -10.710505 -10.710505 -0.010792442 0.0067202007 -0.0040482048 -0.035049323 -10.710505 0 435900 -10.710505 -10.710505 -0.001013359 -0.00050997945 -0.0028953354 0.00036523797 -10.710505 0 436000 -10.710505 -10.710505 2.917677e-06 3.1128809e-05 5.0396061e-05 -7.2771839e-05 -10.710505 0 436100 -10.710505 -10.710505 3.432124e-07 5.6948141e-07 4.2272517e-07 3.743062e-08 -10.710505 0 436145 -10.710505 -10.710505 9.1759786e-08 3.9324282e-08 7.0147125e-08 1.6580795e-07 -10.710505 0 Loop time of 3.43845 on 1 procs for 572 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7102405195 -10.7105052063 -10.7105052063 Force two-norm initial, final = 0.06009 4.86601e-10 Force max component initial, final = 0.0580228 4.36647e-10 Final line search alpha, max atom move = 1 4.36647e-10 Iterations, force evaluations = 572 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8384 | 2.8384 | 2.8384 | 0.0 | 82.55 Neigh | 0.069528 | 0.069528 | 0.069528 | 0.0 | 2.02 Comm | 0.11036 | 0.11036 | 0.11036 | 0.0 | 3.21 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.03 Other | | 0.4189 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 436145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436145 -10.715618 -10.715618 -7.8291463 3.786537 -2.1504891 -25.123487 -10.715618 0 436200 -10.715958 -10.715958 0.80154433 3.4433927 -0.71597701 -0.32278271 -10.715958 0 436300 -10.715967 -10.715967 -0.001114953 0.035943664 0.030722748 -0.070011271 -10.715967 0 436400 -10.715967 -10.715967 -0.00042087538 0.0017971344 0.0017643579 -0.0048241184 -10.715967 0 436500 -10.715967 -10.715967 -1.2023234e-06 -1.8528676e-06 2.0513755e-07 -1.9592401e-06 -10.715967 0 Loop time of 2.16484 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7156179993 -10.7159672115 -10.7159672115 Force two-norm initial, final = 0.0685704 2.1286e-07 Force max component initial, final = 0.0661381 3.88368e-08 Final line search alpha, max atom move = 0.5 1.94184e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7351 | 1.7351 | 1.7351 | 0.0 | 80.15 Neigh | 0.064425 | 0.064425 | 0.064425 | 0.0 | 2.98 Comm | 0.13549 | 0.13549 | 0.13549 | 0.0 | 6.26 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.03 Other | | 0.229 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 436500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436500 -10.721621 -10.721621 -8.4049689 4.3329595 -2.3553852 -27.192481 -10.721621 0 436600 -10.722032 -10.722032 0.24389069 0.23555725 0.097793433 0.39832139 -10.722032 0 436700 -10.722034 -10.722034 0.055863769 -0.065986259 0.14979635 0.083781221 -10.722034 0 436800 -10.722034 -10.722034 0.17544718 0.24204796 0.2083556 0.075937987 -10.722034 0 436900 -10.722036 -10.722036 0.0020032022 0.0028410233 0.0052922084 -0.0021236253 -10.722036 0 437000 -10.722036 -10.722036 0.00093411992 0.0012286433 0.00029677313 0.0012769433 -10.722036 0 437100 -10.722036 -10.722036 0.0010598142 0.0014175958 0.0015595883 0.00020225854 -10.722036 0 437200 -10.722036 -10.722036 8.8774223e-05 0.00024006986 7.0139949e-05 -4.3887135e-05 -10.722036 0 437300 -10.722036 -10.722036 -2.5013271e-06 1.2493297e-05 -4.061737e-06 -1.5935541e-05 -10.722036 0 437400 -10.722036 -10.722036 1.087053e-06 5.2707018e-06 -3.3562311e-07 -1.6739196e-06 -10.722036 0 437488 -10.722036 -10.722036 -6.3440678e-09 -5.6616148e-09 -1.0385942e-08 -2.9846464e-09 -10.722036 0 Loop time of 5.88923 on 1 procs for 988 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7216211016 -10.722035919 -10.722035919 Force two-norm initial, final = 0.0743208 3.43424e-11 Force max component initial, final = 0.0715581 2.73223e-11 Final line search alpha, max atom move = 1 2.73223e-11 Iterations, force evaluations = 988 1973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0863 | 5.0863 | 5.0863 | 0.0 | 86.37 Neigh | 0.066417 | 0.066417 | 0.066417 | 0.0 | 1.13 Comm | 0.21865 | 0.21865 | 0.21865 | 0.0 | 3.71 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.01 Modify | 0.0018933 | 0.0018933 | 0.0018933 | 0.0 | 0.03 Other | | 0.5156 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 437488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437488 -10.727943 -10.727943 -8.6217196 4.3457674 -2.4328906 -27.778035 -10.727943 0 437500 -10.728295 -10.728295 -1.0527767 -1.8143975 -0.73181437 -0.61211832 -10.728295 0 437600 -10.728368 -10.728368 0.97437728 0.072463488 1.274527 1.5761413 -10.728368 0 437700 -10.728379 -10.728379 0.1477876 -0.34054113 -0.12559581 0.90949975 -10.728379 0 437800 -10.728381 -10.728381 -0.19789521 -0.25134507 -0.39485991 0.052519362 -10.728381 0 437900 -10.728381 -10.728381 -0.076457952 0.03047293 0.033188786 -0.29303557 -10.728381 0 438000 -10.728382 -10.728382 -0.01049755 -0.018145086 -0.023730613 0.010383049 -10.728382 0 438100 -10.728382 -10.728382 0.059250995 0.057392538 0.06085034 0.059510108 -10.728382 0 438200 -10.728382 -10.728382 -0.0027835151 -0.0021537193 -0.0079387075 0.0017418815 -10.728382 0 438300 -10.728382 -10.728382 -4.7129462e-05 -0.00018078951 -4.7159319e-05 8.6560441e-05 -10.728382 0 438400 -10.728382 -10.728382 0.00024535307 0.00037386289 0.00028749058 7.4705747e-05 -10.728382 0 438448 -10.728382 -10.728382 1.0146083e-06 -2.9536803e-05 -3.4281463e-05 6.6862091e-05 -10.728382 0 Loop time of 5.74808 on 1 procs for 960 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7279434847 -10.7283815587 -10.7283815587 Force two-norm initial, final = 0.0759034 2.35686e-07 Force max component initial, final = 0.0730704 1.75894e-07 Final line search alpha, max atom move = 1 1.75894e-07 Iterations, force evaluations = 960 1917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7598 | 4.7598 | 4.7598 | 0.0 | 82.81 Neigh | 0.031671 | 0.031671 | 0.031671 | 0.0 | 0.55 Comm | 0.27472 | 0.27472 | 0.27472 | 0.0 | 4.78 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.01 Modify | 0.001904 | 0.001904 | 0.001904 | 0.0 | 0.03 Other | | 0.6797 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 22 Dangerous builds = 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 : 438448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438448 -10.734066 -10.734066 -8.2386472 3.8130337 -2.3085197 -26.220456 -10.734066 0 438500 -10.734444 -10.734444 0.19666058 0.24721376 0.85693141 -0.51416342 -10.734444 0 438600 -10.734459 -10.734459 0.53997284 0.4685923 0.75223586 0.39909034 -10.734459 0 438700 -10.734459 -10.734459 0.0025833929 0.0012065431 0.012985599 -0.0064419632 -10.734459 0 438800 -10.73446 -10.73446 0.030248995 0.014982578 0.097613339 -0.021848933 -10.73446 0 438900 -10.73446 -10.73446 0.0025823329 0.0034983136 0.0031235272 0.0011251579 -10.73446 0 438940 -10.73446 -10.73446 1.9631275e-06 -6.4848253e-05 -1.9883951e-05 9.0621587e-05 -10.73446 0 Loop time of 2.99502 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 = -10.7340658514 -10.7344595157 -10.7344595157 Force two-norm initial, final = 0.0715517 4.76656e-07 Force max component initial, final = 0.0689464 2.38308e-07 Final line search alpha, max atom move = 1 2.38308e-07 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4173 | 2.4173 | 2.4173 | 0.0 | 80.71 Neigh | 0.094924 | 0.094924 | 0.094924 | 0.0 | 3.17 Comm | 0.13251 | 0.13251 | 0.13251 | 0.0 | 4.42 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.03 Other | | 0.3492 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 438940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438940 -10.739278 -10.739278 -6.8658706 3.1024725 -1.8967914 -21.803293 -10.739278 0 439000 -10.739546 -10.739546 -1.3015335 -2.6839649 -0.33202567 -0.88861001 -10.739546 0 439100 -10.739551 -10.739551 -0.046416104 -0.053644873 -0.036069275 -0.049534165 -10.739551 0 439200 -10.739552 -10.739552 -0.009604783 -0.0051744879 -0.022576403 -0.0010634585 -10.739552 0 439300 -10.739552 -10.739552 0.09136134 -0.028332586 0.10547657 0.19694004 -10.739552 0 439400 -10.739552 -10.739552 0.012471619 0.020907575 0.0093829651 0.0071243159 -10.739552 0 439500 -10.739552 -10.739552 -0.0023733005 -0.0029534184 0.00010074623 -0.0042672292 -10.739552 0 439600 -10.739552 -10.739552 0.00050455564 -0.00087813414 0.00058985252 0.0018019485 -10.739552 0 439700 -10.739552 -10.739552 4.7641637e-05 -0.00011751952 -4.6578211e-05 0.00030702265 -10.739552 0 439800 -10.739552 -10.739552 0.00022118935 0.00020063694 0.00013294314 0.00032998797 -10.739552 0 439900 -10.739552 -10.739552 1.0303653e-05 1.436787e-05 1.5196575e-05 1.3465133e-06 -10.739552 0 440000 -10.739552 -10.739552 -2.8527798e-09 3.3568485e-08 -1.6202474e-07 1.1989791e-07 -10.739552 0 440005 -10.739552 -10.739552 5.9039271e-09 9.8993272e-09 5.1423064e-09 2.6701476e-09 -10.739552 0 Loop time of 6.30969 on 1 procs for 1065 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7392779179 -10.7395517687 -10.7395517687 Force two-norm initial, final = 0.0594856 3.65665e-10 Force max component initial, final = 0.0573112 7.81042e-11 Final line search alpha, max atom move = 0.5 3.90521e-11 Iterations, force evaluations = 1065 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1503 | 5.1503 | 5.1503 | 0.0 | 81.63 Neigh | 0.10689 | 0.10689 | 0.10689 | 0.0 | 1.69 Comm | 0.23744 | 0.23744 | 0.23744 | 0.0 | 3.76 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.01 Modify | 0.0020959 | 0.0020959 | 0.0020959 | 0.0 | 0.03 Other | | 0.8126 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 440005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440005 -10.742753 -10.742753 -4.5020492 1.9152973 -1.1540939 -14.267351 -10.742753 0 440100 -10.742865 -10.742865 0.36016079 0.60945211 0.1002542 0.37077605 -10.742865 0 440200 -10.742869 -10.742869 0.087442766 -0.050490864 0.18188301 0.13093615 -10.742869 0 440300 -10.742871 -10.742871 0.054038477 -0.11168231 0.18086943 0.092928315 -10.742871 0 440400 -10.742873 -10.742873 0.0065222075 -0.037967935 0.0074933185 0.050041238 -10.742873 0 440500 -10.742873 -10.742873 -0.011792878 0.001317625 -0.016600488 -0.020095773 -10.742873 0 440600 -10.742873 -10.742873 -0.00014230267 -0.00034319073 -0.00021435485 0.00013063757 -10.742873 0 440700 -10.742873 -10.742873 4.7980651e-06 -0.00058357445 -1.5252918e-05 0.00061322156 -10.742873 0 440711 -10.742873 -10.742873 -1.0070076e-06 -9.59696e-07 1.660987e-07 -2.2274254e-06 -10.742873 0 Loop time of 4.21517 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7427531491 -10.7428726108 -10.7428726108 Force two-norm initial, final = 0.0388993 2.03379e-07 Force max component initial, final = 0.0374919 4.23001e-08 Final line search alpha, max atom move = 0.5 2.115e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7024 | 3.7024 | 3.7024 | 0.0 | 87.83 Neigh | 0.028545 | 0.028545 | 0.028545 | 0.0 | 0.68 Comm | 0.18003 | 0.18003 | 0.18003 | 0.0 | 4.27 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.001406 | 0.001406 | 0.001406 | 0.0 | 0.03 Other | | 0.3026 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 440711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440711 -10.743797 -10.743797 -1.5000318 0.26815338 -0.32511484 -4.4431341 -10.743797 0 440800 -10.743812 -10.743812 0.22144145 -0.28906923 0.33973987 0.61365371 -10.743812 0 440900 -10.743812 -10.743812 -0.023930947 -0.020702094 -0.014531022 -0.036559725 -10.743812 0 441000 -10.743812 -10.743812 0.006814153 0.0076399742 0.015146685 -0.0023442005 -10.743812 0 441100 -10.743812 -10.743812 0.00069372264 0.00060576394 0.00046665524 0.0010087487 -10.743812 0 441200 -10.743812 -10.743812 -3.0931763e-05 -0.00021375702 9.1313858e-05 2.9647876e-05 -10.743812 0 441278 -10.743812 -10.743812 3.4393449e-06 9.2879832e-06 2.9082648e-05 -2.8052597e-05 -10.743812 0 Loop time of 3.34445 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7437968943 -10.7438120988 -10.7438120988 Force two-norm initial, final = 0.012126 1.12967e-07 Force max component initial, final = 0.0116737 7.64069e-08 Final line search alpha, max atom move = 1 7.64069e-08 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0266 | 3.0266 | 3.0266 | 0.0 | 90.50 Neigh | 0.021359 | 0.021359 | 0.021359 | 0.0 | 0.64 Comm | 0.076554 | 0.076554 | 0.076554 | 0.0 | 2.29 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.03 Other | | 0.2187 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 441278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441278 -10.742158 -10.742158 2.0751818 -1.4856797 0.81694442 6.8942808 -10.742158 0 441300 -10.742187 -10.742187 -0.7367132 -0.80611911 -0.46823636 -0.93578412 -10.742187 0 441400 -10.74219 -10.74219 0.16839416 0.15916112 0.22220721 0.12381414 -10.74219 0 441500 -10.74219 -10.74219 0.037720946 0.10451811 0.0021823118 0.0064624127 -10.74219 0 441600 -10.742191 -10.742191 -0.077607262 -0.0838941 -0.064476597 -0.084451089 -10.742191 0 441700 -10.742191 -10.742191 -0.0048377835 0.0066061847 -0.012864128 -0.0082554072 -10.742191 0 441800 -10.742191 -10.742191 -0.00019493624 -0.00045890385 -0.00038742617 0.00026152129 -10.742191 0 441900 -10.742191 -10.742191 -3.1238697e-05 -1.3948316e-05 6.8148384e-06 -8.6582615e-05 -10.742191 0 441989 -10.742191 -10.742191 2.1903153e-07 -1.1187679e-05 1.1764832e-05 7.994142e-08 -10.742191 0 Loop time of 4.2104 on 1 procs for 711 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7421584362 -10.7421907832 -10.7421907832 Force two-norm initial, final = 0.0192182 4.96224e-08 Force max component initial, final = 0.0181127 3.091e-08 Final line search alpha, max atom move = 0.5 1.5455e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.509 | 3.509 | 3.509 | 0.0 | 83.34 Neigh | 0.022411 | 0.022411 | 0.022411 | 0.0 | 0.53 Comm | 0.10598 | 0.10598 | 0.10598 | 0.0 | 2.52 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0013573 | 0.0013573 | 0.0013573 | 0.0 | 0.03 Other | | 0.5714 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 441989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441989 -10.738182 -10.738182 5.5622993 -3.0305453 2.0426026 17.674841 -10.738182 0 442000 -10.738314 -10.738314 0.42866851 0.29144817 0.53755779 0.45699957 -10.738314 0 442100 -10.73834 -10.73834 -0.21504854 -0.22219417 -0.29571263 -0.12723881 -10.73834 0 442200 -10.738344 -10.738344 -0.22463281 -0.11845601 -0.205003 -0.35043942 -10.738344 0 442300 -10.738345 -10.738345 -0.11991658 0.10027823 -0.18184412 -0.27818385 -10.738345 0 442400 -10.738347 -10.738347 0.042001352 -0.050879146 -0.025980327 0.20286353 -10.738347 0 442500 -10.738347 -10.738347 -0.026633404 -0.031127934 -0.034294006 -0.014478273 -10.738347 0 442600 -10.738347 -10.738347 -0.0040923818 -8.1114761e-05 0.0008655492 -0.01306158 -10.738347 0 442700 -10.738347 -10.738347 -0.0010516523 -0.010783647 0.002569062 0.0050596276 -10.738347 0 442800 -10.738347 -10.738347 -7.5121228e-05 0.00015778734 -0.00047302486 8.9873831e-05 -10.738347 0 442900 -10.738347 -10.738347 -2.182951e-05 -4.3366434e-05 -1.0769528e-05 -1.1352569e-05 -10.738347 0 442945 -10.738347 -10.738347 -2.9999131e-05 -7.1903345e-05 -6.5129132e-06 -1.1581134e-05 -10.738347 0 Loop time of 5.68276 on 1 procs for 956 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7381824032 -10.7383467859 -10.7383467859 Force two-norm initial, final = 0.0485728 1.92604e-07 Force max component initial, final = 0.046439 1.88984e-07 Final line search alpha, max atom move = 1 1.88984e-07 Iterations, force evaluations = 956 1909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8835 | 4.8835 | 4.8835 | 0.0 | 85.94 Neigh | 0.0031631 | 0.0031631 | 0.0031631 | 0.0 | 0.06 Comm | 0.15578 | 0.15578 | 0.15578 | 0.0 | 2.74 Output | 0.02073 | 0.02073 | 0.02073 | 0.0 | 0.36 Modify | 0.022202 | 0.022202 | 0.022202 | 0.0 | 0.39 Other | | 0.5974 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442945 -10.732651 -10.732651 7.9895888 -4.2191829 2.7666343 25.421315 -10.732651 0 443000 -10.73297 -10.73297 -0.61580139 -0.86851625 -0.86115827 -0.11772965 -10.73297 0 443100 -10.732975 -10.732975 -0.011693675 -0.023809944 -0.040226934 0.028955854 -10.732975 0 443200 -10.732975 -10.732975 -0.05323772 -0.13741452 -0.039554014 0.017255376 -10.732975 0 443300 -10.732975 -10.732975 0.016728018 0.016734861 0.015707375 0.017741818 -10.732975 0 443400 -10.732975 -10.732975 -0.0090283758 -0.01147387 -0.01135209 -0.0042591671 -10.732975 0 443500 -10.732975 -10.732975 -2.880479e-05 -6.0352868e-05 -6.8157334e-05 4.2095832e-05 -10.732975 0 443582 -10.732975 -10.732975 -2.2440733e-07 -1.020256e-06 -1.1376315e-06 1.4846656e-06 -10.732975 0 Loop time of 3.79343 on 1 procs for 637 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7326510751 -10.7329754648 -10.7329754648 Force two-norm initial, final = 0.0697193 7.74509e-09 Force max component initial, final = 0.0668058 3.90129e-09 Final line search alpha, max atom move = 1 3.90129e-09 Iterations, force evaluations = 637 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3245 | 3.3245 | 3.3245 | 0.0 | 87.64 Neigh | 0.048065 | 0.048065 | 0.048065 | 0.0 | 1.27 Comm | 0.063161 | 0.063161 | 0.063161 | 0.0 | 1.67 Output | 0.016527 | 0.016527 | 0.016527 | 0.0 | 0.44 Modify | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 0.03 Other | | 0.3399 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443582 -10.726429 -10.726429 9.3213607 -4.8613532 3.1093266 29.716109 -10.726429 0 443600 -10.726806 -10.726806 -1.5392895 -8.9782205 0.52532261 3.8350293 -10.726806 0 443700 -10.726861 -10.726861 -0.10877148 -0.20739516 -0.1416884 0.022769133 -10.726861 0 443800 -10.726861 -10.726861 -0.013471186 0.0099102488 0.0078127612 -0.058136569 -10.726861 0 443900 -10.726861 -10.726861 0.01913977 0.021380437 0.021733421 0.014305451 -10.726861 0 444000 -10.726861 -10.726861 -0.0014778129 -0.002345573 -0.0011599693 -0.00092789634 -10.726861 0 444001 -10.726861 -10.726861 0.00015029459 -0.0001587973 -0.00021120074 0.00082088182 -10.726861 0 Loop time of 2.54102 on 1 procs for 419 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7264287417 -10.7268614843 -10.7268614843 Force two-norm initial, final = 0.0814173 2.48212e-06 Force max component initial, final = 0.0781158 2.15772e-06 Final line search alpha, max atom move = 1 2.15772e-06 Iterations, force evaluations = 419 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2961 | 2.2961 | 2.2961 | 0.0 | 90.36 Neigh | 0.050198 | 0.050198 | 0.050198 | 0.0 | 1.98 Comm | 0.092806 | 0.092806 | 0.092806 | 0.0 | 3.65 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.03 Other | | 0.1009 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 444001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444001 -10.723284 -10.723284 5.0580215 0.82625916 -1.881305 16.22911 -10.723284 0 444100 -10.723418 -10.723418 0.0075405277 0.0012779403 0.037266948 -0.015923305 -10.723418 0 444200 -10.723418 -10.723418 -0.017671203 -0.015515893 -0.02168716 -0.015810557 -10.723418 0 444300 -10.723418 -10.723418 -0.00016102942 -0.00031420318 0.00023504622 -0.00040393131 -10.723418 0 444400 -10.723418 -10.723418 -0.0003218136 -0.0003166191 -0.00058836928 -6.0452431e-05 -10.723418 0 444500 -10.723418 -10.723418 0.00037812261 0.00067442932 0.00027589824 0.00018404028 -10.723418 0 444600 -10.723418 -10.723418 -1.4211549e-06 -1.4402145e-06 -1.4873112e-06 -1.335939e-06 -10.723418 0 444700 -10.723418 -10.723418 1.4536168e-08 1.2833602e-08 1.982474e-08 1.0950161e-08 -10.723418 0 444800 -10.723418 -10.723418 6.4871107e-10 6.0675908e-10 6.1773052e-10 7.216436e-10 -10.723418 0 444837 -10.723418 -10.723418 2.3202305e-10 1.8811118e-09 -5.0704753e-10 -6.7799513e-10 -10.723418 0 Loop time of 4.95053 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 = -10.7232836346 -10.7234183492 -10.7234183492 Force two-norm initial, final = 0.0440534 5.44983e-12 Force max component initial, final = 0.0426777 4.94779e-12 Final line search alpha, max atom move = 1 4.94779e-12 Iterations, force evaluations = 836 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2116 | 4.2116 | 4.2116 | 0.0 | 85.07 Neigh | 0.025615 | 0.025615 | 0.025615 | 0.0 | 0.52 Comm | 0.16358 | 0.16358 | 0.16358 | 0.0 | 3.30 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.021978 | 0.021978 | 0.021978 | 0.0 | 0.44 Other | | 0.5275 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 444837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444837 -10.71653 -10.71653 10.073949 -4.9395475 2.5571048 32.60429 -10.71653 0 444900 -10.717024 -10.717024 -3.6141267e-05 -2.8821295 2.4797744 0.40224665 -10.717024 0 445000 -10.717031 -10.717031 0.015740031 0.016342182 0.014351759 0.016526151 -10.717031 0 445100 -10.717031 -10.717031 0.00079670072 0.0019026788 -0.00087275899 0.0013601824 -10.717031 0 445200 -10.717031 -10.717031 -0.0010596371 -0.0026791617 -0.00061226756 0.00011251814 -10.717031 0 445300 -10.717031 -10.717031 0.00046565138 0.00072681471 0.00034748631 0.0003226531 -10.717031 0 445400 -10.717031 -10.717031 2.5488338e-05 -1.5221262e-06 5.7384594e-05 2.0602547e-05 -10.717031 0 445476 -10.717031 -10.717031 -1.0861045e-05 -2.5011749e-05 -3.9502914e-07 -7.1763554e-06 -10.717031 0 Loop time of 3.83033 on 1 procs for 639 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.716530129 -10.7170313036 -10.7170313036 Force two-norm initial, final = 0.0889287 6.88569e-08 Force max component initial, final = 0.0857574 6.58237e-08 Final line search alpha, max atom move = 1 6.58237e-08 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8699 | 2.8699 | 2.8699 | 0.0 | 74.93 Neigh | 0.067431 | 0.067431 | 0.067431 | 0.0 | 1.76 Comm | 0.25088 | 0.25088 | 0.25088 | 0.0 | 6.55 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.021637 | 0.021637 | 0.021637 | 0.0 | 0.56 Other | | 0.6203 | | | 16.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 445476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445476 -10.710757 -10.710757 9.1518581 -4.6666174 2.3220891 29.800103 -10.710757 0 445500 -10.711143 -10.711143 0.47012814 0.75950592 0.096802305 0.5540762 -10.711143 0 445600 -10.711184 -10.711184 0.065581658 0.0052527802 -0.22708994 0.41858213 -10.711184 0 445700 -10.711184 -10.711184 -0.11251189 -0.13431047 -0.22012088 0.016895682 -10.711184 0 445800 -10.711184 -10.711184 -0.10177882 -0.083975318 -0.034222652 -0.18713849 -10.711184 0 445900 -10.711185 -10.711185 0.047045123 0.11474929 0.011399088 0.01498699 -10.711185 0 446000 -10.711185 -10.711185 0.011361736 -0.011378948 0.018230568 0.027233587 -10.711185 0 446100 -10.711185 -10.711185 -0.011498589 -0.016868483 -0.0073038811 -0.010323401 -10.711185 0 446200 -10.711185 -10.711185 -0.011035474 -0.023230143 -0.010357874 0.00048159429 -10.711185 0 446300 -10.711185 -10.711185 -0.004334567 0.00042972721 -0.0061631071 -0.007270321 -10.711185 0 446400 -10.711185 -10.711185 -0.0004747389 -0.0012615096 0.00026468471 -0.0004273918 -10.711185 0 446433 -10.711185 -10.711185 0.00043674557 0.0012199586 0.00022474512 -0.00013446706 -10.711185 0 Loop time of 5.68812 on 1 procs for 957 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7107573613 -10.711184609 -10.711184609 Force two-norm initial, final = 0.0813946 3.29797e-06 Force max component initial, final = 0.0784144 3.21174e-06 Final line search alpha, max atom move = 1 3.21174e-06 Iterations, force evaluations = 957 1911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9778 | 4.9778 | 4.9778 | 0.0 | 87.51 Neigh | 0.10602 | 0.10602 | 0.10602 | 0.0 | 1.86 Comm | 0.090596 | 0.090596 | 0.090596 | 0.0 | 1.59 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.01 Modify | 0.001895 | 0.001895 | 0.001895 | 0.0 | 0.03 Other | | 0.5114 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 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 : 446433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446433 -10.70576 -10.70576 7.8357989 -4.4129827 2.037213 25.883166 -10.70576 0 446500 -10.706078 -10.706078 0.31635487 -0.15913448 0.36627284 0.74192624 -10.706078 0 446600 -10.706087 -10.706087 -0.05809585 -0.15323214 0.14508351 -0.16613892 -10.706087 0 446700 -10.70609 -10.70609 0.36283954 0.66943758 0.27166288 0.14741817 -10.70609 0 446800 -10.706092 -10.706092 0.036772621 0.10170247 0.031896678 -0.023281288 -10.706092 0 446900 -10.706092 -10.706092 -0.022238356 -0.0018323811 -0.010978533 -0.053904155 -10.706092 0 447000 -10.706092 -10.706092 0.0051783899 -0.032468624 0.015362153 0.032641641 -10.706092 0 447100 -10.706092 -10.706092 0.017430245 0.037700677 0.007038793 0.0075512645 -10.706092 0 447200 -10.706092 -10.706092 0.0033881449 0.0024363456 0.0017603099 0.0059677793 -10.706092 0 447300 -10.706092 -10.706092 0.00087033317 0.0018008302 0.00078291178 2.7257483e-05 -10.706092 0 447351 -10.706092 -10.706092 -0.00020786908 -0.00035742758 7.0498295e-05 -0.00033667795 -10.706092 0 Loop time of 5.46092 on 1 procs for 918 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7057600926 -10.7060923275 -10.7060923275 Force two-norm initial, final = 0.0708822 1.3679e-06 Force max component initial, final = 0.0681346 9.41299e-07 Final line search alpha, max atom move = 1 9.41299e-07 Iterations, force evaluations = 918 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2795 | 4.2795 | 4.2795 | 0.0 | 78.37 Neigh | 0.068496 | 0.068496 | 0.068496 | 0.0 | 1.25 Comm | 0.18714 | 0.18714 | 0.18714 | 0.0 | 3.43 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.018082 | 0.018082 | 0.018082 | 0.0 | 0.33 Other | | 0.9075 | | | 16.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 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 : 447351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447351 -10.701648 -10.701648 6.8688048 -3.2513264 1.8823118 21.975429 -10.701648 0 447400 -10.701875 -10.701875 -0.32312474 -0.287712 -0.074372534 -0.60728968 -10.701875 0 447500 -10.701881 -10.701881 0.03899285 -0.16967668 0.012204564 0.27445066 -10.701881 0 447600 -10.701883 -10.701883 -0.13839863 -0.12218858 -0.14986361 -0.1431437 -10.701883 0 447700 -10.701883 -10.701883 -0.14721812 -0.11695547 -0.18975986 -0.13493904 -10.701883 0 447800 -10.701884 -10.701884 0.00022000412 0.00092407124 -0.00011778068 -0.0001462782 -10.701884 0 447900 -10.701884 -10.701884 -8.7807857e-05 3.3156121e-05 -0.00027541426 -2.116543e-05 -10.701884 0 447909 -10.701884 -10.701884 -0.0001881312 4.5903054e-05 -0.0004505387 -0.00015975796 -10.701884 0 Loop time of 3.34629 on 1 procs for 558 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7016478474 -10.7018838726 -10.7018838726 Force two-norm initial, final = 0.0599897 1.3195e-06 Force max component initial, final = 0.0578684 1.18674e-06 Final line search alpha, max atom move = 1 1.18674e-06 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8266 | 2.8266 | 2.8266 | 0.0 | 84.47 Neigh | 0.043988 | 0.043988 | 0.043988 | 0.0 | 1.31 Comm | 0.12189 | 0.12189 | 0.12189 | 0.0 | 3.64 Output | 0.020653 | 0.020653 | 0.020653 | 0.0 | 0.62 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.03 Other | | 0.3321 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 447909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447909 -10.69848 -10.69848 5.039259 -2.9823692 0.88386263 17.216284 -10.69848 0 448000 -10.698623 -10.698623 0.01009847 -0.39085676 0.070387057 0.35076511 -10.698623 0 448100 -10.698624 -10.698624 0.17115518 0.13165089 0.17796813 0.20384652 -10.698624 0 448200 -10.698625 -10.698625 0.22740155 0.42360108 0.2396897 0.018913878 -10.698625 0 448300 -10.698625 -10.698625 -0.0093999297 0.014038493 -0.032625097 -0.0096131857 -10.698625 0 448400 -10.698625 -10.698625 -0.011788921 -0.028134758 0.0053681371 -0.012600141 -10.698625 0 448500 -10.698625 -10.698625 -0.00082964989 -0.00065171871 -0.001159365 -0.00067786594 -10.698625 0 448600 -10.698625 -10.698625 -0.0010617693 -0.0005456959 -0.0012511296 -0.0013884824 -10.698625 0 448630 -10.698625 -10.698625 1.071415e-06 -5.2382826e-05 -1.8058276e-07 5.5777654e-05 -10.698625 0 Loop time of 4.28828 on 1 procs for 721 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6984803138 -10.698625134 -10.698625134 Force two-norm initial, final = 0.0470556 4.6729e-07 Force max component initial, final = 0.0453505 1.46925e-07 Final line search alpha, max atom move = 0.5 7.34626e-08 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7511 | 3.7511 | 3.7511 | 0.0 | 87.47 Neigh | 0.02362 | 0.02362 | 0.02362 | 0.0 | 0.55 Comm | 0.11876 | 0.11876 | 0.11876 | 0.0 | 2.77 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0013695 | 0.0013695 | 0.0013695 | 0.0 | 0.03 Other | | 0.3932 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448630 -10.696255 -10.696255 3.8727441 -2.1107692 1.0540335 12.674968 -10.696255 0 448700 -10.696331 -10.696331 0.0044524978 0.40943883 -0.29502167 -0.10105967 -10.696331 0 448800 -10.696332 -10.696332 -0.0099878684 -0.032870998 -0.061539129 0.064446522 -10.696332 0 448900 -10.696332 -10.696332 -0.0044242297 0.0067437915 -0.019044009 -0.00097247198 -10.696332 0 449000 -10.696332 -10.696332 -0.0021780776 -0.0012021273 0.0073438394 -0.012675945 -10.696332 0 449062 -10.696332 -10.696332 -0.00098783213 -0.0012304327 -0.0013072634 -0.00042580036 -10.696332 0 Loop time of 2.57164 on 1 procs for 432 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6962549351 -10.6963322223 -10.6963322223 Force two-norm initial, final = 0.03465 5.00914e-06 Force max component initial, final = 0.0333961 3.44494e-06 Final line search alpha, max atom move = 1 3.44494e-06 Iterations, force evaluations = 432 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3549 | 2.3549 | 2.3549 | 0.0 | 91.57 Neigh | 0.020462 | 0.020462 | 0.020462 | 0.0 | 0.80 Comm | 0.052 | 0.052 | 0.052 | 0.0 | 2.02 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.03 Other | | 0.1433 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449062 -10.694939 -10.694939 2.440494 -1.1237095 0.71620869 7.7289828 -10.694939 0 449100 -10.694968 -10.694968 0.53559162 1.0699406 -0.39596775 0.93280203 -10.694968 0 449200 -10.694969 -10.694969 0.0054010523 0.02190278 0.0031844954 -0.0088841181 -10.694969 0 449300 -10.694969 -10.694969 0.0011038737 0.00034356346 0.0020256681 0.00094238946 -10.694969 0 449400 -10.694969 -10.694969 0.00063582961 0.00035284945 0.0009324013 0.00062223809 -10.694969 0 449454 -10.694969 -10.694969 3.9113939e-08 -7.6779332e-06 4.9381403e-06 2.8571347e-06 -10.694969 0 Loop time of 2.3296 on 1 procs for 392 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6949394486 -10.6949691763 -10.6949691763 Force two-norm initial, final = 0.0210834 3.21696e-07 Force max component initial, final = 0.0203681 8.16149e-08 Final line search alpha, max atom move = 0.5 4.08075e-08 Iterations, force evaluations = 392 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9541 | 1.9541 | 1.9541 | 0.0 | 83.88 Neigh | 0.002111 | 0.002111 | 0.002111 | 0.0 | 0.09 Comm | 0.050403 | 0.050403 | 0.050403 | 0.0 | 2.16 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.021175 | 0.021175 | 0.021175 | 0.0 | 0.91 Other | | 0.3016 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 449454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449454 -10.694519 -10.694519 0.72987057 -0.38652567 0.16670133 2.409436 -10.694519 0 449500 -10.694523 -10.694523 -0.086458165 -0.14531879 -0.076556799 -0.037498909 -10.694523 0 449600 -10.694523 -10.694523 0.0031465406 0.012592993 0.0045420853 -0.0076954566 -10.694523 0 449700 -10.694523 -10.694523 -0.00039478851 0.00014679409 -0.0072484959 0.0059173363 -10.694523 0 449800 -10.694523 -10.694523 9.9952184e-05 -0.0003476627 0.00075242475 -0.0001049055 -10.694523 0 449832 -10.694523 -10.694523 2.0528112e-07 2.8955364e-05 -8.1587786e-06 -2.0180742e-05 -10.694523 0 Loop time of 2.23967 on 1 procs for 378 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6945194513 -10.6945233755 -10.6945233755 Force two-norm initial, final = 0.00662513 1.87474e-07 Force max component initial, final = 0.00635031 7.63179e-08 Final line search alpha, max atom move = 0.5 3.81589e-08 Iterations, force evaluations = 378 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8466 | 1.8466 | 1.8466 | 0.0 | 82.45 Neigh | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.05 Comm | 0.013163 | 0.013163 | 0.013163 | 0.0 | 0.59 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.03 Other | | 0.3779 | | | 16.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449832 -10.694985 -10.694985 -0.74421707 0.35874077 -0.17518002 -2.416212 -10.694985 0 449900 -10.694988 -10.694988 -0.020860284 0.031570118 0.048248966 -0.14239994 -10.694988 0 450000 -10.694989 -10.694989 -0.037973076 -0.062178392 -0.012077702 -0.039663133 -10.694989 0 450100 -10.694989 -10.694989 0.0060580791 -0.010642826 -0.019532222 0.048349286 -10.694989 0 450200 -10.694989 -10.694989 -0.0064787231 -0.0005114038 -0.0073088743 -0.011615891 -10.694989 0 450300 -10.694989 -10.694989 -0.00017691404 0.0002484862 8.0041695e-05 -0.00085927 -10.694989 0 450400 -10.694989 -10.694989 -2.7422433e-05 -1.6266296e-05 8.1504657e-05 -0.00014750566 -10.694989 0 450500 -10.694989 -10.694989 8.0575929e-06 1.7564617e-05 3.9143581e-05 -3.2535419e-05 -10.694989 0 450538 -10.694989 -10.694989 2.3055582e-09 5.8406363e-08 -6.2821045e-08 1.1331356e-08 -10.694989 0 Loop time of 4.19084 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6949847867 -10.6949886403 -10.6949886403 Force two-norm initial, final = 0.00662268 7.03054e-09 Force max component initial, final = 0.0063684 1.55864e-09 Final line search alpha, max atom move = 0.5 7.79322e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5683 | 3.5683 | 3.5683 | 0.0 | 85.14 Neigh | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.02 Comm | 0.085564 | 0.085564 | 0.085564 | 0.0 | 2.04 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0013657 | 0.0013657 | 0.0013657 | 0.0 | 0.03 Other | | 0.5344 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450538 -10.696351 -10.696351 -2.4009339 0.92414182 -0.58845544 -7.5384881 -10.696351 0 450600 -10.696379 -10.696379 -0.020759678 -0.46970805 0.27419254 0.13323647 -10.696379 0 450700 -10.69638 -10.69638 0.0026197253 -0.010136892 -0.00096664239 0.01896271 -10.69638 0 450800 -10.69638 -10.69638 0.00025543035 -0.00015643119 0.00065377545 0.0002689468 -10.69638 0 450894 -10.69638 -10.69638 -1.0378222e-07 4.0679771e-07 -1.8834195e-07 -5.2980242e-07 -10.69638 0 Loop time of 2.11781 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6963505237 -10.6963795982 -10.6963795982 Force two-norm initial, final = 0.020469 5.21558e-08 Force max component initial, final = 0.0198684 1.30312e-08 Final line search alpha, max atom move = 0.5 6.5156e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8082 | 1.8082 | 1.8082 | 0.0 | 85.38 Neigh | 0.002111 | 0.002111 | 0.002111 | 0.0 | 0.10 Comm | 0.11437 | 0.11437 | 0.11437 | 0.0 | 5.40 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.03 Other | | 0.1923 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 450894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450894 -10.698636 -10.698636 -3.6238955 1.8747976 -0.70008189 -12.046402 -10.698636 0 450900 -10.698684 -10.698684 -1.3478551 -1.6691667 -0.86381841 -1.5105802 -10.698684 0 451000 -10.698709 -10.698709 0.027036469 0.0088910543 0.010440954 0.061777398 -10.698709 0 451100 -10.69871 -10.69871 0.049929262 0.045605875 0.055578045 0.048603867 -10.69871 0 451200 -10.69871 -10.69871 0.014560846 0.034073315 0.029947631 -0.020338408 -10.69871 0 451300 -10.69871 -10.69871 0.010086387 0.0074138641 0.014540872 0.0083044237 -10.69871 0 451400 -10.69871 -10.69871 -0.0081648476 -0.0016536045 -0.0099693097 -0.012871629 -10.69871 0 451500 -10.69871 -10.69871 0.00048142858 -0.0012369514 0.00062199603 0.0020592411 -10.69871 0 451600 -10.69871 -10.69871 0.00082532741 0.00080077471 0.00077335072 0.00090185682 -10.69871 0 451700 -10.69871 -10.69871 -1.4098447e-05 4.188089e-06 4.8431538e-05 -9.4914969e-05 -10.69871 0 451783 -10.69871 -10.69871 -3.6346311e-05 -2.7029183e-05 -3.0341835e-05 -5.1667913e-05 -10.69871 0 Loop time of 5.3245 on 1 procs for 889 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6986355211 -10.6987096496 -10.6987096496 Force two-norm initial, final = 0.032809 1.81758e-07 Force max component initial, final = 0.0317457 1.3616e-07 Final line search alpha, max atom move = 1 1.3616e-07 Iterations, force evaluations = 889 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7572 | 4.7572 | 4.7572 | 0.0 | 89.35 Neigh | 0.0042059 | 0.0042059 | 0.0042059 | 0.0 | 0.08 Comm | 0.14104 | 0.14104 | 0.14104 | 0.0 | 2.65 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Modify | 0.0017178 | 0.0017178 | 0.0017178 | 0.0 | 0.03 Other | | 0.42 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 451783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451783 -10.701855 -10.701855 -4.7054373 2.6938947 -0.79045593 -16.019751 -10.701855 0 451800 -10.70197 -10.70197 -0.32609901 0.015923608 0.57911717 -1.5733378 -10.70197 0 451900 -10.70199 -10.70199 0.024116219 -0.023143408 -0.15659391 0.25208597 -10.70199 0 452000 -10.701991 -10.701991 0.11657547 0.16907264 0.07873813 0.10191565 -10.701991 0 452100 -10.701991 -10.701991 0.090021664 0.084376733 0.10378037 0.081907885 -10.701991 0 452200 -10.701992 -10.701992 0.016276908 0.016177464 0.0078504766 0.024802783 -10.701992 0 452300 -10.701992 -10.701992 0.0001973594 -0.00014943975 0.00049757353 0.00024394441 -10.701992 0 452356 -10.701992 -10.701992 5.2495896e-06 -2.5622085e-05 6.6857745e-05 -2.5486891e-05 -10.701992 0 Loop time of 3.43465 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7018549838 -10.7019919241 -10.7019919241 Force two-norm initial, final = 0.0437344 2.11401e-07 Force max component initial, final = 0.0422088 1.76119e-07 Final line search alpha, max atom move = 1 1.76119e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0184 | 3.0184 | 3.0184 | 0.0 | 87.88 Neigh | 0.0043032 | 0.0043032 | 0.0043032 | 0.0 | 0.13 Comm | 0.15472 | 0.15472 | 0.15472 | 0.0 | 4.50 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.03 Other | | 0.256 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 452356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452356 -10.705979 -10.705979 -6.4807889 2.622305 -1.7185697 -20.346102 -10.705979 0 452400 -10.706189 -10.706189 -0.64947208 -0.26932882 -0.093496129 -1.5855913 -10.706189 0 452500 -10.706198 -10.706198 -0.35840972 0.084047544 -0.11892605 -1.0403506 -10.706198 0 452600 -10.706201 -10.706201 0.17041672 0.26370529 0.34882995 -0.10128509 -10.706201 0 452700 -10.706202 -10.706202 0.1030365 -0.033575689 -0.011613213 0.35429842 -10.706202 0 452800 -10.706203 -10.706203 -0.021917064 0.012046172 -0.083232066 0.0054347015 -10.706203 0 452900 -10.706203 -10.706203 -0.010876453 -0.019217193 -0.003260911 -0.010151256 -10.706203 0 453000 -10.706203 -10.706203 -0.001551306 -0.0014629399 -0.001406275 -0.001784703 -10.706203 0 453100 -10.706203 -10.706203 0.00069140808 -0.00052737377 0.0019794325 0.00062216552 -10.706203 0 453200 -10.706203 -10.706203 0.00040748905 -0.00033747112 0.00040084857 0.0011590897 -10.706203 0 453299 -10.706203 -10.706203 2.4221805e-05 1.6099789e-05 4.5868972e-06 5.1978728e-05 -10.706203 0 Loop time of 5.66249 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7059787188 -10.7062026658 -10.7062026658 Force two-norm initial, final = 0.0553652 1.44818e-07 Force max component initial, final = 0.053595 1.36921e-07 Final line search alpha, max atom move = 1 1.36921e-07 Iterations, force evaluations = 943 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7632 | 4.7632 | 4.7632 | 0.0 | 84.12 Neigh | 0.027971 | 0.027971 | 0.027971 | 0.0 | 0.49 Comm | 0.20009 | 0.20009 | 0.20009 | 0.0 | 3.53 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0018554 | 0.0018554 | 0.0018554 | 0.0 | 0.03 Other | | 0.6691 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453299 -10.71098 -10.71098 -7.415284 3.4213114 -1.8176379 -23.849526 -10.71098 0 453300 -10.710993 -10.710993 3.4825341 5.999576 4.0348541 0.41317229 -10.710993 0 453400 -10.711289 -10.711289 -0.25335334 -0.57274944 -0.28584844 0.09853785 -10.711289 0 453500 -10.711292 -10.711292 0.09235665 0.11877049 0.071749763 0.086549697 -10.711292 0 453600 -10.711292 -10.711292 -0.070090177 -0.079763393 0.0016236501 -0.13213079 -10.711292 0 453700 -10.711292 -10.711292 0.0076874756 0.0019440119 0.0057241034 0.015394312 -10.711292 0 453800 -10.711292 -10.711292 -0.0006360887 -0.0024120889 -0.0045537635 0.0050575863 -10.711292 0 453900 -10.711292 -10.711292 -0.0039095648 -0.005692566 -0.0046630788 -0.0013730497 -10.711292 0 454000 -10.711292 -10.711292 -0.00040129245 -0.000193115 -0.00036569974 -0.00064506262 -10.711292 0 454008 -10.711292 -10.711292 2.9414023e-07 9.0162443e-06 1.134766e-05 -1.9481484e-05 -10.711292 0 Loop time of 4.31286 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7109799865 -10.711292173 -10.711292173 Force two-norm initial, final = 0.0649804 2.0684e-07 Force max component initial, final = 0.0628037 5.27723e-08 Final line search alpha, max atom move = 0.5 2.63861e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7111 | 3.7111 | 3.7111 | 0.0 | 86.05 Neigh | 0.051506 | 0.051506 | 0.051506 | 0.0 | 1.19 Comm | 0.18043 | 0.18043 | 0.18043 | 0.0 | 4.18 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.001394 | 0.001394 | 0.001394 | 0.0 | 0.03 Other | | 0.3681 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 454008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454008 -10.716734 -10.716734 -8.3078144 3.795441 -2.0341714 -26.684713 -10.716734 0 454100 -10.71713 -10.71713 0.018717318 0.011943016 -0.055346157 0.099555096 -10.71713 0 454200 -10.717131 -10.717131 0.014893194 0.10652237 0.018441695 -0.080284486 -10.717131 0 454300 -10.717131 -10.717131 -0.0034012099 -0.0067035427 -0.0038724962 0.00037240934 -10.717131 0 454373 -10.717131 -10.717131 2.5438558e-06 -5.5968038e-05 5.3505617e-05 1.0093988e-05 -10.717131 0 Loop time of 2.24106 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7167344523 -10.7171308934 -10.7171308934 Force two-norm initial, final = 0.072697 3.92926e-07 Force max component initial, final = 0.0702443 1.47255e-07 Final line search alpha, max atom move = 0.5 7.36277e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8345 | 1.8345 | 1.8345 | 0.0 | 81.86 Neigh | 0.052423 | 0.052423 | 0.052423 | 0.0 | 2.34 Comm | 0.13178 | 0.13178 | 0.13178 | 0.0 | 5.88 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.03 Other | | 0.2216 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 454373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454373 -10.723045 -10.723045 -8.661041 4.422001 -2.1464968 -28.258627 -10.723045 0 454400 -10.723432 -10.723432 -1.2640459 -5.2232185 0.35313632 1.0779445 -10.723432 0 454500 -10.723495 -10.723495 -0.048963242 -0.0686506 -0.065800066 -0.012439061 -10.723495 0 454600 -10.723496 -10.723496 -0.0077085318 -0.017383005 -0.10296121 0.097218624 -10.723496 0 454700 -10.723496 -10.723496 0.013658531 -0.011676124 0.065687239 -0.013035523 -10.723496 0 454800 -10.723496 -10.723496 -0.0014762485 -0.00053615503 0.0033923756 -0.007284966 -10.723496 0 454900 -10.723496 -10.723496 -0.00079962199 -0.0022701215 -0.0025267668 0.0023980224 -10.723496 0 454981 -10.723496 -10.723496 -6.5601903e-05 -5.4004417e-05 -1.9642502e-05 -0.00012315879 -10.723496 0 Loop time of 3.68176 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7230451584 -10.7234958406 -10.7234958406 Force two-norm initial, final = 0.0771424 4.49965e-07 Force max component initial, final = 0.074358 3.24093e-07 Final line search alpha, max atom move = 1 3.24093e-07 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0403 | 3.0403 | 3.0403 | 0.0 | 82.58 Neigh | 0.089234 | 0.089234 | 0.089234 | 0.0 | 2.42 Comm | 0.063042 | 0.063042 | 0.063042 | 0.0 | 1.71 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.021515 | 0.021515 | 0.021515 | 0.0 | 0.58 Other | | 0.4675 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454981 -10.729527 -10.729527 -8.8700083 3.7751915 -2.1119505 -28.273266 -10.729527 0 455000 -10.72992 -10.72992 -2.1008576 -3.0412653 -1.0761678 -2.1851396 -10.72992 0 455100 -10.729977 -10.729977 0.34738841 0.25419111 0.71634946 0.071624657 -10.729977 0 455200 -10.729982 -10.729982 -0.15120276 -0.40397135 0.020632696 -0.070269633 -10.729982 0 455300 -10.729983 -10.729983 -0.080824646 -0.097058132 -0.1389067 -0.0065091103 -10.729983 0 455400 -10.729983 -10.729983 0.058825385 0.038911279 0.084608142 0.052956734 -10.729983 0 455500 -10.729983 -10.729983 -0.00014489029 -0.0036501949 -0.0042837479 0.0074992719 -10.729983 0 455600 -10.729983 -10.729983 -0.00078159569 8.6806116e-05 -0.0003750101 -0.0020565831 -10.729983 0 455687 -10.729983 -10.729983 -2.7177725e-08 2.1992014e-07 -5.8613637e-07 2.8468305e-07 -10.729983 0 Loop time of 4.29467 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7295269438 -10.7299828298 -10.7299828298 Force two-norm initial, final = 0.0769467 7.17621e-08 Force max component initial, final = 0.0743666 1.68213e-08 Final line search alpha, max atom move = 0.5 8.41064e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7156 | 3.7156 | 3.7156 | 0.0 | 86.52 Neigh | 0.052618 | 0.052618 | 0.052618 | 0.0 | 1.23 Comm | 0.12772 | 0.12772 | 0.12772 | 0.0 | 2.97 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0013709 | 0.0013709 | 0.0013709 | 0.0 | 0.03 Other | | 0.3971 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 455687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455687 -10.735601 -10.735601 -8.1145215 3.2776821 -1.8351147 -25.786132 -10.735601 0 455700 -10.73591 -10.73591 0.51488532 1.5488405 -0.44305694 0.43887239 -10.73591 0 455800 -10.735983 -10.735983 -0.04873374 -0.044360214 -0.011524079 -0.090316928 -10.735983 0 455900 -10.735983 -10.735983 0.021928146 0.011581584 0.023318749 0.030884105 -10.735983 0 456000 -10.735983 -10.735983 0.020137454 0.024840258 0.03005984 0.0055122635 -10.735983 0 456100 -10.735983 -10.735983 -0.0036665669 -0.0049047741 -0.0036664216 -0.0024285051 -10.735983 0 456191 -10.735983 -10.735983 8.465051e-05 -3.4338954e-05 0.00027593601 1.2354476e-05 -10.735983 0 Loop time of 3.08271 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 = -10.7356014746 -10.7359833924 -10.7359833924 Force two-norm initial, final = 0.0701202 8.58275e-07 Force max component initial, final = 0.0677979 7.25306e-07 Final line search alpha, max atom move = 1 7.25306e-07 Iterations, force evaluations = 504 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5341 | 2.5341 | 2.5341 | 0.0 | 82.21 Neigh | 0.026872 | 0.026872 | 0.026872 | 0.0 | 0.87 Comm | 0.16151 | 0.16151 | 0.16151 | 0.0 | 5.24 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.03 Other | | 0.359 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 456191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456191 -10.740498 -10.740498 -6.4197272 2.319903 -1.2532782 -20.325806 -10.740498 0 456200 -10.74066 -10.74066 -0.89421932 -0.093692269 1.1627376 -3.7517032 -10.74066 0 456300 -10.740736 -10.740736 -0.010803368 0.0071143737 -0.049298071 0.0097735943 -10.740736 0 456400 -10.740736 -10.740736 -0.0063010155 -0.0080841085 -0.0001751387 -0.010643799 -10.740736 0 456500 -10.740736 -10.740736 -0.0013420755 -0.010277308 8.2922735e-05 0.0061681587 -10.740736 0 456600 -10.740736 -10.740736 6.9868948e-05 3.2486157e-05 -0.00022981358 0.00040693427 -10.740736 0 456700 -10.740736 -10.740736 8.5465035e-06 -2.4139114e-05 3.5352996e-05 1.4425629e-05 -10.740736 0 456703 -10.740736 -10.740736 6.7962623e-06 8.9195032e-06 4.8294131e-06 6.6398707e-06 -10.740736 0 Loop time of 3.13773 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7404977962 -10.7407364419 -10.7407364419 Force two-norm initial, final = 0.0551794 3.398e-08 Force max component initial, final = 0.053423 2.34341e-08 Final line search alpha, max atom move = 1 2.34341e-08 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7499 | 2.7499 | 2.7499 | 0.0 | 87.64 Neigh | 0.072938 | 0.072938 | 0.072938 | 0.0 | 2.32 Comm | 0.059733 | 0.059733 | 0.059733 | 0.0 | 1.90 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.03 Other | | 0.254 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 456703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456703 -10.743399 -10.743399 -3.954962 0.84786983 -0.54945318 -12.163303 -10.743399 0 456800 -10.743483 -10.743483 -0.23906481 -0.14714471 -0.31886491 -0.25118481 -10.743483 0 456900 -10.743484 -10.743484 0.023220307 -0.10421393 0.012284869 0.16158998 -10.743484 0 457000 -10.743484 -10.743484 -0.094452108 -0.11232657 -0.12088487 -0.05014488 -10.743484 0 457100 -10.743484 -10.743484 -0.060119536 -0.039569879 -0.068653477 -0.07213525 -10.743484 0 457200 -10.743484 -10.743484 -0.028421171 0.01194828 -0.050217283 -0.046994511 -10.743484 0 457300 -10.743484 -10.743484 -0.0077405338 -0.0037987624 -0.010884233 -0.0085386058 -10.743484 0 457400 -10.743484 -10.743484 -0.0016514984 0.0028829711 0.00099331798 -0.0088307841 -10.743484 0 457500 -10.743484 -10.743484 -0.0047700235 -0.0033620661 -0.0035609811 -0.0073870233 -10.743484 0 457600 -10.743484 -10.743484 0.00029570976 0.00035631588 0.00049256083 3.8252556e-05 -10.743484 0 457676 -10.743484 -10.743484 0.00033736952 0.00031465538 0.00042429586 0.00027315732 -10.743484 0 Loop time of 5.89326 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7433989833 -10.7434842675 -10.7434842675 Force two-norm initial, final = 0.0328726 1.56448e-06 Force max component initial, final = 0.0319609 1.11476e-06 Final line search alpha, max atom move = 1 1.11476e-06 Iterations, force evaluations = 973 1945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1045 | 5.1045 | 5.1045 | 0.0 | 86.62 Neigh | 0.025676 | 0.025676 | 0.025676 | 0.0 | 0.44 Comm | 0.15304 | 0.15304 | 0.15304 | 0.0 | 2.60 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Modify | 0.0019119 | 0.0019119 | 0.0019119 | 0.0 | 0.03 Other | | 0.6079 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 457676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457676 -10.743728 -10.743728 -0.57250146 -0.85867306 0.56320293 -1.4220343 -10.743728 0 457700 -10.743734 -10.743734 -0.011049738 0.041145818 0.027915413 -0.10221045 -10.743734 0 457800 -10.743735 -10.743735 -0.02201795 -0.08086442 -0.048469035 0.063279607 -10.743735 0 457900 -10.743735 -10.743735 0.052248141 0.15320786 0.092551503 -0.089014942 -10.743735 0 458000 -10.743735 -10.743735 -0.010683242 0.00500966 -0.022560269 -0.014499116 -10.743735 0 458100 -10.743735 -10.743735 0.010282678 -0.0024895903 0.02751501 0.0058226152 -10.743735 0 458200 -10.743735 -10.743735 0.0039258245 0.0074135042 0.00322197 0.0011419994 -10.743735 0 458300 -10.743735 -10.743735 0.00029714976 0.0009781285 -1.7337317e-05 -6.9341918e-05 -10.743735 0 458400 -10.743735 -10.743735 0.00022739259 0.00054450548 0.00017543873 -3.776644e-05 -10.743735 0 458500 -10.743735 -10.743735 7.3322979e-06 9.2361284e-06 1.8221529e-05 -5.4607641e-06 -10.743735 0 458600 -10.743735 -10.743735 8.5992799e-09 -4.5706996e-09 1.0967431e-08 1.9401108e-08 -10.743735 0 458696 -10.743735 -10.743735 1.4864622e-10 1.9567206e-10 -3.558994e-12 2.538256e-10 -10.743735 0 Loop time of 6.12219 on 1 procs for 1020 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7437278402 -10.7437351017 -10.7437351017 Force two-norm initial, final = 0.00505786 9.95506e-13 Force max component initial, final = 0.00373603 6.66863e-13 Final line search alpha, max atom move = 1 6.66863e-13 Iterations, force evaluations = 1020 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2309 | 5.2309 | 5.2309 | 0.0 | 85.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26045 | 0.26045 | 0.26045 | 0.0 | 4.25 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.01 Modify | 0.034544 | 0.034544 | 0.034544 | 0.0 | 0.56 Other | | 0.596 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458696 -10.741421 -10.741421 3.1762779 -2.5190644 1.8879384 10.15996 -10.741421 0 458700 -10.741433 -10.741433 -8.4170761 -11.542362 -14.555491 0.84662444 -10.741433 0 458800 -10.741481 -10.741481 -0.031673849 0.030791161 -0.077088553 -0.048724154 -10.741481 0 458900 -10.741481 -10.741481 -0.00028410577 -0.0096791629 0.013235199 -0.004408353 -10.741481 0 459000 -10.741481 -10.741481 -0.012722741 0.0090188479 -0.0087064367 -0.038480634 -10.741481 0 459100 -10.741481 -10.741481 0.0014490569 0.0019221795 0.0026063716 -0.00018138033 -10.741481 0 459159 -10.741481 -10.741481 7.5975523e-06 1.7760096e-06 3.1483349e-06 1.7868313e-05 -10.741481 0 Loop time of 2.79881 on 1 procs for 463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7414214054 -10.7414808138 -10.7414808138 Force two-norm initial, final = 0.0286345 9.35652e-08 Force max component initial, final = 0.0266922 4.69414e-08 Final line search alpha, max atom move = 1 4.69414e-08 Iterations, force evaluations = 463 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5656 | 2.5656 | 2.5656 | 0.0 | 91.67 Neigh | 0.024786 | 0.024786 | 0.024786 | 0.0 | 0.89 Comm | 0.036712 | 0.036712 | 0.036712 | 0.0 | 1.31 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.03 Other | | 0.1707 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 459159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459159 -10.737001 -10.737001 6.2182565 -3.949759 2.8048742 19.799654 -10.737001 0 459200 -10.737197 -10.737197 1.4482438 1.4621951 0.73568029 2.146856 -10.737197 0 459300 -10.737204 -10.737204 0.026213762 0.12361552 0.31979118 -0.36476542 -10.737204 0 459400 -10.737204 -10.737204 0.1132932 0.13745945 0.1876404 0.014779754 -10.737204 0 459500 -10.737205 -10.737205 -0.018815602 -0.025886447 -0.096689147 0.06612879 -10.737205 0 459600 -10.737205 -10.737205 -0.0025838546 0.023493665 -0.052621527 0.021376298 -10.737205 0 459700 -10.737205 -10.737205 -0.00060595805 -0.00035727983 6.2779152e-05 -0.0015233735 -10.737205 0 459800 -10.737205 -10.737205 1.1791902e-05 -0.00011924467 0.0002160705 -6.1450124e-05 -10.737205 0 459870 -10.737205 -10.737205 -1.4684255e-07 7.9944669e-06 -6.9038038e-06 -1.5311907e-06 -10.737205 0 Loop time of 4.26354 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7370013892 -10.7372047308 -10.7372047308 Force two-norm initial, final = 0.0548247 3.83056e-08 Force max component initial, final = 0.0520236 2.10136e-08 Final line search alpha, max atom move = 0.5 1.05068e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5879 | 3.5879 | 3.5879 | 0.0 | 84.15 Neigh | 0.0043097 | 0.0043097 | 0.0043097 | 0.0 | 0.10 Comm | 0.20799 | 0.20799 | 0.20799 | 0.0 | 4.88 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0013595 | 0.0013595 | 0.0013595 | 0.0 | 0.03 Other | | 0.4618 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3278 ave 3278 max 3278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 459870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459870 -10.731316 -10.731316 8.2818973 -4.8695767 3.3469744 26.368294 -10.731316 0 459900 -10.731642 -10.731642 -0.13705919 -0.026464505 -0.24461575 -0.14009733 -10.731642 0 460000 -10.731663 -10.731663 0.058227103 0.026253963 0.01985016 0.12857719 -10.731663 0 460100 -10.731663 -10.731663 -0.0060766852 0.018460115 0.02266656 -0.059356731 -10.731663 0 460200 -10.731663 -10.731663 -0.011011453 -0.024094298 -0.026331959 0.017391899 -10.731663 0 460300 -10.731663 -10.731663 0.019815178 0.029997352 -0.0019954353 0.031443618 -10.731663 0 460400 -10.731663 -10.731663 0.0019402002 -0.015399823 0.017252078 0.0039683452 -10.731663 0 460500 -10.731663 -10.731663 -0.0048373711 0.0082196972 -0.0033094732 -0.019422337 -10.731663 0 460600 -10.731663 -10.731663 0.0022733902 0.002591294 0.003004745 0.0012241316 -10.731663 0 460700 -10.731663 -10.731663 -0.0031615493 -0.0040371421 -0.0003008768 -0.0051466291 -10.731663 0 460800 -10.731663 -10.731663 0.0012677405 -0.00022387645 0.0025369413 0.0014901566 -10.731663 0 460900 -10.731663 -10.731663 -2.2220112e-05 -6.9107537e-05 -1.6729624e-05 1.9176826e-05 -10.731663 0 460927 -10.731663 -10.731663 2.3479379e-08 -1.435009e-06 1.5229874e-06 -1.7540248e-08 -10.731663 0 Loop time of 6.37936 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.731316458 -10.7316631 -10.7316631 Force two-norm initial, final = 0.0726696 7.33622e-08 Force max component initial, final = 0.0692987 1.51014e-08 Final line search alpha, max atom move = 0.5 7.55071e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5405 | 5.5405 | 5.5405 | 0.0 | 86.85 Neigh | 0.064569 | 0.064569 | 0.064569 | 0.0 | 1.01 Comm | 0.24515 | 0.24515 | 0.24515 | 0.0 | 3.84 Output | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.01 Modify | 0.0020688 | 0.0020688 | 0.0020688 | 0.0 | 0.03 Other | | 0.5266 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 460927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460927 -10.725199 -10.725199 9.3408595 -5.3230614 3.5674622 29.778178 -10.725199 0 461000 -10.725621 -10.725621 -0.34231746 -0.24330761 -0.23245132 -0.55119344 -10.725621 0 461100 -10.725626 -10.725626 -0.018212297 -0.19842749 -0.015312289 0.15910289 -10.725626 0 461200 -10.725627 -10.725627 -0.0017059754 -0.0031726493 0.025836844 -0.027782121 -10.725627 0 461300 -10.725627 -10.725627 -0.0010143711 -0.0011326315 0.0038912767 -0.0058017585 -10.725627 0 461400 -10.725627 -10.725627 -0.0071291406 -0.0088380085 -0.024086063 0.01153665 -10.725627 0 461500 -10.725627 -10.725627 0.0019373494 0.002685608 0.0027206909 0.00040574942 -10.725627 0 461600 -10.725627 -10.725627 -0.0018588179 -0.0023181036 -0.0011269504 -0.0021313996 -10.725627 0 461700 -10.725627 -10.725627 5.2423653e-05 4.2765846e-05 7.8102918e-05 3.6402194e-05 -10.725627 0 461800 -10.725627 -10.725627 2.8130591e-07 5.7305922e-07 1.3513203e-07 1.3572649e-07 -10.725627 0 461805 -10.725627 -10.725627 4.4322341e-08 -8.0741349e-08 1.5376049e-07 5.9947881e-08 -10.725627 0 Loop time of 5.30168 on 1 procs for 878 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7251994781 -10.7256266476 -10.7256266476 Force two-norm initial, final = 0.0818756 5.74549e-10 Force max component initial, final = 0.0782848 4.04337e-10 Final line search alpha, max atom move = 0.5 2.02168e-10 Iterations, force evaluations = 878 1753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5588 | 4.5588 | 4.5588 | 0.0 | 85.99 Neigh | 0.070826 | 0.070826 | 0.070826 | 0.0 | 1.34 Comm | 0.18209 | 0.18209 | 0.18209 | 0.0 | 3.43 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.022256 | 0.022256 | 0.022256 | 0.0 | 0.42 Other | | 0.4674 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 18 Dangerous builds = 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 : 461805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461805 -10.719291 -10.719291 9.1209392 -5.5116371 3.3977193 29.476735 -10.719291 0 461900 -10.719692 -10.719692 0.5538219 1.0927285 0.07285349 0.49588365 -10.719692 0 462000 -10.719706 -10.719706 -0.2672326 -0.78830996 0.009771265 -0.023159106 -10.719706 0 462100 -10.71971 -10.71971 -0.22693303 -0.21688235 0.18021755 -0.6441343 -10.71971 0 462200 -10.719712 -10.719712 0.036437249 0.045992819 0.049177579 0.014141349 -10.719712 0 462300 -10.719713 -10.719713 -0.0044352084 0.0043384638 -0.056897226 0.039253137 -10.719713 0 462400 -10.719713 -10.719713 0.0022438619 0.0014207537 0.0041433891 0.0011674428 -10.719713 0 462431 -10.719713 -10.719713 -1.9063906e-06 5.0644056e-05 0.00013432049 -0.00019068372 -10.719713 0 Loop time of 3.79225 on 1 procs for 626 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7192908222 -10.7197125752 -10.7197125752 Force two-norm initial, final = 0.0811447 8.42056e-07 Force max component initial, final = 0.0775205 5.01447e-07 Final line search alpha, max atom move = 1 5.01447e-07 Iterations, force evaluations = 626 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0006 | 3.0006 | 3.0006 | 0.0 | 79.12 Neigh | 0.045245 | 0.045245 | 0.045245 | 0.0 | 1.19 Comm | 0.21386 | 0.21386 | 0.21386 | 0.0 | 5.64 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.037992 | 0.037992 | 0.037992 | 0.0 | 1.00 Other | | 0.4944 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 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 : 462431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462431 -10.713951 -10.713951 8.3421866 -4.9952334 2.9770418 27.044751 -10.713951 0 462500 -10.714302 -10.714302 -0.20513247 -0.24425096 -0.18462354 -0.18652291 -10.714302 0 462600 -10.714306 -10.714306 -0.077683402 0.051003829 -0.11001228 -0.17404176 -10.714306 0 462700 -10.714307 -10.714307 0.080166397 0.1254993 0.1156666 -0.00066671656 -10.714307 0 462800 -10.714307 -10.714307 0.0056996161 0.001112027 0.061624408 -0.045637586 -10.714307 0 462900 -10.714307 -10.714307 0.0017869631 0.0024757493 -0.0010876379 0.0039727778 -10.714307 0 462975 -10.714307 -10.714307 0.0007734702 0.001852846 0.00042892071 3.8643918e-05 -10.714307 0 Loop time of 3.30367 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7139507859 -10.714306848 -10.714306848 Force two-norm initial, final = 0.0744099 5.22071e-06 Force max component initial, final = 0.0711515 4.87685e-06 Final line search alpha, max atom move = 1 4.87685e-06 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6736 | 2.6736 | 2.6736 | 0.0 | 80.93 Neigh | 0.0095625 | 0.0095625 | 0.0095625 | 0.0 | 0.29 Comm | 0.17889 | 0.17889 | 0.17889 | 0.0 | 5.41 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.03 Other | | 0.4404 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 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 : 462975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462975 -10.709376 -10.709376 7.4434642 -4.0388794 2.7162627 23.653009 -10.709376 0 463000 -10.709627 -10.709627 -0.30290052 -0.44765704 -0.1632482 -0.29779631 -10.709627 0 463100 -10.709649 -10.709649 0.034317731 -0.06503409 -0.0071480164 0.1751353 -10.709649 0 463200 -10.70965 -10.70965 0.032536529 0.0946633 0.053248024 -0.050301736 -10.70965 0 463300 -10.70965 -10.70965 -0.041964747 -0.05170076 -0.054271057 -0.019922423 -10.70965 0 463400 -10.70965 -10.70965 -0.0027945312 -0.0035532078 -0.0012567437 -0.0035736421 -10.70965 0 463500 -10.70965 -10.70965 2.3396257e-05 0.00041226261 9.5798014e-05 -0.00043787186 -10.70965 0 463600 -10.70965 -10.70965 2.9033287e-07 1.6470724e-07 2.230532e-07 4.8323816e-07 -10.70965 0 463681 -10.70965 -10.70965 5.9556481e-10 -1.8078912e-08 2.0599202e-08 -7.3359582e-10 -10.70965 0 Loop time of 4.2435 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7093764771 -10.7096496585 -10.7096496585 Force two-norm initial, final = 0.0649632 2.24993e-10 Force max component initial, final = 0.06225 5.42275e-11 Final line search alpha, max atom move = 0.5 2.71138e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5616 | 3.5616 | 3.5616 | 0.0 | 83.93 Neigh | 0.026849 | 0.026849 | 0.026849 | 0.0 | 0.63 Comm | 0.10638 | 0.10638 | 0.10638 | 0.0 | 2.51 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0217 | 0.0217 | 0.0217 | 0.0 | 0.51 Other | | 0.5267 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 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 : 463681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463681 -10.705684 -10.705684 5.9832097 -3.5693367 1.9778205 19.541145 -10.705684 0 463700 -10.705853 -10.705853 0.025349669 -0.93707635 0.74935084 0.26377452 -10.705853 0 463800 -10.705871 -10.705871 0.053593523 0.054470198 0.036329575 0.069980797 -10.705871 0 463900 -10.705871 -10.705871 0.0004653911 0.0069968503 0.0015888164 -0.0071894934 -10.705871 0 464000 -10.705871 -10.705871 -0.002274448 -0.0028936378 -0.00082422131 -0.0031054848 -10.705871 0 464046 -10.705871 -10.705871 1.028999e-07 -3.887086e-06 -2.5201236e-06 6.7159093e-06 -10.705871 0 Loop time of 2.19215 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.705683601 -10.7058710636 -10.7058710636 Force two-norm initial, final = 0.0536768 1.71419e-07 Force max component initial, final = 0.051445 3.38795e-08 Final line search alpha, max atom move = 0.5 1.69398e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8629 | 1.8629 | 1.8629 | 0.0 | 84.98 Neigh | 0.004333 | 0.004333 | 0.004333 | 0.0 | 0.20 Comm | 0.06991 | 0.06991 | 0.06991 | 0.0 | 3.19 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.03 Other | | 0.2543 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 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 : 464046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464046 -10.702934 -10.702934 4.6726113 -2.7406484 1.6595509 15.098931 -10.702934 0 464100 -10.703041 -10.703041 0.14165586 0.26415493 0.47273943 -0.31192679 -10.703041 0 464200 -10.703045 -10.703045 -0.019363009 0.0072256593 -0.0046140269 -0.060700658 -10.703045 0 464300 -10.703045 -10.703045 -0.016916998 -0.021535886 -0.042764425 0.013549316 -10.703045 0 464400 -10.703045 -10.703045 -0.00015739722 -2.0287239e-05 -0.00038134048 -7.0563932e-05 -10.703045 0 464500 -10.703045 -10.703045 0.0062279725 0.0084245756 0.007111653 0.0031476888 -10.703045 0 464582 -10.703045 -10.703045 0.00023323073 0.00014080899 9.4504256e-05 0.00046437894 -10.703045 0 Loop time of 3.18646 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7029338584 -10.703044807 -10.703044807 Force two-norm initial, final = 0.0414757 1.30383e-06 Force max component initial, final = 0.0397611 1.22287e-06 Final line search alpha, max atom move = 1 1.22287e-06 Iterations, force evaluations = 536 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7311 | 2.7311 | 2.7311 | 0.0 | 85.71 Neigh | 0.024795 | 0.024795 | 0.024795 | 0.0 | 0.78 Comm | 0.10028 | 0.10028 | 0.10028 | 0.0 | 3.15 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.03 Other | | 0.3291 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 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 : 464582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464582 -10.701131 -10.701131 3.0157421 -1.7823754 0.77720151 10.0524 -10.701131 0 464600 -10.701174 -10.701174 -0.23438406 -0.053785127 -0.20790883 -0.44145823 -10.701174 0 464700 -10.70118 -10.70118 0.046673803 0.051917032 0.00029560274 0.087808773 -10.70118 0 464800 -10.70118 -10.70118 -0.0082779793 0.032483499 -0.055421059 -0.0018963778 -10.70118 0 464900 -10.70118 -10.70118 -0.011964335 -0.017035684 -0.0075503803 -0.01130694 -10.70118 0 465000 -10.70118 -10.70118 0.00072445226 0.00043513184 0.00033016501 0.0014080599 -10.70118 0 465100 -10.70118 -10.70118 1.8206623e-05 4.5328347e-06 2.5112623e-05 2.4974411e-05 -10.70118 0 465200 -10.70118 -10.70118 2.8065937e-06 4.8352599e-06 -1.2348833e-07 3.7080094e-06 -10.70118 0 465300 -10.70118 -10.70118 8.1202225e-09 -1.484851e-08 -4.3850156e-08 8.3059334e-08 -10.70118 0 465400 -10.70118 -10.70118 6.5177442e-10 -1.1424182e-09 7.4766895e-11 3.0229746e-09 -10.70118 0 465469 -10.70118 -10.70118 6.1850451e-10 7.6325028e-10 8.1754092e-10 2.7472233e-10 -10.70118 0 Loop time of 5.25802 on 1 procs for 887 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7011305572 -10.7011803899 -10.7011803899 Force two-norm initial, final = 0.0275203 3.23371e-12 Force max component initial, final = 0.0264776 2.15364e-12 Final line search alpha, max atom move = 1 2.15364e-12 Iterations, force evaluations = 887 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4533 | 4.4533 | 4.4533 | 0.0 | 84.70 Neigh | 0.022573 | 0.022573 | 0.022573 | 0.0 | 0.43 Comm | 0.22649 | 0.22649 | 0.22649 | 0.0 | 4.31 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0017254 | 0.0017254 | 0.0017254 | 0.0 | 0.03 Other | | 0.5536 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465469 -10.700246 -10.700246 1.4852804 -0.84395502 0.4617187 4.8380775 -10.700246 0 465500 -10.700258 -10.700258 0.065326145 0.03794756 0.06298056 0.095050313 -10.700258 0 465600 -10.700259 -10.700259 -0.054863295 -0.01198287 -0.096325014 -0.056282 -10.700259 0 465700 -10.700259 -10.700259 -0.00060775716 -0.00064775002 -0.00032301968 -0.00085250177 -10.700259 0 465800 -10.700259 -10.700259 -1.8504618e-05 -5.5888836e-06 -1.6178026e-05 -3.3746943e-05 -10.700259 0 465900 -10.700259 -10.700259 -3.6871984e-06 -4.9770069e-06 -4.7209721e-06 -1.3636162e-06 -10.700259 0 466000 -10.700259 -10.700259 -1.652293e-09 -9.2047822e-09 -9.0949902e-09 1.3342894e-08 -10.700259 0 466006 -10.700259 -10.700259 1.2155828e-07 5.8708227e-08 6.5866346e-08 2.4010026e-07 -10.700259 0 Loop time of 3.18219 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 = -10.7002460859 -10.7002589097 -10.7002589097 Force two-norm initial, final = 0.013291 6.74386e-10 Force max component initial, final = 0.0127451 6.32502e-10 Final line search alpha, max atom move = 1 6.32502e-10 Iterations, force evaluations = 537 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7868 | 2.7868 | 2.7868 | 0.0 | 87.58 Neigh | 0.0020828 | 0.0020828 | 0.0020828 | 0.0 | 0.07 Comm | 0.14082 | 0.14082 | 0.14082 | 0.0 | 4.43 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.017345 | 0.017345 | 0.017345 | 0.0 | 0.55 Other | | 0.2349 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466006 -10.700275 -10.700275 -0.22438685 -0.16804198 -0.075299612 -0.42981897 -10.700275 0 466100 -10.700276 -10.700276 0.0055409614 -0.0029651604 0.023813953 -0.004225909 -10.700276 0 466200 -10.700276 -10.700276 -0.0011994491 0.010145155 0.0051595035 -0.018903005 -10.700276 0 466300 -10.700276 -10.700276 -0.0010921612 0.0041764492 -0.0041480126 -0.0033049202 -10.700276 0 466326 -10.700276 -10.700276 -0.00023710115 -0.0001522684 -0.00054523804 -1.3796999e-05 -10.700276 0 Loop time of 1.88786 on 1 procs for 320 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7002748801 -10.7002761818 -10.7002761818 Force two-norm initial, final = 0.00147482 1.83235e-06 Force max component initial, final = 0.00113236 1.43642e-06 Final line search alpha, max atom move = 1 1.43642e-06 Iterations, force evaluations = 320 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6879 | 1.6879 | 1.6879 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031378 | 0.031378 | 0.031378 | 0.0 | 1.66 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.03 Other | | 0.1678 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466326 -10.70123 -10.70123 -1.6155391 0.69361218 -0.34281709 -5.1974125 -10.70123 0 466400 -10.701243 -10.701243 -0.018807591 -0.098792478 0.015313388 0.027056318 -10.701243 0 466500 -10.701243 -10.701243 0.066681112 0.081283044 0.12291789 -0.0041575966 -10.701243 0 466600 -10.701243 -10.701243 -0.031134213 0.011381113 -0.099294966 -0.0054887856 -10.701243 0 466700 -10.701243 -10.701243 0.043066339 0.047969708 0.03979891 0.041430398 -10.701243 0 466800 -10.701243 -10.701243 -0.0046843631 0.0017625051 -0.0010417596 -0.014773835 -10.701243 0 466900 -10.701243 -10.701243 -0.0025682602 -0.0070557833 -0.0063196297 0.0056706323 -10.701243 0 467000 -10.701243 -10.701243 0.0014539299 0.0014621401 0.0016971517 0.0012024978 -10.701243 0 467100 -10.701243 -10.701243 3.289964e-06 -1.71387e-05 1.0773164e-05 1.6235428e-05 -10.701243 0 467160 -10.701243 -10.701243 -5.5704211e-06 -1.1283341e-05 -7.1249681e-06 1.6970454e-06 -10.701243 0 Loop time of 4.92848 on 1 procs for 834 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7012297253 -10.7012432931 -10.7012432931 Force two-norm initial, final = 0.0141119 3.5467e-08 Force max component initial, final = 0.0136925 2.97233e-08 Final line search alpha, max atom move = 1 2.97233e-08 Iterations, force evaluations = 834 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1197 | 4.1197 | 4.1197 | 0.0 | 83.59 Neigh | 0.022526 | 0.022526 | 0.022526 | 0.0 | 0.46 Comm | 0.13061 | 0.13061 | 0.13061 | 0.0 | 2.65 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.022038 | 0.022038 | 0.022038 | 0.0 | 0.45 Other | | 0.6334 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 467160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467160 -10.703123 -10.703123 -2.7737521 1.688375 -0.55737828 -9.4522529 -10.703123 0 467200 -10.703168 -10.703168 -0.047105359 -0.10237129 -0.0026923945 -0.036252397 -10.703168 0 467300 -10.70317 -10.70317 -0.0058764195 -0.0048658557 -0.022338846 0.009575443 -10.70317 0 467400 -10.70317 -10.70317 -0.00027644083 0.0071823715 -0.00047984359 -0.0075318504 -10.70317 0 467500 -10.70317 -10.70317 0.0011186056 0.0024084207 0.0028910486 -0.0019436525 -10.70317 0 467600 -10.70317 -10.70317 -0.00010989573 -3.4802552e-06 0.0001419679 -0.00046817484 -10.70317 0 467700 -10.70317 -10.70317 0.00040492863 0.00067065157 0.00035356608 0.00019056826 -10.70317 0 467800 -10.70317 -10.70317 3.7261744e-05 -8.4267155e-05 1.8245546e-05 0.00017780684 -10.70317 0 467875 -10.70317 -10.70317 -5.9266301e-07 2.8020508e-05 -2.9748123e-05 -5.0373705e-08 -10.70317 0 Loop time of 4.20418 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7031225893 -10.7031696532 -10.7031696532 Force two-norm initial, final = 0.0258628 1.44358e-07 Force max component initial, final = 0.0248999 7.83549e-08 Final line search alpha, max atom move = 0.5 3.91774e-08 Iterations, force evaluations = 715 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8469 | 3.8469 | 3.8469 | 0.0 | 91.50 Neigh | 0.0041509 | 0.0041509 | 0.0041509 | 0.0 | 0.10 Comm | 0.11849 | 0.11849 | 0.11849 | 0.0 | 2.82 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.03 Other | | 0.233 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 467875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467875 -10.705935 -10.705935 -4.251134 2.5432246 -1.365803 -13.930824 -10.705935 0 467900 -10.706028 -10.706028 0.41674865 0.63277226 0.43444908 0.18302459 -10.706028 0 468000 -10.706037 -10.706037 -0.071031009 -0.37221143 0.39155847 -0.23244007 -10.706037 0 468100 -10.706038 -10.706038 0.041099081 0.091351465 -0.015407421 0.047353197 -10.706038 0 468200 -10.706038 -10.706038 -0.0014382741 -0.016695816 -0.00080664701 0.013187641 -10.706038 0 468300 -10.706038 -10.706038 0.00087578261 -0.0036912063 -0.0065478361 0.01286639 -10.706038 0 468400 -10.706038 -10.706038 0.0018616795 0.00051776412 0.001023889 0.0040433855 -10.706038 0 468500 -10.706038 -10.706038 0.0028978497 0.0036236127 0.0029355958 0.0021343406 -10.706038 0 468599 -10.706038 -10.706038 -1.4702476e-05 4.4536834e-05 4.6474118e-05 -0.00013511838 -10.706038 0 Loop time of 4.32978 on 1 procs for 724 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7059347881 -10.7060378758 -10.7060378758 Force two-norm initial, final = 0.0382468 4.56104e-07 Force max component initial, final = 0.0366926 3.55895e-07 Final line search alpha, max atom move = 0.5 1.77947e-07 Iterations, force evaluations = 724 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8299 | 3.8299 | 3.8299 | 0.0 | 88.45 Neigh | 0.043405 | 0.043405 | 0.043405 | 0.0 | 1.00 Comm | 0.14745 | 0.14745 | 0.14745 | 0.0 | 3.41 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.03 Other | | 0.3074 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468599 -10.70966 -10.70966 -5.5442538 3.2117959 -1.7994982 -18.045059 -10.70966 0 468600 -10.709668 -10.709668 2.6678942 4.690269 2.8848754 0.42853832 -10.709668 0 468700 -10.709835 -10.709835 -0.1226008 0.074418017 -0.47796729 0.035746874 -10.709835 0 468800 -10.709836 -10.709836 0.11176845 0.2804564 0.073805971 -0.01895702 -10.709836 0 468900 -10.709836 -10.709836 0.020989175 0.030035461 -0.059625814 0.092557877 -10.709836 0 469000 -10.709836 -10.709836 0.029213811 0.032502793 0.0091899023 0.045948737 -10.709836 0 469100 -10.709836 -10.709836 -4.2921407e-06 0.00045782934 -0.00018028587 -0.00029041989 -10.709836 0 469164 -10.709836 -10.709836 -0.00020842476 5.1746387e-05 -0.00030064104 -0.00037637964 -10.709836 0 Loop time of 3.36388 on 1 procs for 565 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7096604708 -10.7098360079 -10.7098360079 Force two-norm initial, final = 0.0495136 1.30513e-06 Force max component initial, final = 0.0475193 9.91166e-07 Final line search alpha, max atom move = 1 9.91166e-07 Iterations, force evaluations = 565 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7342 | 2.7342 | 2.7342 | 0.0 | 81.28 Neigh | 0.048104 | 0.048104 | 0.048104 | 0.0 | 1.43 Comm | 0.11787 | 0.11787 | 0.11787 | 0.0 | 3.50 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.03 Other | | 0.4625 | | | 13.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469164 -10.714244 -10.714244 -6.9840253 3.3153475 -2.4526197 -21.814804 -10.714244 0 469200 -10.714493 -10.714493 -0.014488891 -0.061916672 0.058448384 -0.039998387 -10.714493 0 469300 -10.714504 -10.714504 0.10793957 0.10639515 0.036536812 0.18088676 -10.714504 0 469400 -10.714504 -10.714504 -0.019200268 -0.045130311 -0.0091356795 -0.0033348118 -10.714504 0 469500 -10.714504 -10.714504 0.035925794 0.071966876 0.021239955 0.014570551 -10.714504 0 469600 -10.714504 -10.714504 1.8174589e-05 0.00064887552 -0.00059317687 -1.1748913e-06 -10.714504 0 469688 -10.714504 -10.714504 0.00043066072 -5.4484986e-06 0.0007954446 0.00050198605 -10.714504 0 Loop time of 3.15343 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 = -10.7142443831 -10.7145044989 -10.7145044989 Force two-norm initial, final = 0.0596965 2.47955e-06 Force max component initial, final = 0.057431 2.09356e-06 Final line search alpha, max atom move = 1 2.09356e-06 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5444 | 2.5444 | 2.5444 | 0.0 | 80.69 Neigh | 0.0083878 | 0.0083878 | 0.0083878 | 0.0 | 0.27 Comm | 0.1534 | 0.1534 | 0.1534 | 0.0 | 4.86 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.03 Other | | 0.446 | | | 14.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 469688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469688 -10.719583 -10.719583 -7.6880096 4.1418493 -2.6318338 -24.574044 -10.719583 0 469700 -10.719851 -10.719851 -0.50314396 0.53271157 -1.297084 -0.74505942 -10.719851 0 469800 -10.719904 -10.719904 0.14925672 -0.14584076 1.2052668 -0.61165588 -10.719904 0 469900 -10.719913 -10.719913 -0.34625964 -0.53189153 0.12079626 -0.62768364 -10.719913 0 470000 -10.719916 -10.719916 -0.22027487 -0.38123085 -0.29766113 0.018067359 -10.719916 0 470100 -10.719917 -10.719917 0.049576521 0.051444616 0.046533979 0.050750968 -10.719917 0 470200 -10.719917 -10.719917 -0.01622879 -0.0041030029 -0.013915282 -0.030668085 -10.719917 0 470300 -10.719917 -10.719917 -0.0032984534 -0.00271646 -0.0098062107 0.0026273106 -10.719917 0 470400 -10.719917 -10.719917 0.0032596411 0.0063825347 0.013185114 -0.0097887249 -10.719917 0 470491 -10.719917 -10.719917 3.7439372e-05 4.0186943e-06 -7.5966562e-05 0.00018426598 -10.719917 0 Loop time of 4.76235 on 1 procs for 803 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7195825049 -10.7199173797 -10.7199173797 Force two-norm initial, final = 0.0673791 6.53e-07 Force max component initial, final = 0.0646738 4.8497e-07 Final line search alpha, max atom move = 0.5 2.42485e-07 Iterations, force evaluations = 803 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2621 | 4.2621 | 4.2621 | 0.0 | 89.50 Neigh | 0.0073149 | 0.0073149 | 0.0073149 | 0.0 | 0.15 Comm | 0.14643 | 0.14643 | 0.14643 | 0.0 | 3.07 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0015762 | 0.0015762 | 0.0015762 | 0.0 | 0.03 Other | | 0.3447 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470491 -10.725442 -10.725442 -8.116668 4.7472594 -2.9079408 -26.189323 -10.725442 0 470500 -10.725703 -10.725703 -2.0178232 -0.16693872 0.22546144 -6.1119923 -10.725703 0 470600 -10.725826 -10.725826 -0.12303586 -0.041172372 -0.11545357 -0.21248164 -10.725826 0 470700 -10.725827 -10.725827 -0.027723309 0.056085429 0.010293226 -0.14954858 -10.725827 0 470800 -10.725827 -10.725827 -0.013687377 0.041914078 -0.054955527 -0.02802068 -10.725827 0 470900 -10.725828 -10.725828 -0.016595018 0.0012710106 -0.029026811 -0.022029253 -10.725828 0 471000 -10.725828 -10.725828 0.0032590923 0.0063320397 0.0044920209 -0.0010467836 -10.725828 0 471100 -10.725828 -10.725828 6.0084542e-05 0.0033108308 -0.0058980278 0.0027674507 -10.725828 0 471200 -10.725828 -10.725828 4.6592447e-05 -0.0010829478 0.0013435733 -0.00012084808 -10.725828 0 471300 -10.725828 -10.725828 4.4488325e-05 9.611063e-05 -1.2311496e-05 4.9665842e-05 -10.725828 0 471400 -10.725828 -10.725828 9.0063831e-06 1.102398e-05 -6.3718775e-07 1.6632357e-05 -10.725828 0 471500 -10.725828 -10.725828 2.461324e-06 2.2339403e-06 2.6723633e-06 2.4776683e-06 -10.725828 0 471547 -10.725828 -10.725828 -5.5369062e-09 -4.9457034e-09 -6.1490518e-09 -5.5159634e-09 -10.725828 0 Loop time of 6.22045 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.725442129 -10.725827676 -10.725827676 Force two-norm initial, final = 0.071989 6.18028e-10 Force max component initial, final = 0.0689002 1.4026e-10 Final line search alpha, max atom move = 1 1.4026e-10 Iterations, force evaluations = 1056 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2408 | 5.2408 | 5.2408 | 0.0 | 84.25 Neigh | 0.048153 | 0.048153 | 0.048153 | 0.0 | 0.77 Comm | 0.19168 | 0.19168 | 0.19168 | 0.0 | 3.08 Output | 0.02076 | 0.02076 | 0.02076 | 0.0 | 0.33 Modify | 0.0020206 | 0.0020206 | 0.0020206 | 0.0 | 0.03 Other | | 0.717 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471547 -10.731454 -10.731454 -8.1135297 4.8091004 -3.0418818 -26.107808 -10.731454 0 471600 -10.731823 -10.731823 0.94086904 0.85836951 1.4487916 0.51544604 -10.731823 0 471700 -10.731837 -10.731837 0.27543213 0.52341449 0.47378115 -0.17089924 -10.731837 0 471800 -10.731841 -10.731841 -0.11983918 -0.025659977 -0.10936743 -0.22449014 -10.731841 0 471900 -10.731841 -10.731841 -0.011140509 0.38956623 -0.73160627 0.30861852 -10.731841 0 472000 -10.731842 -10.731842 0.011553014 0.023588548 0.027843128 -0.016772634 -10.731842 0 472100 -10.731842 -10.731842 -0.00048729918 -0.0040889321 0.0044479811 -0.0018209466 -10.731842 0 472200 -10.731842 -10.731842 2.4688199e-05 6.4904258e-05 -6.9543371e-05 7.870371e-05 -10.731842 0 472222 -10.731842 -10.731842 -5.8252784e-05 -2.1986078e-05 -9.7715231e-05 -5.5057044e-05 -10.731842 0 Loop time of 4.06941 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 = -10.7314544955 -10.7318420116 -10.7318420116 Force two-norm initial, final = 0.07185 3.25195e-07 Force max component initial, final = 0.0686604 2.56911e-07 Final line search alpha, max atom move = 1 2.56911e-07 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.371 | 3.371 | 3.371 | 0.0 | 82.84 Neigh | 0.13641 | 0.13641 | 0.13641 | 0.0 | 3.35 Comm | 0.12649 | 0.12649 | 0.12649 | 0.0 | 3.11 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.038026 | 0.038026 | 0.038026 | 0.0 | 0.93 Other | | 0.3972 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 472222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472222 -10.737028 -10.737028 -7.4316107 4.3084505 -2.951777 -23.651506 -10.737028 0 472300 -10.737335 -10.737335 0.33556979 0.16083703 -0.33463485 1.1805072 -10.737335 0 472400 -10.737344 -10.737344 -0.55912895 -0.50960403 -0.13178315 -1.0359997 -10.737344 0 472500 -10.737346 -10.737346 -0.027773945 -0.25655907 -0.088790147 0.26202738 -10.737346 0 472600 -10.737348 -10.737348 0.016949537 0.25034534 -0.14851983 -0.050976901 -10.737348 0 472700 -10.737348 -10.737348 -0.0044098242 0.0040156504 0.026288354 -0.043533477 -10.737348 0 472800 -10.737348 -10.737348 0.014081372 0.02808357 -0.0018108317 0.015971379 -10.737348 0 472900 -10.737348 -10.737348 -0.0081471609 -0.0042341803 -0.011038129 -0.0091691732 -10.737348 0 473000 -10.737348 -10.737348 -3.0053409e-05 -2.3179131e-05 8.7634048e-06 -7.5744502e-05 -10.737348 0 473036 -10.737348 -10.737348 -1.5078886e-05 -2.4356719e-05 5.7798379e-05 -7.8678316e-05 -10.737348 0 Loop time of 4.81781 on 1 procs for 814 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7370277703 -10.7373484048 -10.7373484048 Force two-norm initial, final = 0.0651403 2.8208e-07 Force max component initial, final = 0.0621785 2.06858e-07 Final line search alpha, max atom move = 1 2.06858e-07 Iterations, force evaluations = 814 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7179 | 3.7179 | 3.7179 | 0.0 | 77.17 Neigh | 0.027592 | 0.027592 | 0.027592 | 0.0 | 0.57 Comm | 0.36642 | 0.36642 | 0.36642 | 0.0 | 7.61 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.01 Modify | 0.00158 | 0.00158 | 0.00158 | 0.0 | 0.03 Other | | 0.7041 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 473036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473036 -10.741397 -10.741397 -5.7024487 3.6070155 -2.5460284 -18.168333 -10.741397 0 473100 -10.741586 -10.741586 -0.21123095 0.54766534 -0.31118467 -0.87017353 -10.741586 0 473200 -10.741588 -10.741588 0.010833825 0.012222711 0.019064233 0.0012145298 -10.741588 0 473300 -10.741588 -10.741588 0.00156747 0.0007017484 0.0024007958 0.0015998658 -10.741588 0 473391 -10.741588 -10.741588 -5.1915551e-07 -5.7107494e-06 5.5999121e-06 -1.4466293e-06 -10.741588 0 Loop time of 2.1193 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7413973658 -10.7415883587 -10.7415883587 Force two-norm initial, final = 0.0502929 2.90644e-07 Force max component initial, final = 0.0477487 5.99178e-08 Final line search alpha, max atom move = 0.5 2.99589e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8262 | 1.8262 | 1.8262 | 0.0 | 86.17 Neigh | 0.067448 | 0.067448 | 0.067448 | 0.0 | 3.18 Comm | 0.053468 | 0.053468 | 0.053468 | 0.0 | 2.52 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.00 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.03 Other | | 0.1714 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 473391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473391 -10.74375 -10.74375 -2.9942353 2.4078493 -1.7883604 -9.6021949 -10.74375 0 473400 -10.743789 -10.743789 -0.53445119 -0.2804364 0.10020427 -1.4231214 -10.743789 0 473500 -10.743806 -10.743806 0.36640833 0.18330406 0.20395367 0.71196727 -10.743806 0 473600 -10.743807 -10.743807 0.035094581 0.14008692 -0.020577056 -0.014226124 -10.743807 0 473700 -10.743807 -10.743807 -0.011292111 -0.010441704 0.020899327 -0.044333956 -10.743807 0 473800 -10.743807 -10.743807 0.0059734401 0.0075400633 0.0060894089 0.0042908481 -10.743807 0 473900 -10.743807 -10.743807 -1.7088212e-06 -0.0010639601 -0.0013096252 0.0023684588 -10.743807 0 474000 -10.743807 -10.743807 -2.5596401e-05 -2.3519066e-05 -1.29129e-05 -4.0357238e-05 -10.743807 0 474100 -10.743807 -10.743807 -2.1801483e-07 -1.0117526e-06 -1.4972799e-06 1.854988e-06 -10.743807 0 474142 -10.743807 -10.743807 -2.2996591e-07 -1.6057092e-07 -2.6766759e-07 -2.6165921e-07 -10.743807 0 Loop time of 4.40239 on 1 procs for 751 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7437498443 -10.7438068022 -10.7438068022 Force two-norm initial, final = 0.0270885 1.07904e-09 Force max component initial, final = 0.02523 7.03262e-10 Final line search alpha, max atom move = 1 7.03262e-10 Iterations, force evaluations = 751 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8156 | 3.8156 | 3.8156 | 0.0 | 86.67 Neigh | 0.023529 | 0.023529 | 0.023529 | 0.0 | 0.53 Comm | 0.20552 | 0.20552 | 0.20552 | 0.0 | 4.67 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.021899 | 0.021899 | 0.021899 | 0.0 | 0.50 Other | | 0.3356 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 474142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474142 -10.74351 -10.74351 0.43662639 0.80305784 -0.74097955 1.2478009 -10.74351 0 474200 -10.743516 -10.743516 0.30004745 0.29221447 0.29543932 0.31248856 -10.743516 0 474300 -10.743516 -10.743516 0.062320252 -0.015315751 -0.01611295 0.21838946 -10.743516 0 474400 -10.743516 -10.743516 0.014422827 0.10242259 0.01905973 -0.078213838 -10.743516 0 474500 -10.743516 -10.743516 0.036183818 0.060797651 0.015299544 0.032454259 -10.743516 0 474600 -10.743516 -10.743516 0.0021893202 -0.003155946 0.0091339916 0.00058991506 -10.743516 0 474700 -10.743516 -10.743516 3.7077609e-06 -1.7410862e-05 4.6555574e-05 -1.802143e-05 -10.743516 0 474800 -10.743516 -10.743516 4.9637461e-07 1.7177621e-07 2.0277143e-06 -7.1036672e-07 -10.743516 0 474814 -10.743516 -10.743516 1.0907451e-06 3.5014045e-06 1.8722022e-07 -4.1638947e-07 -10.743516 0 Loop time of 3.9877 on 1 procs for 672 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.743509852 -10.7435163599 -10.7435163599 Force two-norm initial, final = 0.00481463 9.42081e-09 Force max component initial, final = 0.00327825 9.19897e-09 Final line search alpha, max atom move = 1 9.19897e-09 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4471 | 3.4471 | 3.4471 | 0.0 | 86.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16206 | 0.16206 | 0.16206 | 0.0 | 4.06 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.021745 | 0.021745 | 0.021745 | 0.0 | 0.55 Other | | 0.3566 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474814 -10.740637 -10.740637 3.8119249 -1.0197271 0.20205129 12.253451 -10.740637 0 474900 -10.740721 -10.740721 -0.11587048 -0.12653699 -0.17414275 -0.046931706 -10.740721 0 475000 -10.740722 -10.740722 -0.13675831 -0.049560931 -0.023267313 -0.33744668 -10.740722 0 475100 -10.740722 -10.740722 -0.044043815 -0.052131171 -0.01446326 -0.065537014 -10.740722 0 475200 -10.740722 -10.740722 0.022622436 0.022890068 0.002130157 0.042847084 -10.740722 0 475300 -10.740722 -10.740722 -0.015919649 -0.052295186 0.00024993268 0.0042863049 -10.740722 0 475400 -10.740722 -10.740722 -0.0085407656 -0.013168116 -0.00021111991 -0.012243061 -10.740722 0 475500 -10.740722 -10.740722 0.002685703 0.0079874527 0.0020957161 -0.0020260599 -10.740722 0 475600 -10.740722 -10.740722 0.00050609836 -0.0034627633 0.0033105333 0.0016705251 -10.740722 0 475700 -10.740722 -10.740722 0.00019036759 0.00016587717 8.9321048e-05 0.00031590454 -10.740722 0 475713 -10.740722 -10.740722 -0.00039161789 8.0455544e-05 -0.00089141465 -0.00036389457 -10.740722 0 Loop time of 5.36793 on 1 procs for 899 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7406372317 -10.7407218445 -10.7407218445 Force two-norm initial, final = 0.0331831 2.54338e-06 Force max component initial, final = 0.032193 2.34226e-06 Final line search alpha, max atom move = 1 2.34226e-06 Iterations, force evaluations = 899 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7534 | 4.7534 | 4.7534 | 0.0 | 88.55 Neigh | 0.022499 | 0.022499 | 0.022499 | 0.0 | 0.42 Comm | 0.20726 | 0.20726 | 0.20726 | 0.0 | 3.86 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.01 Modify | 0.0017807 | 0.0017807 | 0.0017807 | 0.0 | 0.03 Other | | 0.3827 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 475713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475713 -10.735668 -10.735668 6.867024 -2.6260393 1.2062419 22.020869 -10.735668 0 475800 -10.73592 -10.73592 0.12667104 -0.15962523 0.80998328 -0.27034492 -10.73592 0 475900 -10.735923 -10.735923 0.013816463 0.068071413 -0.098108438 0.071486414 -10.735923 0 476000 -10.735923 -10.735923 0.036005394 0.091789523 0.011066935 0.0051597224 -10.735923 0 476100 -10.735923 -10.735923 0.0064776494 0.028544508 -0.01811167 0.0090001095 -10.735923 0 476200 -10.735923 -10.735923 0.00064271565 -9.0931709e-05 0.0010360425 0.00098303611 -10.735923 0 476300 -10.735923 -10.735923 6.8150386e-06 -0.00016453718 9.7325376e-05 8.7656917e-05 -10.735923 0 476400 -10.735923 -10.735923 1.444591e-07 1.0202932e-07 4.3044243e-07 -9.9094443e-08 -10.735923 0 476419 -10.735923 -10.735923 -2.6951911e-09 -3.7474229e-10 -2.2213842e-09 -5.4894467e-09 -10.735923 0 Loop time of 4.19454 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7356679318 -10.7359229034 -10.7359229034 Force two-norm initial, final = 0.0598228 1.08658e-09 Force max component initial, final = 0.0578627 2.3992e-10 Final line search alpha, max atom move = 0.5 1.1996e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5051 | 3.5051 | 3.5051 | 0.0 | 83.56 Neigh | 0.047107 | 0.047107 | 0.047107 | 0.0 | 1.12 Comm | 0.11861 | 0.11861 | 0.11861 | 0.0 | 2.83 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 0.03 Other | | 0.5222 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 476419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476419 -10.729468 -10.729468 8.9278783 -3.8061048 1.9044395 28.6853 -10.729468 0 476500 -10.729865 -10.729865 0.34487139 0.29271627 0.11935208 0.62254582 -10.729865 0 476600 -10.729873 -10.729873 0.1090716 0.24991656 -0.10930367 0.18660191 -10.729873 0 476700 -10.729876 -10.729876 0.32354057 0.19440852 0.16127092 0.61494229 -10.729876 0 476800 -10.729878 -10.729878 0.065991245 0.12184686 -0.16793689 0.24406377 -10.729878 0 476900 -10.729879 -10.729879 -0.0016158181 0.0034390598 -0.0052178663 -0.0030686477 -10.729879 0 477000 -10.729879 -10.729879 0.0020704899 0.0039290765 -0.00014630034 0.0024286936 -10.729879 0 477100 -10.729879 -10.729879 -0.00029367419 -0.00020327545 -0.00042851735 -0.00024922977 -10.729879 0 477124 -10.729879 -10.729879 -9.7954883e-07 1.6145018e-06 8.4537175e-06 -1.3006866e-05 -10.729879 0 Loop time of 4.36562 on 1 procs for 705 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.729467531 -10.7298786948 -10.7298786948 Force two-norm initial, final = 0.0780658 4.97758e-08 Force max component initial, final = 0.0753942 3.41833e-08 Final line search alpha, max atom move = 0.5 1.70916e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6068 | 3.6068 | 3.6068 | 0.0 | 82.62 Neigh | 0.062279 | 0.062279 | 0.062279 | 0.0 | 1.43 Comm | 0.10684 | 0.10684 | 0.10684 | 0.0 | 2.45 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 0.03 Other | | 0.5881 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477124 -10.722858 -10.722858 9.8843139 -4.4516293 2.2498877 31.854683 -10.722858 0 477200 -10.723348 -10.723348 -0.075163142 0.17446623 -0.32235635 -0.077599302 -10.723348 0 477300 -10.723351 -10.723351 -0.070152514 -0.22373615 -0.19479696 0.20807557 -10.723351 0 477400 -10.723352 -10.723352 0.0073680302 -0.010940733 -0.067113229 0.10015805 -10.723352 0 477500 -10.723352 -10.723352 -0.0037740401 0.022737661 -0.040568397 0.0065086164 -10.723352 0 477600 -10.723352 -10.723352 -0.030712165 0.027546646 -0.13743538 0.017752241 -10.723352 0 477700 -10.723352 -10.723352 0.00019649883 0.00021857189 0.00046337666 -9.2452044e-05 -10.723352 0 477800 -10.723352 -10.723352 -3.5099393e-05 -3.2557652e-05 -4.5803695e-05 -2.6936833e-05 -10.723352 0 477805 -10.723352 -10.723352 1.6251451e-05 1.7484951e-05 1.3422331e-05 1.7847071e-05 -10.723352 0 Loop time of 4.16667 on 1 procs for 681 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7228576164 -10.7233518502 -10.7233518502 Force two-norm initial, final = 0.0867716 9.41124e-08 Force max component initial, final = 0.0837534 4.69206e-08 Final line search alpha, max atom move = 1 4.69206e-08 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7478 | 3.7478 | 3.7478 | 0.0 | 89.95 Neigh | 0.052339 | 0.052339 | 0.052339 | 0.0 | 1.26 Comm | 0.12234 | 0.12234 | 0.12234 | 0.0 | 2.94 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.03 Other | | 0.2427 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 477805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477805 -10.720038 -10.720038 5.108458 0.8555389 -1.4735354 15.94337 -10.720038 0 477900 -10.720162 -10.720162 -0.17021569 -0.35170126 -0.08779548 -0.071150331 -10.720162 0 478000 -10.720162 -10.720162 0.020243612 -0.016965403 0.027359368 0.05033687 -10.720162 0 478100 -10.720162 -10.720162 0.013572511 0.01335674 0.023096039 0.0042647548 -10.720162 0 478200 -10.720162 -10.720162 0.0028359322 0.0028093926 0.00074053876 0.0049578653 -10.720162 0 478300 -10.720162 -10.720162 0.0014346358 0.0032543559 0.0008400436 0.00020950795 -10.720162 0 478400 -10.720162 -10.720162 -1.3989936e-05 -6.1787951e-06 2.6121216e-05 -6.191223e-05 -10.720162 0 478500 -10.720162 -10.720162 -3.3107584e-06 -5.5593501e-06 -2.7687044e-06 -1.6042208e-06 -10.720162 0 478511 -10.720162 -10.720162 8.3319828e-11 2.7473669e-07 -2.4559961e-07 -2.8887124e-08 -10.720162 0 Loop time of 4.38797 on 1 procs for 706 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7200379224 -10.7201623069 -10.7201623069 Force two-norm initial, final = 0.0431195 7.12245e-09 Force max component initial, final = 0.0419355 2.07431e-09 Final line search alpha, max atom move = 0.5 1.03715e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5891 | 3.5891 | 3.5891 | 0.0 | 81.79 Neigh | 0.02573 | 0.02573 | 0.02573 | 0.0 | 0.59 Comm | 0.14396 | 0.14396 | 0.14396 | 0.0 | 3.28 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0014234 | 0.0014234 | 0.0014234 | 0.0 | 0.03 Other | | 0.6275 | | | 14.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 478511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478511 -10.713069 -10.713069 10.473363 -4.5625823 2.0337808 33.948892 -10.713069 0 478600 -10.713599 -10.713599 -0.97339654 1.1364666 -0.53702455 -3.5196316 -10.713599 0 478700 -10.713606 -10.713606 0.035871882 -0.019556267 -0.031118389 0.1582903 -10.713606 0 478800 -10.713606 -10.713606 9.0895545e-05 -0.0010371438 -0.003411799 0.0047216294 -10.713606 0 478900 -10.713606 -10.713606 -0.00018073317 -0.0007469853 0.00023467361 -2.9887822e-05 -10.713606 0 478997 -10.713606 -10.713606 1.0591699e-07 3.2059628e-06 1.0184059e-06 -3.9066178e-06 -10.713606 0 Loop time of 3.01816 on 1 procs for 486 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 = -10.7130685548 -10.7136063986 -10.7136063986 Force two-norm initial, final = 0.0922686 1.39916e-08 Force max component initial, final = 0.0893139 1.02771e-08 Final line search alpha, max atom move = 1 1.02771e-08 Iterations, force evaluations = 486 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5601 | 2.5601 | 2.5601 | 0.0 | 84.82 Neigh | 0.088545 | 0.088545 | 0.088545 | 0.0 | 2.93 Comm | 0.11597 | 0.11597 | 0.11597 | 0.0 | 3.84 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.03 Other | | 0.2525 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 478997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478997 -10.70725 -10.70725 9.5696694 -4.1592706 1.9337425 30.934536 -10.70725 0 479000 -10.70729 -10.70729 8.7161024 4.6495075 0.5606025 20.938197 -10.70729 0 479100 -10.707687 -10.707687 0.22116474 0.95773981 0.12308638 -0.41733198 -10.707687 0 479200 -10.707697 -10.707697 -0.41771184 -0.4971122 -0.20549765 -0.55052567 -10.707697 0 479300 -10.7077 -10.7077 -0.071556197 -0.19957755 -0.079806863 0.064715816 -10.7077 0 479400 -10.707704 -10.707704 -0.012908386 -0.043256485 0.20069807 -0.19616675 -10.707704 0 479500 -10.707704 -10.707704 0.0054377186 0.0076844119 0.0027927652 0.0058359787 -10.707704 0 479600 -10.707704 -10.707704 -0.0011521219 -0.001840559 0.0012854392 -0.0029012458 -10.707704 0 479700 -10.707704 -10.707704 3.8791845e-05 -0.00057527442 0.00050823304 0.00018341692 -10.707704 0 479800 -10.707704 -10.707704 4.7615043e-05 0.0003029802 0.00067083271 -0.00083096778 -10.707704 0 479900 -10.707704 -10.707704 -0.00016385243 -0.00014938592 -8.1620471e-05 -0.0002605509 -10.707704 0 479919 -10.707704 -10.707704 -5.9373817e-05 -2.3705047e-05 -5.225359e-06 -0.00014919105 -10.707704 0 Loop time of 5.63109 on 1 procs for 922 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7072504125 -10.7077041593 -10.7077041593 Force two-norm initial, final = 0.0841158 4.89577e-07 Force max component initial, final = 0.081419 3.92655e-07 Final line search alpha, max atom move = 1 3.92655e-07 Iterations, force evaluations = 922 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8755 | 4.8755 | 4.8755 | 0.0 | 86.58 Neigh | 0.048416 | 0.048416 | 0.048416 | 0.0 | 0.86 Comm | 0.19302 | 0.19302 | 0.19302 | 0.0 | 3.43 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.01 Modify | 0.0018227 | 0.0018227 | 0.0018227 | 0.0 | 0.03 Other | | 0.512 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 22 Dangerous builds = 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 : 479919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479919 -10.702278 -10.702278 8.124471 -3.8978227 1.6632603 26.607975 -10.702278 0 480000 -10.702616 -10.702616 -0.010172821 0.61938876 -0.33046161 -0.31944562 -10.702616 0 480100 -10.702617 -10.702617 -0.0048233691 0.020636002 -0.019756816 -0.015349293 -10.702617 0 480200 -10.702618 -10.702618 -0.0034394708 -0.0062548717 -0.0077636581 0.0037001174 -10.702618 0 480300 -10.702618 -10.702618 -1.9988151e-05 -8.7971516e-05 0.00018976862 -0.00016176156 -10.702618 0 Loop time of 2.30883 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 = -10.7022778381 -10.7026175057 -10.7026175057 Force two-norm initial, final = 0.0724951 8.97394e-07 Force max component initial, final = 0.0700609 4.99831e-07 Final line search alpha, max atom move = 1 4.99831e-07 Iterations, force evaluations = 381 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9544 | 1.9544 | 1.9544 | 0.0 | 84.65 Neigh | 0.065743 | 0.065743 | 0.065743 | 0.0 | 2.85 Comm | 0.11189 | 0.11189 | 0.11189 | 0.0 | 4.85 Output | 0.020567 | 0.020567 | 0.020567 | 0.0 | 0.89 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.03 Other | | 0.1555 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 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 : 480300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480300 -10.69821 -10.69821 6.7814736 -3.0838372 1.1093557 22.318903 -10.69821 0 480400 -10.698434 -10.698434 -0.039950109 0.11093145 0.4174749 -0.64825668 -10.698434 0 480500 -10.698446 -10.698446 -0.33064167 -0.72290099 -0.3710568 0.10203279 -10.698446 0 480600 -10.698447 -10.698447 0.00081482266 0.04705589 0.0055102375 -0.05012166 -10.698447 0 480700 -10.698447 -10.698447 -0.011674278 -0.0057715892 -0.0099391792 -0.019312065 -10.698447 0 480800 -10.698447 -10.698447 0.010035925 0.0057509542 0.022044358 0.0023124633 -10.698447 0 480900 -10.698447 -10.698447 0.0016413106 -0.0045574706 0.0034024173 0.0060789851 -10.698447 0 481000 -10.698447 -10.698447 -0.00089962857 -0.00094943928 -0.00091517328 -0.00083427314 -10.698447 0 481006 -10.698447 -10.698447 1.6201284e-07 2.5353737e-07 6.39605e-07 -4.0710384e-07 -10.698447 0 Loop time of 4.35389 on 1 procs for 706 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6982095752 -10.6984468151 -10.6984468151 Force two-norm initial, final = 0.0606738 2.28214e-07 Force max component initial, final = 0.0587889 4.89245e-08 Final line search alpha, max atom move = 0.5 2.44622e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7227 | 3.7227 | 3.7227 | 0.0 | 85.50 Neigh | 0.050497 | 0.050497 | 0.050497 | 0.0 | 1.16 Comm | 0.12727 | 0.12727 | 0.12727 | 0.0 | 2.92 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.038165 | 0.038165 | 0.038165 | 0.0 | 0.88 Other | | 0.415 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 481006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481006 -10.695092 -10.695092 5.5241095 -2.3082968 1.1148277 17.765798 -10.695092 0 481100 -10.695241 -10.695241 -0.13551183 -0.59679963 -0.4606522 0.65091636 -10.695241 0 481200 -10.695242 -10.695242 -0.012101325 -0.010267856 -0.0085420805 -0.017494037 -10.695242 0 481300 -10.695242 -10.695242 -0.013148107 -0.0051919897 -0.015349213 -0.018903118 -10.695242 0 481400 -10.695242 -10.695242 -0.00013710906 -5.5029662e-05 -9.6744752e-05 -0.00025955277 -10.695242 0 481500 -10.695242 -10.695242 0.00015177514 4.8645333e-05 0.00013252599 0.00027415409 -10.695242 0 481600 -10.695242 -10.695242 -6.4207088e-07 2.2510972e-05 1.2991479e-05 -3.7428664e-05 -10.695242 0 481700 -10.695242 -10.695242 -3.9252802e-06 -5.2502067e-06 -5.8594149e-06 -6.662191e-07 -10.695242 0 481712 -10.695242 -10.695242 -1.3026137e-09 3.7556828e-09 -5.3487906e-09 -2.3147333e-09 -10.695242 0 Loop time of 4.33703 on 1 procs for 706 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.69509166 -10.6952421603 -10.6952421603 Force two-norm initial, final = 0.0482583 5.6006e-10 Force max component initial, final = 0.0468105 1.06348e-10 Final line search alpha, max atom move = 0.5 5.31741e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6019 | 3.6019 | 3.6019 | 0.0 | 83.05 Neigh | 0.048354 | 0.048354 | 0.048354 | 0.0 | 1.11 Comm | 0.22143 | 0.22143 | 0.22143 | 0.0 | 5.11 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.03 Other | | 0.4637 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 481712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481712 -10.692907 -10.692907 3.3490781 -2.2345228 0.45818973 11.823567 -10.692907 0 481800 -10.692979 -10.692979 -0.57574718 -0.74503058 -1.1553542 0.17314321 -10.692979 0 481900 -10.69298 -10.69298 0.0070448194 -0.017514597 -0.064683696 0.10333275 -10.69298 0 482000 -10.692981 -10.692981 0.020400242 -0.0093032497 0.023256055 0.04724792 -10.692981 0 482100 -10.692981 -10.692981 -0.0062532865 -0.0063905678 -0.0074577283 -0.0049115634 -10.692981 0 482200 -10.692981 -10.692981 -0.001216446 -0.0021866202 -0.0016672887 0.000204571 -10.692981 0 482300 -10.692981 -10.692981 -2.4418133e-05 0.00065144586 -0.0026446337 0.0019199335 -10.692981 0 482400 -10.692981 -10.692981 8.5593434e-05 1.0755418e-05 0.0001271886 0.00011883628 -10.692981 0 482418 -10.692981 -10.692981 -1.4140424e-06 -2.3258362e-06 -1.2256641e-06 -6.9062685e-07 -10.692981 0 Loop time of 4.67831 on 1 procs for 706 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6929069051 -10.6929806008 -10.6929806008 Force two-norm initial, final = 0.0324222 2.37158e-07 Force max component initial, final = 0.0311617 5.64114e-08 Final line search alpha, max atom move = 0.5 2.82057e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9695 | 3.9695 | 3.9695 | 0.0 | 84.85 Neigh | 0.046287 | 0.046287 | 0.046287 | 0.0 | 0.99 Comm | 0.12337 | 0.12337 | 0.12337 | 0.0 | 2.64 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 0.03 Other | | 0.5375 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482418 -10.691613 -10.691613 2.220724 -1.0610111 0.4144168 7.3087662 -10.691613 0 482500 -10.69164 -10.69164 -0.025216223 -0.010922363 -0.063760592 -0.00096571354 -10.69164 0 482600 -10.69164 -10.69164 0.01432037 0.079290062 0.038784718 -0.075113671 -10.69164 0 482700 -10.69164 -10.69164 0.0064666253 0.008167595 -0.0056040577 0.016836338 -10.69164 0 482800 -10.69164 -10.69164 0.0002338114 -0.00011912673 0.0023940324 -0.0015734715 -10.69164 0 482854 -10.69164 -10.69164 0.00055212363 0.00025053459 0.00046465641 0.00094117989 -10.69164 0 Loop time of 2.69491 on 1 procs for 436 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6916128855 -10.6916403533 -10.6916403533 Force two-norm initial, final = 0.0199121 2.882e-06 Force max component initial, final = 0.0192661 2.48097e-06 Final line search alpha, max atom move = 1 2.48097e-06 Iterations, force evaluations = 436 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.331 | 2.331 | 2.331 | 0.0 | 86.50 Neigh | 0.0021381 | 0.0021381 | 0.0021381 | 0.0 | 0.08 Comm | 0.17474 | 0.17474 | 0.17474 | 0.0 | 6.48 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.03 Other | | 0.1861 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 482854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482854 -10.691204 -10.691204 0.71560283 -0.33683319 0.11510785 2.3685338 -10.691204 0 482900 -10.691208 -10.691208 -0.14037171 -0.24686394 -0.10648023 -0.06777095 -10.691208 0 483000 -10.691208 -10.691208 -0.073519443 -0.14109342 -0.1392979 0.05983299 -10.691208 0 483100 -10.691208 -10.691208 -0.0046859772 -0.0026794441 -0.0014324108 -0.0099460767 -10.691208 0 483200 -10.691208 -10.691208 0.00047854422 0.0008066653 0.00099764397 -0.0003686766 -10.691208 0 483300 -10.691208 -10.691208 3.4635082e-05 -4.4575502e-06 3.9464188e-05 6.8898609e-05 -10.691208 0 483371 -10.691208 -10.691208 9.6627339e-07 5.3920699e-07 -1.0849462e-07 2.4681078e-06 -10.691208 0 Loop time of 3.27948 on 1 procs for 517 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.691203992 -10.691208098 -10.691208098 Force two-norm initial, final = 0.00648868 6.79117e-09 Force max component initial, final = 0.00624419 6.50672e-09 Final line search alpha, max atom move = 1 6.50672e-09 Iterations, force evaluations = 517 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8888 | 2.8888 | 2.8888 | 0.0 | 88.09 Neigh | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.03 Comm | 0.099819 | 0.099819 | 0.099819 | 0.0 | 3.04 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.03 Other | | 0.2885 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483371 -10.69167 -10.69167 -0.95567997 0.33122823 -0.35496401 -2.8433041 -10.69167 0 483400 -10.691674 -10.691674 0.044411105 -0.17295515 -0.077845806 0.38403427 -10.691674 0 483500 -10.691675 -10.691675 0.0022053984 -0.0056613398 0.013079061 -0.00080152546 -10.691675 0 483600 -10.691675 -10.691675 -0.004150241 -0.014009668 -0.0023481462 0.0039070911 -10.691675 0 483700 -10.691675 -10.691675 -0.00031572996 -0.00022252912 -0.0001316709 -0.00059298987 -10.691675 0 483722 -10.691675 -10.691675 8.31889e-05 8.2489024e-05 9.7278754e-05 6.9798922e-05 -10.691675 0 Loop time of 2.34172 on 1 procs for 351 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6916703561 -10.6916746005 -10.6916746005 Force two-norm initial, final = 0.00775438 7.29123e-07 Force max component initial, final = 0.00749616 2.56458e-07 Final line search alpha, max atom move = 1 2.56458e-07 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0854 | 2.0854 | 2.0854 | 0.0 | 89.05 Neigh | 0.021447 | 0.021447 | 0.021447 | 0.0 | 0.92 Comm | 0.032964 | 0.032964 | 0.032964 | 0.0 | 1.41 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.03 Other | | 0.2011 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483722 -10.693014 -10.693014 -2.3885665 0.87579591 -0.49579716 -7.5456984 -10.693014 0 483800 -10.693043 -10.693043 -0.017123017 -0.014586492 -0.0051159482 -0.031666611 -10.693043 0 483900 -10.693043 -10.693043 -0.014977643 -0.03586816 -0.0071356041 -0.001929164 -10.693043 0 484000 -10.693043 -10.693043 -0.011150621 -0.0031953776 -0.013692241 -0.016564244 -10.693043 0 484100 -10.693043 -10.693043 -0.01868175 -0.0071633546 -0.025975414 -0.022906481 -10.693043 0 484200 -10.693043 -10.693043 0.0023541699 0.0039121862 0.0035583648 -0.00040804136 -10.693043 0 484300 -10.693043 -10.693043 0.00049440781 0.0012554874 -0.001230752 0.001458488 -10.693043 0 484400 -10.693043 -10.693043 -6.6645496e-05 -3.7267698e-05 -9.7380236e-05 -6.5288554e-05 -10.693043 0 484438 -10.693043 -10.693043 2.7387052e-07 1.2937162e-07 2.3712009e-07 4.5511984e-07 -10.693043 0 Loop time of 3.97739 on 1 procs for 716 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6930141054 -10.6930432626 -10.6930432626 Force two-norm initial, final = 0.0204585 1.57038e-08 Force max component initial, final = 0.0198928 3.94603e-09 Final line search alpha, max atom move = 0.5 1.97301e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1486 | 3.1486 | 3.1486 | 0.0 | 79.16 Neigh | 0.0021071 | 0.0021071 | 0.0021071 | 0.0 | 0.05 Comm | 0.27832 | 0.27832 | 0.27832 | 0.0 | 7.00 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0014017 | 0.0014017 | 0.0014017 | 0.0 | 0.04 Other | | 0.5467 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484438 -10.695269 -10.695269 -3.4105873 2.0601642 -0.61642489 -11.675501 -10.695269 0 484500 -10.695339 -10.695339 -0.22244972 0.31716507 -1.4148983 0.43038405 -10.695339 0 484600 -10.695342 -10.695342 -0.04845678 -0.10770949 -0.050880382 0.013219534 -10.695342 0 484700 -10.695342 -10.695342 -0.0013973098 -0.012372607 0.012234938 -0.0040542609 -10.695342 0 484800 -10.695343 -10.695343 0.013436624 0.016285486 0.016882377 0.0071420092 -10.695343 0 484900 -10.695343 -10.695343 0.025005844 0.025568006 0.023585403 0.025864122 -10.695343 0 485000 -10.695343 -10.695343 0.0090346325 0.0058336959 0.0069047604 0.014365441 -10.695343 0 485100 -10.695343 -10.695343 0.0011183414 0.00065156812 0.00064585185 0.0020576042 -10.695343 0 485144 -10.695343 -10.695343 -1.8645469e-07 -0.0001077113 0.00010853062 -1.3786839e-06 -10.695343 0 Loop time of 4.24605 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6952685648 -10.6953425292 -10.6953425292 Force two-norm initial, final = 0.0319267 7.0644e-07 Force max component initial, final = 0.0307765 2.86039e-07 Final line search alpha, max atom move = 0.5 1.4302e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6363 | 3.6363 | 3.6363 | 0.0 | 85.64 Neigh | 0.024747 | 0.024747 | 0.024747 | 0.0 | 0.58 Comm | 0.14368 | 0.14368 | 0.14368 | 0.0 | 3.38 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0013795 | 0.0013795 | 0.0013795 | 0.0 | 0.03 Other | | 0.4397 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 485144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485144 -10.698451 -10.698451 -4.9016482 2.2673239 -0.78155498 -16.190714 -10.698451 0 485200 -10.698584 -10.698584 -0.25519417 0.5501226 -0.64568705 -0.67001806 -10.698584 0 485300 -10.69859 -10.69859 0.51961784 0.4153452 0.58687577 0.55663254 -10.69859 0 485400 -10.69859 -10.69859 -0.12090088 -0.15464541 -0.077145393 -0.13091184 -10.69859 0 485500 -10.698591 -10.698591 -0.084138973 0.034805406 -0.09114161 -0.19608071 -10.698591 0 485600 -10.698591 -10.698591 0.091276235 0.080398055 0.078047747 0.1153829 -10.698591 0 485700 -10.698591 -10.698591 -0.0015291445 -0.00034942946 0.0017279838 -0.0059659877 -10.698591 0 485782 -10.698591 -10.698591 -1.9861127e-05 -5.2736146e-05 -0.0001209697 0.00011412246 -10.698591 0 Loop time of 3.8816 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.69845067 -10.6985906022 -10.6985906022 Force two-norm initial, final = 0.0440195 5.15061e-07 Force max component initial, final = 0.0426707 3.18744e-07 Final line search alpha, max atom move = 1 3.18744e-07 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1983 | 3.1983 | 3.1983 | 0.0 | 82.40 Neigh | 0.067805 | 0.067805 | 0.067805 | 0.0 | 1.75 Comm | 0.064058 | 0.064058 | 0.064058 | 0.0 | 1.65 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.00 Modify | 0.021692 | 0.021692 | 0.021692 | 0.0 | 0.56 Other | | 0.5296 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 485782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485782 -10.702559 -10.702559 -6.2123921 2.698451 -0.9706591 -20.364968 -10.702559 0 485800 -10.702746 -10.702746 0.51582912 0.64109649 0.39330766 0.51308321 -10.702746 0 485900 -10.702778 -10.702778 0.17483691 0.77193101 -0.079360725 -0.16805955 -10.702778 0 486000 -10.70278 -10.70278 0.28568489 0.42617045 0.27367342 0.15721081 -10.70278 0 486100 -10.702781 -10.702781 0.050874303 0.1535546 -0.038063385 0.037131695 -10.702781 0 486200 -10.702783 -10.702783 0.037325863 0.025349215 0.05827991 0.028348465 -10.702783 0 486300 -10.702783 -10.702783 0.0007266517 8.181792e-05 0.00033424739 0.0017638898 -10.702783 0 486400 -10.702783 -10.702783 0.00069689454 -0.00095269457 -0.0032680266 0.0063114047 -10.702783 0 486500 -10.702783 -10.702783 -0.00014648442 -0.00020884124 -0.00016058054 -7.0031476e-05 -10.702783 0 486521 -10.702783 -10.702783 -0.00033742658 -0.00040675497 -0.00032843225 -0.00027709253 -10.702783 0 Loop time of 4.4022 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7025587516 -10.702782688 -10.702782688 Force two-norm initial, final = 0.0553138 1.56266e-06 Force max component initial, final = 0.0536581 1.07134e-06 Final line search alpha, max atom move = 1 1.07134e-06 Iterations, force evaluations = 739 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8091 | 3.8091 | 3.8091 | 0.0 | 86.53 Neigh | 0.068628 | 0.068628 | 0.068628 | 0.0 | 1.56 Comm | 0.12066 | 0.12066 | 0.12066 | 0.0 | 2.74 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.01 Modify | 0.001461 | 0.001461 | 0.001461 | 0.0 | 0.03 Other | | 0.4021 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 486521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486521 -10.707559 -10.707559 -7.4920848 3.1693497 -1.4731004 -24.172504 -10.707559 0 486600 -10.707876 -10.707876 -0.31104868 -0.11914667 -0.42414261 -0.38985675 -10.707876 0 486700 -10.707878 -10.707878 0.017753919 0.0099315423 -0.11100937 0.15433958 -10.707878 0 486800 -10.707878 -10.707878 0.031927353 0.153668 0.011565714 -0.069451652 -10.707878 0 486900 -10.707879 -10.707879 0.0075545516 0.005346234 0.01190458 0.0054128411 -10.707879 0 487000 -10.707879 -10.707879 0.0080651661 0.022029852 0.0062590322 -0.0040933859 -10.707879 0 487100 -10.707879 -10.707879 0.0048084715 0.0070095457 0.0081058969 -0.0006900281 -10.707879 0 487180 -10.707879 -10.707879 -7.8549911e-05 -0.0018068748 0.00030881299 0.0012624121 -10.707879 0 Loop time of 4.01013 on 1 procs for 659 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7075587824 -10.7078790989 -10.7078790989 Force two-norm initial, final = 0.0656905 5.88434e-06 Force max component initial, final = 0.0636702 4.75719e-06 Final line search alpha, max atom move = 1 4.75719e-06 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4867 | 3.4867 | 3.4867 | 0.0 | 86.95 Neigh | 0.031137 | 0.031137 | 0.031137 | 0.0 | 0.78 Comm | 0.12611 | 0.12611 | 0.12611 | 0.0 | 3.14 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.042002 | 0.042002 | 0.042002 | 0.0 | 1.05 Other | | 0.324 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 487180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487180 -10.713371 -10.713371 -8.4717176 3.489839 -1.6250255 -27.279966 -10.713371 0 487200 -10.713727 -10.713727 0.17625229 -0.5589042 1.0013627 0.086298337 -10.713727 0 487300 -10.713783 -10.713783 -0.013331365 0.26978903 -0.50002766 0.19024453 -10.713783 0 487400 -10.713784 -10.713784 -0.096980176 -0.16997079 0.025159707 -0.14612945 -10.713784 0 487500 -10.713784 -10.713784 0.027731844 0.037985383 -0.21476411 0.25997426 -10.713784 0 487600 -10.713785 -10.713785 -0.0097267378 0.013801521 -0.02619961 -0.016782125 -10.713785 0 487700 -10.713785 -10.713785 -0.0090432143 -0.0099099258 -0.027149402 0.0099296843 -10.713785 0 487800 -10.713785 -10.713785 -0.0014387184 -0.0039341727 -0.0017527578 0.0013707755 -10.713785 0 487900 -10.713785 -10.713785 -0.00039271679 0.00055282933 -0.00029498267 -0.001435997 -10.713785 0 488000 -10.713785 -10.713785 -0.00089491477 -0.0019415004 -0.00016432847 -0.00057891539 -10.713785 0 488080 -10.713785 -10.713785 -0.00059749045 -0.00087819364 0.00059225829 -0.001506536 -10.713785 0 Loop time of 5.45614 on 1 procs for 900 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7133706228 -10.7137845629 -10.7137845629 Force two-norm initial, final = 0.074104 5.15402e-06 Force max component initial, final = 0.0718286 3.96686e-06 Final line search alpha, max atom move = 1 3.96686e-06 Iterations, force evaluations = 900 1797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7835 | 4.7835 | 4.7835 | 0.0 | 87.67 Neigh | 0.066518 | 0.066518 | 0.066518 | 0.0 | 1.22 Comm | 0.18442 | 0.18442 | 0.18442 | 0.0 | 3.38 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.0017374 | 0.0017374 | 0.0017374 | 0.0 | 0.03 Other | | 0.4197 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 488080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488080 -10.719839 -10.719839 -8.9660089 4.0663229 -1.6787141 -29.285635 -10.719839 0 488100 -10.720259 -10.720259 2.1682579 -0.1962756 1.7565868 4.9444625 -10.720259 0 488200 -10.720322 -10.720322 -0.56664973 -0.26865252 -0.70875409 -0.72254257 -10.720322 0 488300 -10.720322 -10.720322 0.010843192 -0.00033266437 0.0032916437 0.029570597 -10.720322 0 488400 -10.720322 -10.720322 0.018561178 0.015616238 0.0077014922 0.032365804 -10.720322 0 488500 -10.720322 -10.720322 0.00014096983 0.00056477407 0.0010713052 -0.0012131698 -10.720322 0 488600 -10.720322 -10.720322 -0.00026424981 -0.00055259547 -0.0010960644 0.00085591044 -10.720322 0 488691 -10.720322 -10.720322 -7.2553894e-05 -0.00012643341 -6.6186941e-05 -2.5041331e-05 -10.720322 0 Loop time of 3.71881 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 = -10.7198385471 -10.7203221507 -10.7203221507 Force two-norm initial, final = 0.0796565 4.48745e-07 Force max component initial, final = 0.0770778 3.32578e-07 Final line search alpha, max atom move = 1 3.32578e-07 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0568 | 3.0568 | 3.0568 | 0.0 | 82.20 Neigh | 0.049542 | 0.049542 | 0.049542 | 0.0 | 1.33 Comm | 0.11662 | 0.11662 | 0.11662 | 0.0 | 3.14 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.03 Other | | 0.4945 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 488691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488691 -10.726636 -10.726636 -9.380552 3.3789074 -1.5937315 -29.926832 -10.726636 0 488700 -10.726981 -10.726981 -1.6498907 -0.12079911 1.2758701 -6.104743 -10.726981 0 488800 -10.72713 -10.72713 0.34089869 -1.0790935 1.0166705 1.0851191 -10.72713 0 488900 -10.727143 -10.727143 0.34971698 0.93429912 0.092186363 0.022665469 -10.727143 0 489000 -10.727145 -10.727145 -0.22441132 -0.35025126 -0.29786974 -0.025112967 -10.727145 0 489100 -10.727147 -10.727147 0.028719474 0.037389542 0.017139041 0.031629839 -10.727147 0 489200 -10.727147 -10.727147 0.042127722 0.034449848 0.066317399 0.02561592 -10.727147 0 489300 -10.727147 -10.727147 0.0090621537 0.0051713857 0.018855629 0.0031594458 -10.727147 0 489400 -10.727147 -10.727147 3.5957875e-06 1.756076e-05 0.00022902147 -0.00023579487 -10.727147 0 489493 -10.727147 -10.727147 1.9541879e-07 3.208548e-07 2.3514461e-07 3.0256947e-08 -10.727147 0 Loop time of 4.853 on 1 procs for 802 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7266358421 -10.7271466477 -10.7271466477 Force two-norm initial, final = 0.081144 1.2656e-09 Force max component initial, final = 0.0787318 8.43625e-10 Final line search alpha, max atom move = 0.5 4.21812e-10 Iterations, force evaluations = 802 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0827 | 4.0827 | 4.0827 | 0.0 | 84.13 Neigh | 0.049565 | 0.049565 | 0.049565 | 0.0 | 1.02 Comm | 0.10663 | 0.10663 | 0.10663 | 0.0 | 2.20 Output | 0.020572 | 0.020572 | 0.020572 | 0.0 | 0.42 Modify | 0.021939 | 0.021939 | 0.021939 | 0.0 | 0.45 Other | | 0.5716 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489493 -10.733252 -10.733252 -8.9044726 2.8490546 -1.2811816 -28.281291 -10.733252 0 489500 -10.733563 -10.733563 -0.75957627 -1.2331015 -2.0202707 0.97464341 -10.733563 0 489600 -10.733711 -10.733711 -0.006074899 -0.096976313 -0.032929123 0.11168074 -10.733711 0 489700 -10.733712 -10.733712 1.8963397e-05 -0.011429549 -0.0042758882 0.015762327 -10.733712 0 489800 -10.733712 -10.733712 -0.00090449472 -0.0022993303 0.003586228 -0.0040003819 -10.733712 0 489900 -10.733712 -10.733712 0.0081843804 0.008489216 0.0085628579 0.0075010673 -10.733712 0 490000 -10.733712 -10.733712 -0.0016039273 -0.001499712 -0.0013134606 -0.0019986093 -10.733712 0 490100 -10.733712 -10.733712 2.1132659e-05 1.2903239e-05 1.633457e-05 3.4160168e-05 -10.733712 0 490108 -10.733712 -10.733712 7.0847841e-07 -2.9431097e-06 -4.6165988e-06 9.6851438e-06 -10.733712 0 Loop time of 3.77807 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7332523851 -10.7337122238 -10.7337122238 Force two-norm initial, final = 0.0765737 3.081e-08 Force max component initial, final = 0.074371 2.54711e-08 Final line search alpha, max atom move = 1 2.54711e-08 Iterations, force evaluations = 615 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0064 | 3.0064 | 3.0064 | 0.0 | 79.57 Neigh | 0.10992 | 0.10992 | 0.10992 | 0.0 | 2.91 Comm | 0.084221 | 0.084221 | 0.084221 | 0.0 | 2.23 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.041926 | 0.041926 | 0.041926 | 0.0 | 1.11 Other | | 0.5354 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 490108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490108 -10.738966 -10.738966 -7.5405208 1.8705829 -0.67904343 -23.813102 -10.738966 0 490200 -10.739294 -10.739294 -0.054891962 -0.09239696 -0.030205271 -0.042073656 -10.739294 0 490300 -10.739295 -10.739295 -0.025457774 0.0052343911 -0.025877589 -0.055730123 -10.739295 0 490400 -10.739295 -10.739295 0.0012024488 -0.003353497 0.030789421 -0.023828577 -10.739295 0 490500 -10.739295 -10.739295 -0.00010468311 -9.7140478e-05 -0.00059642126 0.0003795124 -10.739295 0 490600 -10.739295 -10.739295 -3.4621288e-05 -0.00028446255 4.9100664e-05 0.00013149802 -10.739295 0 490700 -10.739295 -10.739295 -1.8813248e-05 -2.4977823e-05 -3.5435224e-05 3.9733028e-06 -10.739295 0 490701 -10.739295 -10.739295 -1.6728517e-06 5.2507074e-06 -4.3157479e-06 -5.9535146e-06 -10.739295 0 Loop time of 3.59555 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7389663662 -10.7392953115 -10.7392953115 Force two-norm initial, final = 0.064336 2.43631e-08 Force max component initial, final = 0.0625968 1.56512e-08 Final line search alpha, max atom move = 1 1.56512e-08 Iterations, force evaluations = 593 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1536 | 3.1536 | 3.1536 | 0.0 | 87.71 Neigh | 0.073968 | 0.073968 | 0.073968 | 0.0 | 2.06 Comm | 0.058547 | 0.058547 | 0.058547 | 0.0 | 1.63 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.021523 | 0.021523 | 0.021523 | 0.0 | 0.60 Other | | 0.2877 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 490701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490701 -10.742957 -10.742957 -5.2016623 0.45119521 0.22238153 -16.278564 -10.742957 0 490800 -10.743111 -10.743111 -0.15011908 -0.21898222 -0.17422639 -0.057148641 -10.743111 0 490900 -10.743112 -10.743112 -0.1519907 -0.43645973 -0.060458845 0.040946465 -10.743112 0 491000 -10.743112 -10.743112 0.021663718 -0.044002168 0.030631756 0.078361565 -10.743112 0 491100 -10.743113 -10.743113 0.10244181 0.08355901 0.12551098 0.098255445 -10.743113 0 491200 -10.743113 -10.743113 0.011051982 -0.013261907 0.030334328 0.016083526 -10.743113 0 491300 -10.743113 -10.743113 -0.00045476994 -0.0029900511 0.0014683651 0.0001573761 -10.743113 0 491400 -10.743113 -10.743113 -0.00082159896 -0.001610451 -0.00020943232 -0.0006449136 -10.743113 0 491500 -10.743113 -10.743113 -9.5883447e-05 -0.0001057479 -4.0786651e-05 -0.00014111579 -10.743113 0 491515 -10.743113 -10.743113 8.7763169e-05 0.0001512305 0.00011417688 -2.1178746e-06 -10.743113 0 Loop time of 4.95126 on 1 procs for 814 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7429565414 -10.7431127173 -10.7431127173 Force two-norm initial, final = 0.0438826 5.96091e-07 Force max component initial, final = 0.0427774 3.97291e-07 Final line search alpha, max atom move = 1 3.97291e-07 Iterations, force evaluations = 814 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1893 | 4.1893 | 4.1893 | 0.0 | 84.61 Neigh | 0.067817 | 0.067817 | 0.067817 | 0.0 | 1.37 Comm | 0.15177 | 0.15177 | 0.15177 | 0.0 | 3.07 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.01 Modify | 0.0015683 | 0.0015683 | 0.0015683 | 0.0 | 0.03 Other | | 0.5405 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 491515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491515 -10.744517 -10.744517 -2.017922 -1.2738095 1.3603511 -6.1403075 -10.744517 0 491600 -10.744543 -10.744543 -0.058723597 -0.18870469 0.080223522 -0.067689623 -10.744543 0 491700 -10.744543 -10.744543 -0.043900082 -0.048159782 -0.05946079 -0.024079673 -10.744543 0 491800 -10.744543 -10.744543 0.005131112 -0.0060223803 -0.0038248672 0.025240584 -10.744543 0 491900 -10.744543 -10.744543 -0.00023539484 0.0029770858 0.0066088225 -0.010292093 -10.744543 0 492000 -10.744543 -10.744543 -0.00092620507 -0.0010545789 -0.0010104349 -0.00071360136 -10.744543 0 492100 -10.744543 -10.744543 -0.00036880408 -0.0010167986 -0.0033621008 0.0032724872 -10.744543 0 492200 -10.744543 -10.744543 0.00017631534 7.4529893e-05 0.00020617082 0.00024824531 -10.744543 0 492300 -10.744543 -10.744543 -2.8708332e-05 -2.0383875e-05 -5.9670897e-05 -6.0702225e-06 -10.744543 0 492308 -10.744543 -10.744543 1.0133146e-06 3.0279862e-05 -0.00013954626 0.00011230634 -10.744543 0 Loop time of 4.78367 on 1 procs for 793 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.744516527 -10.7445431394 -10.7445431394 Force two-norm initial, final = 0.0173487 4.86163e-07 Force max component initial, final = 0.0161323 3.66588e-07 Final line search alpha, max atom move = 1 3.66588e-07 Iterations, force evaluations = 793 1583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1686 | 4.1686 | 4.1686 | 0.0 | 87.14 Neigh | 0.022612 | 0.022612 | 0.022612 | 0.0 | 0.47 Comm | 0.12992 | 0.12992 | 0.12992 | 0.0 | 2.72 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0015538 | 0.0015538 | 0.0015538 | 0.0 | 0.03 Other | | 0.4608 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 492308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492308 -10.743379 -10.743379 1.5475765 -3.0286539 2.5488393 5.122544 -10.743379 0 492400 -10.743398 -10.743398 -0.0029599039 -0.040814021 0.17136465 -0.13943034 -10.743398 0 492500 -10.743399 -10.743399 -0.016923998 -0.018570968 0.020493255 -0.052694281 -10.743399 0 492600 -10.743399 -10.743399 0.025657213 0.017705694 0.046239568 0.013026377 -10.743399 0 492700 -10.743399 -10.743399 -0.0040916893 -0.0037113422 -0.0016825911 -0.0068811345 -10.743399 0 492800 -10.743399 -10.743399 0.00013402824 0.00019593241 6.6733934e-05 0.00013941839 -10.743399 0 492900 -10.743399 -10.743399 -8.1269347e-05 -1.2515898e-05 -7.0407387e-05 -0.00016088475 -10.743399 0 493000 -10.743399 -10.743399 7.943815e-07 -8.7452029e-08 1.8906798e-06 5.7991673e-07 -10.743399 0 493014 -10.743399 -10.743399 -1.1777427e-09 1.1922944e-08 6.926115e-08 -8.4717322e-08 -10.743399 0 Loop time of 4.24299 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7433790815 -10.7433988631 -10.7433988631 Force two-norm initial, final = 0.0173719 1.65782e-09 Force max component initial, final = 0.0134573 3.77223e-10 Final line search alpha, max atom move = 0.5 1.88612e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6165 | 3.6165 | 3.6165 | 0.0 | 85.24 Neigh | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.03 Comm | 0.18822 | 0.18822 | 0.18822 | 0.0 | 4.44 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.0013783 | 0.0013783 | 0.0013783 | 0.0 | 0.03 Other | | 0.4356 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 493014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493014 -10.739898 -10.739898 4.8078435 -4.4869794 3.5221375 15.388372 -10.739898 0 493100 -10.740025 -10.740025 -0.066697033 -0.40627488 0.30211358 -0.095929794 -10.740025 0 493200 -10.740026 -10.740026 0.037552587 0.017835574 -0.0010168462 0.095839033 -10.740026 0 493300 -10.740026 -10.740026 0.018011381 0.043080094 -0.021690349 0.032644397 -10.740026 0 493400 -10.740026 -10.740026 0.0023104589 0.0053158356 -0.00045200377 0.0020675449 -10.740026 0 493500 -10.740026 -10.740026 0.00095989557 0.0001636506 0.0017087186 0.0010073175 -10.740026 0 493600 -10.740026 -10.740026 2.6863214e-05 -1.0834393e-05 5.9735306e-05 3.168873e-05 -10.740026 0 493649 -10.740026 -10.740026 -4.4199605e-06 1.3350232e-06 -9.692458e-06 -4.9024466e-06 -10.740026 0 Loop time of 3.84561 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7398984757 -10.7400256352 -10.7400256352 Force two-norm initial, final = 0.0440863 3.21683e-08 Force max component initial, final = 0.0404288 2.54664e-08 Final line search alpha, max atom move = 1 2.54664e-08 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3108 | 3.3108 | 3.3108 | 0.0 | 86.09 Neigh | 0.021634 | 0.021634 | 0.021634 | 0.0 | 0.56 Comm | 0.10033 | 0.10033 | 0.10033 | 0.0 | 2.61 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.03 Other | | 0.4115 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 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 : 493649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493649 -10.734855 -10.734855 7.2078663 -5.4174808 4.100235 22.940845 -10.734855 0 493700 -10.73511 -10.73511 1.7604368 1.0309626 2.4349344 1.8154135 -10.73511 0 493800 -10.735122 -10.735122 -0.019216085 -0.0019323646 -0.038418256 -0.017297634 -10.735122 0 493900 -10.735123 -10.735123 0.0033289566 0.0071511644 0.00092292158 0.0019127837 -10.735123 0 494000 -10.735123 -10.735123 -9.6532875e-05 -0.00016180801 0.0007197304 -0.00084752101 -10.735123 0 494064 -10.735123 -10.735123 0.00033014161 0.00015979665 0.00010818988 0.00072243828 -10.735123 0 Loop time of 2.50978 on 1 procs for 415 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7348549664 -10.7351225951 -10.7351225951 Force two-norm initial, final = 0.0642993 2.34963e-06 Force max component initial, final = 0.0602815 1.89819e-06 Final line search alpha, max atom move = 1 1.89819e-06 Iterations, force evaluations = 415 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2865 | 2.2865 | 2.2865 | 0.0 | 91.10 Neigh | 0.0032692 | 0.0032692 | 0.0032692 | 0.0 | 0.13 Comm | 0.014864 | 0.014864 | 0.014864 | 0.0 | 0.59 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.00 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.03 Other | | 0.2043 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494064 -10.729118 -10.729118 8.6082037 -5.8554556 4.3162062 27.363861 -10.729118 0 494100 -10.729462 -10.729462 -0.0024885917 -0.2742423 -0.39824367 0.66502019 -10.729462 0 494200 -10.729483 -10.729483 -0.045824131 -0.25311002 0.12157858 -0.0059409611 -10.729483 0 494300 -10.729483 -10.729483 6.3652555e-05 -0.006214278 -0.014813595 0.021218831 -10.729483 0 494400 -10.729483 -10.729483 -0.0011662187 0.00039467919 -0.0011441913 -0.0027491441 -10.729483 0 494500 -10.729483 -10.729483 -0.00064109802 0.001983884 -0.0025355951 -0.001371583 -10.729483 0 494600 -10.729483 -10.729483 -4.0748004e-06 -4.650358e-06 9.6535236e-07 -8.5393955e-06 -10.729483 0 494700 -10.729483 -10.729483 -5.0383222e-07 -2.2276309e-07 -9.738336e-07 -3.1489997e-07 -10.729483 0 494781 -10.729483 -10.729483 2.9446425e-09 -1.1145887e-08 1.1346407e-08 8.6334083e-09 -10.729483 0 Loop time of 4.67468 on 1 procs for 717 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 = -10.729117641 -10.7294834902 -10.7294834902 Force two-norm initial, final = 0.0760739 4.82106e-11 Force max component initial, final = 0.0719232 2.98298e-11 Final line search alpha, max atom move = 1 2.98298e-11 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8919 | 3.8919 | 3.8919 | 0.0 | 83.26 Neigh | 0.10213 | 0.10213 | 0.10213 | 0.0 | 2.18 Comm | 0.17937 | 0.17937 | 0.17937 | 0.0 | 3.84 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.063752 | 0.063752 | 0.063752 | 0.0 | 1.36 Other | | 0.4373 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 494781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494781 -10.723402 -10.723402 8.6680395 -6.0009507 4.0933018 27.911767 -10.723402 0 494800 -10.723733 -10.723733 -2.018321 -5.7715391 -0.22832178 -0.055102109 -10.723733 0 494900 -10.723782 -10.723782 0.08910841 -0.083173666 0.19101711 0.15948178 -10.723782 0 495000 -10.723782 -10.723782 0.072599822 0.23109888 -0.11676592 0.10346651 -10.723782 0 495100 -10.723782 -10.723782 0.0440404 0.054459123 0.093462548 -0.015800472 -10.723782 0 495200 -10.723783 -10.723783 0.0070190125 0.033220802 0.022659386 -0.034823151 -10.723783 0 495300 -10.723783 -10.723783 -0.00014262173 0.00014309815 0.0004680188 -0.0010389821 -10.723783 0 495337 -10.723783 -10.723783 -0.00068895244 -0.00053674938 -0.00076100777 -0.00076910016 -10.723783 0 Loop time of 3.58289 on 1 procs for 556 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 = -10.7234017552 -10.7237825906 -10.7237825906 Force two-norm initial, final = 0.0775223 3.35957e-06 Force max component initial, final = 0.0733875 2.02204e-06 Final line search alpha, max atom move = 1 2.02204e-06 Iterations, force evaluations = 556 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1777 | 3.1777 | 3.1777 | 0.0 | 88.69 Neigh | 0.029064 | 0.029064 | 0.029064 | 0.0 | 0.81 Comm | 0.021652 | 0.021652 | 0.021652 | 0.0 | 0.60 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.03 Other | | 0.3531 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 495337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495337 -10.718135 -10.718135 7.9893107 -5.502612 3.6793094 25.791235 -10.718135 0 495400 -10.718466 -10.718466 -0.35607134 -0.34347674 -0.47175586 -0.25298142 -10.718466 0 495500 -10.71847 -10.71847 -0.12393896 -0.19857725 -0.11574157 -0.057498044 -10.71847 0 495600 -10.718471 -10.718471 0.026524748 0.031926272 0.14960101 -0.10195304 -10.718471 0 495700 -10.718471 -10.718471 -0.32266899 -0.37395408 -0.36970328 -0.22434961 -10.718471 0 495800 -10.718471 -10.718471 -0.0006619041 -0.0026239545 0.0010774572 -0.00043921499 -10.718471 0 495900 -10.718471 -10.718471 -0.00050382922 0.00057871633 -0.00098439292 -0.0011058111 -10.718471 0 495973 -10.718471 -10.718471 -3.5995751e-05 -3.884069e-05 -2.6137955e-05 -4.3008607e-05 -10.718471 0 Loop time of 4.07822 on 1 procs for 636 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7181353732 -10.7184714936 -10.7184714936 Force two-norm initial, final = 0.0716328 1.71438e-07 Force max component initial, final = 0.0678359 1.13116e-07 Final line search alpha, max atom move = 1 1.13116e-07 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5267 | 3.5267 | 3.5267 | 0.0 | 86.48 Neigh | 0.044764 | 0.044764 | 0.044764 | 0.0 | 1.10 Comm | 0.17534 | 0.17534 | 0.17534 | 0.0 | 4.30 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.03 Other | | 0.33 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 495973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495973 -10.713581 -10.713581 7.2094503 -4.5477056 3.1178619 23.058195 -10.713581 0 496000 -10.713825 -10.713825 -0.15288398 -0.60256504 -0.18498995 0.32890305 -10.713825 0 496100 -10.713842 -10.713842 -0.070504617 -0.04624796 -0.079870468 -0.085395425 -10.713842 0 496200 -10.713842 -10.713842 -0.041790329 -0.14111324 -0.018989028 0.034731279 -10.713842 0 496300 -10.713842 -10.713842 -0.0081027872 -0.010653128 -0.0011100079 -0.012545226 -10.713842 0 496400 -10.713842 -10.713842 0.033058157 -0.0025000332 0.041312825 0.060361679 -10.713842 0 496500 -10.713842 -10.713842 -0.0017967384 0.0081633287 -0.00012545097 -0.013428093 -10.713842 0 496600 -10.713842 -10.713842 -0.0035673625 0.0047932804 -0.019890021 0.0043946531 -10.713842 0 496700 -10.713842 -10.713842 0.0028013702 0.0030173123 0.001979448 0.0034073504 -10.713842 0 496800 -10.713842 -10.713842 0.00017188968 8.3254325e-05 -0.00013788018 0.00057029489 -10.713842 0 496900 -10.713842 -10.713842 2.7074721e-05 -6.3701634e-05 0.000121629 2.3296797e-05 -10.713842 0 496920 -10.713842 -10.713842 2.7067408e-05 0.00020199393 -0.00012322636 2.434655e-06 -10.713842 0 Loop time of 6.08019 on 1 procs for 947 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.713580609 -10.7138424285 -10.7138424285 Force two-norm initial, final = 0.0637645 6.28681e-07 Force max component initial, final = 0.0606679 5.3167e-07 Final line search alpha, max atom move = 1 5.3167e-07 Iterations, force evaluations = 947 1889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3111 | 5.3111 | 5.3111 | 0.0 | 87.35 Neigh | 0.027903 | 0.027903 | 0.027903 | 0.0 | 0.46 Comm | 0.16926 | 0.16926 | 0.16926 | 0.0 | 2.78 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.01 Modify | 0.02228 | 0.02228 | 0.02228 | 0.0 | 0.37 Other | | 0.5494 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496920 -10.709874 -10.709874 5.8246476 -4.0756599 2.3474234 19.202179 -10.709874 0 497000 -10.710048 -10.710048 0.010178567 0.31339575 0.37129636 -0.65415641 -10.710048 0 497100 -10.710053 -10.710053 0.15195232 -0.010705207 0.52936929 -0.062807111 -10.710053 0 497200 -10.710055 -10.710055 0.03181552 0.2926153 0.059131645 -0.25630038 -10.710055 0 497300 -10.710057 -10.710057 -0.094161067 -0.029862587 -0.14284301 -0.1097776 -10.710057 0 497400 -10.710057 -10.710057 -0.07168369 -0.098290429 -0.064901094 -0.051859547 -10.710057 0 497500 -10.710057 -10.710057 -0.036828389 -0.032729719 -0.069985012 -0.0077704365 -10.710057 0 497600 -10.710057 -10.710057 -0.029944837 -0.036140682 -0.029019774 -0.024674055 -10.710057 0 497700 -10.710057 -10.710057 -0.0019300398 -0.002557527 -0.0021583421 -0.0010742502 -10.710057 0 497800 -10.710057 -10.710057 0.00031987451 0.00025961736 0.00031310054 0.00038690563 -10.710057 0 497856 -10.710057 -10.710057 3.5481577e-05 -5.8918187e-05 -2.5894308e-05 0.00019125722 -10.710057 0 Loop time of 6.0143 on 1 procs for 936 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 = -10.7098743224 -10.7100570669 -10.7100570669 Force two-norm initial, final = 0.0531426 5.32749e-07 Force max component initial, final = 0.0505379 5.03354e-07 Final line search alpha, max atom move = 1 5.03354e-07 Iterations, force evaluations = 936 1871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.155 | 5.155 | 5.155 | 0.0 | 85.71 Neigh | 0.025782 | 0.025782 | 0.025782 | 0.0 | 0.43 Comm | 0.089386 | 0.089386 | 0.089386 | 0.0 | 1.49 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.01 Modify | 0.022301 | 0.022301 | 0.022301 | 0.0 | 0.37 Other | | 0.7215 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497856 -10.707099 -10.707099 4.9624893 -2.4877326 1.9982498 15.376951 -10.707099 0 497900 -10.707207 -10.707207 1.1926381 1.3552418 0.51985991 1.7028125 -10.707207 0 498000 -10.70721 -10.70721 -0.032118748 -0.18853841 -0.08160802 0.17379018 -10.70721 0 498100 -10.707211 -10.707211 -0.037160654 0.063880126 -0.030935418 -0.14442667 -10.707211 0 498200 -10.707211 -10.707211 0.10256301 0.095790852 0.10009901 0.11179917 -10.707211 0 498300 -10.707211 -10.707211 -0.0013074428 5.2395936e-05 -0.0027634925 -0.0012112319 -10.707211 0 498400 -10.707211 -10.707211 -2.015462e-05 -6.2356079e-05 2.2218031e-05 -2.0325811e-05 -10.707211 0 498415 -10.707211 -10.707211 5.3628104e-05 0.00011069473 -4.1840726e-05 9.2030303e-05 -10.707211 0 Loop time of 3.56277 on 1 procs for 559 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7070989537 -10.7072108768 -10.7072108768 Force two-norm initial, final = 0.0421732 4.09355e-07 Force max component initial, final = 0.040481 2.91486e-07 Final line search alpha, max atom move = 1 2.91486e-07 Iterations, force evaluations = 559 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.007 | 3.007 | 3.007 | 0.0 | 84.40 Neigh | 0.025826 | 0.025826 | 0.025826 | 0.0 | 0.72 Comm | 0.11195 | 0.11195 | 0.11195 | 0.0 | 3.14 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.021724 | 0.021724 | 0.021724 | 0.0 | 0.61 Other | | 0.396 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498415 -10.705273 -10.705273 3.22414 -1.5885739 1.1768908 10.084103 -10.705273 0 498500 -10.705323 -10.705323 0.011993468 0.0090461905 0.0075856966 0.019348516 -10.705323 0 498600 -10.705323 -10.705323 0.0047747217 0.0086788585 0.0015787818 0.0040665249 -10.705323 0 498700 -10.705323 -10.705323 -0.00093094024 -0.0045311306 0.0075766708 -0.0058383609 -10.705323 0 498800 -10.705323 -10.705323 0.00022396509 0.0011597476 -0.00071127405 0.00022342168 -10.705323 0 498900 -10.705323 -10.705323 0.00011491212 -0.00022092132 0.00044131215 0.00012434554 -10.705323 0 499000 -10.705323 -10.705323 -0.00041997097 -0.0001777582 -0.00063279623 -0.0004493585 -10.705323 0 499100 -10.705323 -10.705323 4.2964237e-05 6.7826457e-05 1.7370752e-05 4.3695504e-05 -10.705323 0 499200 -10.705323 -10.705323 -3.224212e-05 -4.9561749e-05 -6.8097924e-05 2.0933313e-05 -10.705323 0 499300 -10.705323 -10.705323 -9.1156863e-06 -2.0671295e-05 -8.3408091e-06 1.6650454e-06 -10.705323 0 499400 -10.705323 -10.705323 -7.319438e-06 -1.1077622e-05 3.488121e-06 -1.4368813e-05 -10.705323 0 499470 -10.705323 -10.705323 1.5318931e-07 -2.9066695e-08 1.2315998e-08 4.7631862e-07 -10.705323 0 Loop time of 6.7255 on 1 procs for 1055 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7052726133 -10.7053229358 -10.7053229358 Force two-norm initial, final = 0.0276199 2.87299e-09 Force max component initial, final = 0.026553 1.25421e-09 Final line search alpha, max atom move = 0.5 6.27107e-10 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.81 | 5.81 | 5.81 | 0.0 | 86.39 Neigh | 0.020667 | 0.020667 | 0.020667 | 0.0 | 0.31 Comm | 0.17654 | 0.17654 | 0.17654 | 0.0 | 2.62 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.0020597 | 0.0020597 | 0.0020597 | 0.0 | 0.03 Other | | 0.7159 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499470 -10.704377 -10.704377 1.2858707 -0.99830411 0.17395786 4.6819583 -10.704377 0 499500 -10.704388 -10.704388 0.1325799 0.11620926 0.16031008 0.12122035 -10.704388 0 499600 -10.704388 -10.704388 -0.012328776 0.031742821 0.0034987634 -0.072227911 -10.704388 0 499700 -10.704388 -10.704388 0.01039577 0.03371801 0.028746334 -0.031277034 -10.704388 0 499800 -10.704389 -10.704389 0.010831401 0.012059616 0.037671742 -0.017237155 -10.704389 0 499900 -10.704389 -10.704389 -0.00054769747 -0.010292176 0.00068684044 0.0079622432 -10.704389 0 500000 -10.704389 -10.704389 -0.00021606249 -0.014191533 0.010957802 0.0025855437 -10.704389 0 500100 -10.704389 -10.704389 -3.8156343e-05 -0.00054259976 -0.00093233341 0.0013604641 -10.704389 0 500200 -10.704389 -10.704389 -0.00046240138 -0.00086057445 -0.00089970281 0.00037307313 -10.704389 0 500300 -10.704389 -10.704389 4.168556e-05 -0.00027839937 3.1803875e-05 0.00037165218 -10.704389 0 500400 -10.704389 -10.704389 4.6355823e-07 6.462962e-07 -1.1735424e-07 8.6173272e-07 -10.704389 0 500483 -10.704389 -10.704389 9.0370354e-09 -4.9897737e-12 -1.6365163e-08 4.348126e-08 -10.704389 0 Loop time of 6.4084 on 1 procs for 1013 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7043765475 -10.7043886733 -10.7043886733 Force two-norm initial, final = 0.0129076 1.26036e-10 Force max component initial, final = 0.0123301 1.14508e-10 Final line search alpha, max atom move = 1 1.14508e-10 Iterations, force evaluations = 1013 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6094 | 5.6094 | 5.6094 | 0.0 | 87.53 Neigh | 0.0021257 | 0.0021257 | 0.0021257 | 0.0 | 0.03 Comm | 0.25218 | 0.25218 | 0.25218 | 0.0 | 3.94 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.01 Modify | 0.0022535 | 0.0022535 | 0.0022535 | 0.0 | 0.04 Other | | 0.5421 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500483 -10.704424 -10.704424 -0.25320788 -0.17196456 -0.081290808 -0.50636827 -10.704424 0 500500 -10.704425 -10.704425 -0.025313646 -0.028509767 -0.041359393 -0.006071779 -10.704425 0 500600 -10.704425 -10.704425 -0.042310465 -0.028721002 -0.037423333 -0.060787061 -10.704425 0 500700 -10.704425 -10.704425 -0.025561118 0.018342589 -0.038335312 -0.056690632 -10.704425 0 500800 -10.704425 -10.704425 -0.020765336 -0.03364036 -0.03746516 0.0088095105 -10.704425 0 500900 -10.704425 -10.704425 0.00062531774 -0.00057975006 -4.5511794e-05 0.0025012151 -10.704425 0 501000 -10.704425 -10.704425 0.00070515871 -0.0022213488 0.0034059271 0.00093089782 -10.704425 0 501100 -10.704425 -10.704425 -3.5149303e-06 -1.1935767e-05 5.6757867e-06 -4.2848106e-06 -10.704425 0 501199 -10.704425 -10.704425 5.1621003e-08 -4.3210694e-08 7.1960373e-08 1.2611333e-07 -10.704425 0 Loop time of 4.52721 on 1 procs for 716 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7044237859 -10.7044251336 -10.7044251336 Force two-norm initial, final = 0.00164561 6.7338e-09 Force max component initial, final = 0.00133362 1.50635e-09 Final line search alpha, max atom move = 0.5 7.53177e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9105 | 3.9105 | 3.9105 | 0.0 | 86.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2044 | 0.2044 | 0.2044 | 0.0 | 4.51 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0014191 | 0.0014191 | 0.0014191 | 0.0 | 0.03 Other | | 0.4107 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501199 -10.705421 -10.705421 -1.5627958 0.79781423 -0.26105743 -5.2251442 -10.705421 0 501200 -10.705422 -10.705422 0.74756434 1.2564623 0.89166152 0.094569205 -10.705422 0 501300 -10.705435 -10.705435 0.046275216 0.042044108 0.047032997 0.049748543 -10.705435 0 501400 -10.705435 -10.705435 -0.016999023 -0.011191669 0.00091617521 -0.040721576 -10.705435 0 501500 -10.705435 -10.705435 -0.0023894974 -0.0089888833 -0.0067727643 0.0085931554 -10.705435 0 501600 -10.705435 -10.705435 -0.0007346474 -0.0028346803 -0.00071048506 0.0013412232 -10.705435 0 501700 -10.705435 -10.705435 7.5040865e-05 6.1883539e-05 3.7732854e-06 0.00015946577 -10.705435 0 501800 -10.705435 -10.705435 3.3368313e-07 1.015986e-06 1.4423479e-06 -1.4572845e-06 -10.705435 0 501812 -10.705435 -10.705435 1.4326919e-05 -2.4000757e-06 1.9740768e-05 2.5640065e-05 -10.705435 0 Loop time of 3.91039 on 1 procs for 613 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7054209885 -10.7054345779 -10.7054345779 Force two-norm initial, final = 0.0142104 8.61443e-08 Force max component initial, final = 0.0137613 6.7528e-08 Final line search alpha, max atom move = 1 6.7528e-08 Iterations, force evaluations = 613 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3719 | 3.3719 | 3.3719 | 0.0 | 86.23 Neigh | 0.02252 | 0.02252 | 0.02252 | 0.0 | 0.58 Comm | 0.11779 | 0.11779 | 0.11779 | 0.0 | 3.01 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.021613 | 0.021613 | 0.021613 | 0.0 | 0.55 Other | | 0.3764 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 501812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501812 -10.707354 -10.707354 -3.0070263 1.712499 -1.1516223 -9.5819557 -10.707354 0 501900 -10.707402 -10.707402 -0.090605036 -0.1901627 -0.018812843 -0.062839562 -10.707402 0 502000 -10.707402 -10.707402 -4.3776868e-05 0.014972383 -0.083462292 0.068358578 -10.707402 0 502100 -10.707402 -10.707402 0.0090608589 -0.0030676824 0.002232238 0.028018021 -10.707402 0 502200 -10.707402 -10.707402 -0.0035113647 -0.004199967 0.0026398336 -0.0089739607 -10.707402 0 502300 -10.707402 -10.707402 0.00058090075 -0.0009905672 0.00024356612 0.0024897033 -10.707402 0 502400 -10.707402 -10.707402 7.9466357e-05 0.0024338475 -0.00074962662 -0.0014458218 -10.707402 0 502500 -10.707402 -10.707402 -0.0011073302 -0.0041191412 -0.0011597741 0.0019569248 -10.707402 0 502600 -10.707402 -10.707402 6.2687347e-05 -0.00014653044 0.00028596128 4.8631207e-05 -10.707402 0 502700 -10.707402 -10.707402 0.00032820717 0.00046454058 0.00019225528 0.00032782565 -10.707402 0 502737 -10.707402 -10.707402 0.00013302597 9.8434815e-05 6.1255864e-06 0.0002945175 -10.707402 0 Loop time of 5.82492 on 1 procs for 925 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 = -10.7073537867 -10.7074022819 -10.7074022819 Force two-norm initial, final = 0.0263509 8.21326e-07 Force max component initial, final = 0.0252339 7.7561e-07 Final line search alpha, max atom move = 1 7.7561e-07 Iterations, force evaluations = 925 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8344 | 4.8344 | 4.8344 | 0.0 | 83.00 Neigh | 0.045779 | 0.045779 | 0.045779 | 0.0 | 0.79 Comm | 0.25109 | 0.25109 | 0.25109 | 0.0 | 4.31 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.0018375 | 0.0018375 | 0.0018375 | 0.0 | 0.03 Other | | 0.6915 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 502737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502737 -10.710207 -10.710207 -4.3672632 2.5330617 -1.6832646 -13.951587 -10.710207 0 502800 -10.710309 -10.710309 0.067607471 0.094661026 0.085042198 0.023119189 -10.710309 0 502900 -10.710311 -10.710311 -0.00081121879 -0.0045642939 -0.0048064926 0.0069371301 -10.710311 0 503000 -10.710311 -10.710311 0.00026663389 -0.002143943 0.001133225 0.0018106197 -10.710311 0 503092 -10.710311 -10.710311 1.2610303e-07 -1.4639836e-06 2.5581399e-06 -7.1584717e-07 -10.710311 0 Loop time of 2.26268 on 1 procs for 355 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7102071702 -10.7103109042 -10.7103109042 Force two-norm initial, final = 0.0383852 1.16481e-07 Force max component initial, final = 0.0367359 2.48882e-08 Final line search alpha, max atom move = 0.5 1.24441e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5541 | 1.5541 | 1.5541 | 0.0 | 68.69 Neigh | 0.068491 | 0.068491 | 0.068491 | 0.0 | 3.03 Comm | 0.054502 | 0.054502 | 0.054502 | 0.0 | 2.41 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.03 Other | | 0.5848 | | | 25.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503092 -10.713964 -10.713964 -5.4271492 3.717321 -2.1455528 -17.853216 -10.713964 0 503100 -10.714079 -10.714079 0.84337271 1.0001955 0.995964 0.53395866 -10.714079 0 503200 -10.714136 -10.714136 -0.40135927 -0.56129065 -0.32730526 -0.31548188 -10.714136 0 503300 -10.714136 -10.714136 -0.054737127 -0.10707454 -0.062058005 0.0049211694 -10.714136 0 503400 -10.714136 -10.714136 -0.0077259936 -0.021012213 -0.028327464 0.026161696 -10.714136 0 503500 -10.714136 -10.714136 0.014004597 0.017638551 0.019156779 0.0052184617 -10.714136 0 503600 -10.714136 -10.714136 0.0017127741 0.00044702646 0.0014959114 0.0031953843 -10.714136 0 503700 -10.714136 -10.714136 -5.7891079e-06 -0.0013115102 -0.0003601242 0.0016542671 -10.714136 0 503800 -10.714136 -10.714136 -0.00042016813 -0.00052063898 -0.00055068217 -0.00018918322 -10.714136 0 503878 -10.714136 -10.714136 -8.5112528e-05 -0.00017376236 -0.00021734208 0.00013576686 -10.714136 0 Loop time of 5.0182 on 1 procs for 786 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7139635207 -10.7141358309 -10.7141358309 Force two-norm initial, final = 0.049351 8.17992e-07 Force max component initial, final = 0.0469996 5.72041e-07 Final line search alpha, max atom move = 1 5.72041e-07 Iterations, force evaluations = 786 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.41 | 4.41 | 4.41 | 0.0 | 87.88 Neigh | 0.046109 | 0.046109 | 0.046109 | 0.0 | 0.92 Comm | 0.14779 | 0.14779 | 0.14779 | 0.0 | 2.95 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.0015862 | 0.0015862 | 0.0015862 | 0.0 | 0.03 Other | | 0.4125 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503878 -10.718544 -10.718544 -6.807082 3.8117758 -2.8190715 -21.41395 -10.718544 0 503900 -10.718773 -10.718773 -0.090650805 -0.10405883 -0.47712628 0.30923269 -10.718773 0 504000 -10.718788 -10.718788 0.36684212 0.88701517 0.072828273 0.14068292 -10.718788 0 504100 -10.718793 -10.718793 0.0025461434 -0.18410879 0.10463338 0.087113834 -10.718793 0 504200 -10.718794 -10.718794 -0.022766758 0.10628978 -0.23228767 0.057697616 -10.718794 0 504300 -10.718796 -10.718796 0.014759766 0.023757423 0.02962507 -0.0091031943 -10.718796 0 504400 -10.718796 -10.718796 0.012631413 0.0085909185 0.0055106712 0.023792651 -10.718796 0 504500 -10.718796 -10.718796 -0.0051816282 -0.017354629 -0.013336917 0.015146662 -10.718796 0 504600 -10.718796 -10.718796 0.00040018997 0.0024197694 0.00085860895 -0.0020778084 -10.718796 0 504700 -10.718796 -10.718796 -0.00034245638 -0.00047672827 0.0001458296 -0.00069647048 -10.718796 0 504800 -10.718796 -10.718796 -0.0001126996 -0.00030705393 -5.9207864e-05 2.8162984e-05 -10.718796 0 504820 -10.718796 -10.718796 -1.1556583e-05 -3.168621e-05 0.00012904955 -0.00013203309 -10.718796 0 Loop time of 6.03773 on 1 procs for 942 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 = -10.7185441737 -10.7187957004 -10.7187957004 Force two-norm initial, final = 0.0589605 4.95622e-07 Force max component initial, final = 0.0563589 3.47505e-07 Final line search alpha, max atom move = 1 3.47505e-07 Iterations, force evaluations = 942 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7333 | 4.7333 | 4.7333 | 0.0 | 78.40 Neigh | 0.028952 | 0.028952 | 0.028952 | 0.0 | 0.48 Comm | 0.23297 | 0.23297 | 0.23297 | 0.0 | 3.86 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.01 Modify | 0.01867 | 0.01867 | 0.01867 | 0.0 | 0.31 Other | | 1.023 | | | 16.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504820 -10.72381 -10.72381 -7.6084965 4.401899 -3.2919701 -23.935419 -10.72381 0 504900 -10.724116 -10.724116 -0.72378737 -0.63808956 0.31242412 -1.8456967 -10.724116 0 505000 -10.724129 -10.724129 -0.15619634 -0.18653128 -0.10555181 -0.17650593 -10.724129 0 505100 -10.724129 -10.724129 0.0042751301 -0.06205169 0.056849358 0.018027723 -10.724129 0 505200 -10.724129 -10.724129 0.0078654432 0.0077956165 0.01532687 0.00047384288 -10.724129 0 505300 -10.724129 -10.724129 -0.0008813322 0.0001996326 0.0006278662 -0.0034714954 -10.724129 0 505357 -10.724129 -10.724129 0.00016512823 -0.0003973218 0.0008261042 6.6602282e-05 -10.724129 0 Loop time of 3.41872 on 1 procs for 537 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7238102817 -10.7241288985 -10.7241288985 Force two-norm initial, final = 0.0660184 2.44782e-06 Force max component initial, final = 0.0629753 2.17292e-06 Final line search alpha, max atom move = 1 2.17292e-06 Iterations, force evaluations = 537 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6668 | 2.6668 | 2.6668 | 0.0 | 78.01 Neigh | 0.0073369 | 0.0073369 | 0.0073369 | 0.0 | 0.21 Comm | 0.12971 | 0.12971 | 0.12971 | 0.0 | 3.79 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.017977 | 0.017977 | 0.017977 | 0.0 | 0.53 Other | | 0.5967 | | | 17.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505357 -10.729481 -10.729481 -7.7693313 5.2223737 -3.5415123 -24.988855 -10.729481 0 505400 -10.729817 -10.729817 -3.4494565 -5.7482199 -2.3596772 -2.2404726 -10.729817 0 505500 -10.729833 -10.729833 -0.012898292 -0.0073269558 -0.019899607 -0.011468312 -10.729833 0 505600 -10.729833 -10.729833 -0.00020814205 0.0015704966 -0.0017087859 -0.00048613677 -10.729833 0 505700 -10.729833 -10.729833 5.8131598e-07 3.0725204e-05 -8.1112801e-06 -2.0869976e-05 -10.729833 0 505717 -10.729833 -10.729833 1.5148698e-07 -6.2370941e-07 6.7453962e-06 -5.6672259e-06 -10.729833 0 Loop time of 2.35376 on 1 procs for 360 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7294812182 -10.7298331876 -10.7298331876 Force two-norm initial, final = 0.0692748 8.96644e-08 Force max component initial, final = 0.0657243 2.07172e-08 Final line search alpha, max atom move = 0.5 1.03586e-08 Iterations, force evaluations = 360 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.069 | 2.069 | 2.069 | 0.0 | 87.90 Neigh | 0.029918 | 0.029918 | 0.029918 | 0.0 | 1.27 Comm | 0.034066 | 0.034066 | 0.034066 | 0.0 | 1.45 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.03 Other | | 0.2199 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 505717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505717 -10.735114 -10.735114 -7.5199175 5.3379094 -3.7326415 -24.165021 -10.735114 0 505800 -10.735431 -10.735431 0.36559537 0.11376576 0.38698184 0.59603852 -10.735431 0 505900 -10.735442 -10.735442 -0.20248196 -0.0975078 -0.20640079 -0.30353728 -10.735442 0 506000 -10.735446 -10.735446 -0.057390495 0.14023036 0.23263692 -0.54503877 -10.735446 0 506100 -10.735447 -10.735447 0.16203534 0.27644491 -0.024084713 0.23374583 -10.735447 0 506200 -10.735447 -10.735447 0.0079678394 0.01025115 0.0030308568 0.010621512 -10.735447 0 506300 -10.735447 -10.735447 0.002462833 -0.0030689459 0.0075579798 0.0028994649 -10.735447 0 506400 -10.735447 -10.735447 0.00029366237 -8.8356523e-05 0.00089520409 7.4139535e-05 -10.735447 0 506459 -10.735447 -10.735447 -1.1833851e-05 -5.905199e-06 -1.4335917e-05 -1.5260436e-05 -10.735447 0 Loop time of 4.74615 on 1 procs for 742 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7351141569 -10.7354469415 -10.7354469415 Force two-norm initial, final = 0.0672677 5.28645e-07 Force max component initial, final = 0.0635356 1.08409e-07 Final line search alpha, max atom move = 0.5 5.42044e-08 Iterations, force evaluations = 742 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9656 | 3.9656 | 3.9656 | 0.0 | 83.55 Neigh | 0.029774 | 0.029774 | 0.029774 | 0.0 | 0.63 Comm | 0.12639 | 0.12639 | 0.12639 | 0.0 | 2.66 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.01778 | 0.01778 | 0.01778 | 0.0 | 0.37 Other | | 0.6064 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 506459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506459 -10.740048 -10.740048 -6.5146078 4.8675874 -3.6684195 -20.742991 -10.740048 0 506500 -10.740283 -10.740283 0.018897902 0.013101364 0.010530947 0.033061394 -10.740283 0 506600 -10.740295 -10.740295 -0.028934355 -0.023473354 0.00014826907 -0.063477982 -10.740295 0 506700 -10.740295 -10.740295 0.0040906735 -0.00068097759 0.0045111173 0.0084418809 -10.740295 0 506800 -10.740295 -10.740295 0.0027775611 -0.0061553545 0.00052350348 0.013964534 -10.740295 0 506900 -10.740295 -10.740295 -0.0016269415 -0.001302495 -0.0017207331 -0.0018575965 -10.740295 0 506942 -10.740295 -10.740295 -0.00063814217 -0.00066605115 -0.00086287669 -0.00038549866 -10.740295 0 Loop time of 3.12339 on 1 procs for 483 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7400476659 -10.7402951127 -10.7402951127 Force two-norm initial, final = 0.058107 3.20075e-06 Force max component initial, final = 0.0545208 2.26761e-06 Final line search alpha, max atom move = 1 2.26761e-06 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6569 | 2.6569 | 2.6569 | 0.0 | 85.07 Neigh | 0.031016 | 0.031016 | 0.031016 | 0.0 | 0.99 Comm | 0.076014 | 0.076014 | 0.076014 | 0.0 | 2.43 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.03 Other | | 0.3583 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 506942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506942 -10.743479 -10.743479 -4.4213914 4.1642515 -3.253332 -14.175094 -10.743479 0 507000 -10.743595 -10.743595 -0.11537808 -0.13962923 0.0035666226 -0.21007164 -10.743595 0 507100 -10.743597 -10.743597 -0.0044377333 0.010380434 -0.011500522 -0.012193112 -10.743597 0 507200 -10.743597 -10.743597 -0.00073279801 -0.0060128987 0.0021537983 0.0016607064 -10.743597 0 507300 -10.743597 -10.743597 0.0036084866 0.00055988689 0.0082245857 0.0020409873 -10.743597 0 507400 -10.743597 -10.743597 0.00013140644 -1.7113375e-05 0.00020984678 0.00020148591 -10.743597 0 507500 -10.743597 -10.743597 -6.6697925e-06 -2.883688e-05 -1.2412285e-05 2.1239788e-05 -10.743597 0 507600 -10.743597 -10.743597 -1.215144e-06 -6.7803436e-07 -1.8537774e-06 -1.1136202e-06 -10.743597 0 507648 -10.743597 -10.743597 8.1933685e-10 4.9987875e-10 6.3494276e-11 1.8946375e-09 -10.743597 0 Loop time of 4.48257 on 1 procs for 706 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7434787764 -10.7435968887 -10.7435968887 Force two-norm initial, final = 0.0406434 1.06402e-10 Force max component initial, final = 0.0372478 2.20061e-11 Final line search alpha, max atom move = 0.5 1.1003e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5821 | 3.5821 | 3.5821 | 0.0 | 79.91 Neigh | 0.064764 | 0.064764 | 0.064764 | 0.0 | 1.44 Comm | 0.19778 | 0.19778 | 0.19778 | 0.0 | 4.41 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.021803 | 0.021803 | 0.021803 | 0.0 | 0.49 Other | | 0.6159 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507648 -10.74464 -10.74464 -1.3928845 2.9350855 -2.4580399 -4.6556989 -10.74464 0 507700 -10.744658 -10.744658 -0.026864786 -0.25681845 0.39870933 -0.22248524 -10.744658 0 507800 -10.744658 -10.744658 -0.071687296 -0.10205331 -0.033680964 -0.079327618 -10.744658 0 507900 -10.744658 -10.744658 0.003567663 0.006073919 0.0053798481 -0.00075077803 -10.744658 0 507982 -10.744658 -10.744658 9.117023e-05 -0.0001143904 0.00063810794 -0.00025020684 -10.744658 0 Loop time of 2.09361 on 1 procs for 334 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 = -10.7446403717 -10.7446583771 -10.7446583771 Force two-norm initial, final = 0.0161788 1.83272e-06 Force max component initial, final = 0.0122316 1.67649e-06 Final line search alpha, max atom move = 1 1.67649e-06 Iterations, force evaluations = 334 667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9305 | 1.9305 | 1.9305 | 0.0 | 92.21 Neigh | 0.0021188 | 0.0021188 | 0.0021188 | 0.0 | 0.10 Comm | 0.04951 | 0.04951 | 0.04951 | 0.0 | 2.36 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.03 Other | | 0.1107 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 507982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507982 -10.743116 -10.743116 2.1959493 1.2859916 -1.3712347 6.6730908 -10.743116 0 508000 -10.743142 -10.743142 -0.10130315 0.044090028 -0.1062823 -0.24171717 -10.743142 0 508100 -10.743145 -10.743145 -0.060760383 -0.13192524 0.042901443 -0.093257352 -10.743145 0 508200 -10.743145 -10.743145 -0.063524985 -0.11486469 0.014810323 -0.090520588 -10.743145 0 508300 -10.743145 -10.743145 -0.004033989 -0.010899394 -0.00082697466 -0.00037559853 -10.743145 0 508400 -10.743145 -10.743145 0.00046019695 0.0022055994 -0.0006762792 -0.00014872939 -10.743145 0 508500 -10.743145 -10.743145 0.0012057523 0.0019292704 0.0041821156 -0.0024941291 -10.743145 0 508574 -10.743145 -10.743145 5.958485e-06 5.4661711e-06 -6.583652e-06 1.8992936e-05 -10.743145 0 Loop time of 3.76547 on 1 procs for 592 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7431157245 -10.7431448165 -10.7431448165 Force two-norm initial, final = 0.0187311 6.86201e-08 Force max component initial, final = 0.0175309 4.98951e-08 Final line search alpha, max atom move = 1 4.98951e-08 Iterations, force evaluations = 592 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2353 | 3.2353 | 3.2353 | 0.0 | 85.92 Neigh | 0.0021777 | 0.0021777 | 0.0021777 | 0.0 | 0.06 Comm | 0.21803 | 0.21803 | 0.21803 | 0.0 | 5.79 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.03 Other | | 0.3085 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 508574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508574 -10.739078 -10.739078 5.7003595 -0.51707863 -0.20245201 17.820609 -10.739078 0 508600 -10.739233 -10.739233 -0.3261784 0.3011009 -0.88429321 -0.39534289 -10.739233 0 508700 -10.739245 -10.739245 0.10938833 0.087294053 0.10842196 0.13244898 -10.739245 0 508800 -10.739245 -10.739245 -2.202249e-05 -0.0076688308 -0.00064857453 0.0082513378 -10.739245 0 508900 -10.739245 -10.739245 0.00016650393 0.00060156537 0.0017657505 -0.0018678041 -10.739245 0 509000 -10.739245 -10.739245 -0.00030908142 -0.00036050474 0.00017193285 -0.00073867237 -10.739245 0 509007 -10.739245 -10.739245 -0.00096714007 -0.00064315728 -0.0013750594 -0.00088320356 -10.739245 0 Loop time of 2.77902 on 1 procs for 433 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7390780929 -10.7392452622 -10.7392452622 Force two-norm initial, final = 0.0480331 4.63834e-06 Force max component initial, final = 0.0468203 3.61341e-06 Final line search alpha, max atom move = 1 3.61341e-06 Iterations, force evaluations = 433 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4827 | 2.4827 | 2.4827 | 0.0 | 89.34 Neigh | 0.047256 | 0.047256 | 0.047256 | 0.0 | 1.70 Comm | 0.074391 | 0.074391 | 0.074391 | 0.0 | 2.68 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.03 Other | | 0.1737 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 509007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509007 -10.733226 -10.733226 8.4748886 -2.1435067 0.80973709 26.758436 -10.733226 0 509100 -10.733572 -10.733572 0.03069833 0.55959603 -0.87618632 0.40868527 -10.733572 0 509200 -10.733582 -10.733582 0.25227977 0.48014392 0.46312838 -0.18643297 -10.733582 0 509300 -10.733584 -10.733584 -0.097762215 0.047769729 0.01431087 -0.35536724 -10.733584 0 509400 -10.733585 -10.733585 -0.074020824 -0.12849272 0.0016196785 -0.095189433 -10.733585 0 509500 -10.733585 -10.733585 0.060798608 0.054864925 0.081239359 0.04629154 -10.733585 0 509600 -10.733585 -10.733585 -0.0085178795 0.012073908 -0.040603726 0.0029761795 -10.733585 0 509700 -10.733585 -10.733585 -0.0062539749 -0.014289003 0.0094359155 -0.013908837 -10.733585 0 509800 -10.733585 -10.733585 -0.0028118057 -0.010348956 0.003223027 -0.0013094881 -10.733585 0 509900 -10.733585 -10.733585 -1.693002e-05 5.6306792e-05 -2.6136941e-05 -8.0959912e-05 -10.733585 0 509934 -10.733585 -10.733585 5.8564888e-05 2.5964871e-05 8.9668367e-06 0.00014076296 -10.733585 0 Loop time of 5.87601 on 1 procs for 927 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 = -10.733226382 -10.7335848816 -10.7335848816 Force two-norm initial, final = 0.0723005 3.78869e-07 Force max component initial, final = 0.0703174 3.69873e-07 Final line search alpha, max atom move = 1 3.69873e-07 Iterations, force evaluations = 927 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1576 | 5.1576 | 5.1576 | 0.0 | 87.77 Neigh | 0.0074632 | 0.0074632 | 0.0074632 | 0.0 | 0.13 Comm | 0.21453 | 0.21453 | 0.21453 | 0.0 | 3.65 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0018499 | 0.0018499 | 0.0018499 | 0.0 | 0.03 Other | | 0.4943 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509934 -10.726453 -10.726453 10.166241 -3.3367021 1.516065 32.319359 -10.726453 0 510000 -10.726954 -10.726954 -0.18643315 -0.39611703 -0.39501441 0.23183199 -10.726954 0 510100 -10.72696 -10.72696 -0.018957887 0.099018298 0.08702201 -0.24291397 -10.72696 0 510200 -10.72696 -10.72696 -0.00044901407 -0.001167624 0.00036473173 -0.00054414997 -10.72696 0 510300 -10.72696 -10.72696 2.0790441e-05 0.00010682406 -0.00019077083 0.00014631808 -10.72696 0 510400 -10.72696 -10.72696 6.4135999e-05 3.7991488e-05 0.00010152672 5.2889791e-05 -10.72696 0 510441 -10.72696 -10.72696 9.0233933e-08 -4.5340218e-07 -1.4914339e-06 2.2155379e-06 -10.72696 0 Loop time of 3.25134 on 1 procs for 507 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7264529204 -10.7269598898 -10.7269598898 Force two-norm initial, final = 0.0875317 8.47584e-09 Force max component initial, final = 0.0849576 5.82346e-09 Final line search alpha, max atom move = 1 5.82346e-09 Iterations, force evaluations = 507 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6669 | 2.6669 | 2.6669 | 0.0 | 82.02 Neigh | 0.048271 | 0.048271 | 0.048271 | 0.0 | 1.48 Comm | 0.039084 | 0.039084 | 0.039084 | 0.0 | 1.20 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.021488 | 0.021488 | 0.021488 | 0.0 | 0.66 Other | | 0.4754 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510441 -10.719529 -10.719529 10.769393 -4.0026536 1.8865096 34.424324 -10.719529 0 510500 -10.720079 -10.720079 -4.1155021 -4.0874047 -4.7810358 -3.4780658 -10.720079 0 510600 -10.720092 -10.720092 -0.070285513 -0.016354438 -0.15877243 -0.035729676 -10.720092 0 510700 -10.720092 -10.720092 -0.071000639 0.030619601 -0.10188729 -0.14173422 -10.720092 0 510800 -10.720092 -10.720092 -0.010380587 0.043527454 -0.055018396 -0.01965082 -10.720092 0 510900 -10.720093 -10.720093 0.0086141326 0.0024724133 0.014707353 0.0086626311 -10.720093 0 511000 -10.720093 -10.720093 -0.0031615194 -0.0090232917 -0.0049899689 0.0045287024 -10.720093 0 511100 -10.720093 -10.720093 -0.00018131629 0.00087411556 -0.0012656017 -0.00015246278 -10.720093 0 511200 -10.720093 -10.720093 -1.8131195e-05 -3.2170729e-05 -1.3311472e-05 -8.9113854e-06 -10.720093 0 511300 -10.720093 -10.720093 -6.1137135e-06 2.1650013e-08 -6.3946698e-06 -1.1968121e-05 -10.720093 0 511320 -10.720093 -10.720093 -3.3632246e-05 -7.6865859e-05 7.939495e-05 -0.00010342583 -10.720093 0 Loop time of 5.68051 on 1 procs for 879 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 = -10.7195286908 -10.72009259 -10.72009259 Force two-norm initial, final = 0.0933772 3.99669e-07 Force max component initial, final = 0.0905262 2.71961e-07 Final line search alpha, max atom move = 1 2.71961e-07 Iterations, force evaluations = 879 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7121 | 4.7121 | 4.7121 | 0.0 | 82.95 Neigh | 0.056162 | 0.056162 | 0.056162 | 0.0 | 0.99 Comm | 0.13182 | 0.13182 | 0.13182 | 0.0 | 2.32 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.022103 | 0.022103 | 0.022103 | 0.0 | 0.39 Other | | 0.758 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 28 Dangerous builds = 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 : 511320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511320 -10.717061 -10.717061 4.5174036 0.88809755 -1.7695733 14.433687 -10.717061 0 511400 -10.717162 -10.717162 0.1620291 0.77128595 0.093627177 -0.37882584 -10.717162 0 511500 -10.717164 -10.717164 0.097237893 0.088680562 0.21467865 -0.011645536 -10.717164 0 511600 -10.717165 -10.717165 0.092407656 0.19352891 -0.03585932 0.11955338 -10.717165 0 511700 -10.717165 -10.717165 0.010016284 0.0081608743 0.014160541 0.0077274368 -10.717165 0 511800 -10.717165 -10.717165 -5.5699081e-05 5.1947873e-05 -5.1691864e-05 -0.00016735325 -10.717165 0 511900 -10.717165 -10.717165 -1.8095759e-05 -4.9332065e-05 -1.4756247e-05 9.8010349e-06 -10.717165 0 512000 -10.717165 -10.717165 4.4476257e-07 5.4043792e-07 -2.2895261e-07 1.0228024e-06 -10.717165 0 512043 -10.717165 -10.717165 1.1706129e-07 2.0039505e-08 8.9434639e-08 2.4170972e-07 -10.717165 0 Loop time of 4.57248 on 1 procs for 723 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7170611004 -10.717165252 -10.717165252 Force two-norm initial, final = 0.039201 7.69442e-10 Force max component initial, final = 0.0379728 6.35886e-10 Final line search alpha, max atom move = 0.5 3.17943e-10 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7125 | 3.7125 | 3.7125 | 0.0 | 81.19 Neigh | 0.046964 | 0.046964 | 0.046964 | 0.0 | 1.03 Comm | 0.12947 | 0.12947 | 0.12947 | 0.0 | 2.83 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.021848 | 0.021848 | 0.021848 | 0.0 | 0.48 Other | | 0.6615 | | | 14.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512043 -10.709913 -10.709913 10.802313 -4.2394842 1.5632982 35.083126 -10.709913 0 512100 -10.710456 -10.710456 0.30284028 0.12831214 0.87174568 -0.091536977 -10.710456 0 512200 -10.710478 -10.710478 0.13292975 -0.78757881 0.85210793 0.33426012 -10.710478 0 512300 -10.710482 -10.710482 -0.19499781 0.28089731 -0.67736348 -0.18852727 -10.710482 0 512400 -10.710483 -10.710483 0.028099663 -0.01812568 -0.026145365 0.12857003 -10.710483 0 512500 -10.710483 -10.710483 0.01082139 0.022187542 0.012625794 -0.0023491658 -10.710483 0 512600 -10.710483 -10.710483 -0.011078747 -0.0090499818 -0.0052294114 -0.018956849 -10.710483 0 512700 -10.710483 -10.710483 -0.00058851232 -0.0033216822 -0.010053323 0.011609469 -10.710483 0 512800 -10.710483 -10.710483 -7.5979413e-05 -0.0004571385 0.00014796624 8.1234021e-05 -10.710483 0 512900 -10.710483 -10.710483 -4.3695816e-05 4.2747558e-05 -9.4080409e-05 -7.9754598e-05 -10.710483 0 513000 -10.710483 -10.710483 -2.1845833e-05 -4.5740693e-05 -5.4908609e-06 -1.4305946e-05 -10.710483 0 513100 -10.710483 -10.710483 9.4573674e-07 9.2728052e-07 9.8512472e-07 9.2480497e-07 -10.710483 0 513125 -10.710483 -10.710483 3.4065058e-08 -1.9847365e-07 3.9415738e-07 -9.3488554e-08 -10.710483 0 Loop time of 6.91016 on 1 procs for 1082 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7099125758 -10.7104826437 -10.7104826437 Force two-norm initial, final = 0.0951222 5.66953e-09 Force max component initial, final = 0.092316 1.21914e-09 Final line search alpha, max atom move = 0.5 6.09568e-10 Iterations, force evaluations = 1082 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9059 | 5.9059 | 5.9059 | 0.0 | 85.47 Neigh | 0.06977 | 0.06977 | 0.06977 | 0.0 | 1.01 Comm | 0.25952 | 0.25952 | 0.25952 | 0.0 | 3.76 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.01 Modify | 0.018465 | 0.018465 | 0.018465 | 0.0 | 0.27 Other | | 0.6561 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 513125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513125 -10.704077 -10.704077 9.7331726 -3.8705318 1.5256855 31.544364 -10.704077 0 513200 -10.704543 -10.704543 -0.30378778 -0.99348917 0.55022517 -0.46809934 -10.704543 0 513300 -10.704548 -10.704548 -0.27222248 -0.19802763 -0.4034496 -0.21519019 -10.704548 0 513400 -10.704548 -10.704548 0.00992942 0.02540649 0.0049960638 -0.00061429395 -10.704548 0 513500 -10.704548 -10.704548 0.0053178351 0.0049985685 0.0060225101 0.0049324266 -10.704548 0 513600 -10.704548 -10.704548 0.0008878065 0.0041157483 0.0039191497 -0.0053714785 -10.704548 0 513687 -10.704548 -10.704548 0.0013484206 0.0011684546 0.0011719216 0.0017048856 -10.704548 0 Loop time of 3.65272 on 1 procs for 562 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 = -10.7040772799 -10.7045478925 -10.7045478925 Force two-norm initial, final = 0.0855864 6.2634e-06 Force max component initial, final = 0.083042 4.48808e-06 Final line search alpha, max atom move = 1 4.48808e-06 Iterations, force evaluations = 562 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0631 | 3.0631 | 3.0631 | 0.0 | 83.86 Neigh | 0.01173 | 0.01173 | 0.01173 | 0.0 | 0.32 Comm | 0.060537 | 0.060537 | 0.060537 | 0.0 | 1.66 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.021505 | 0.021505 | 0.021505 | 0.0 | 0.59 Other | | 0.4957 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 513687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513687 -10.699141 -10.699141 7.9734219 -3.7982459 0.94628024 26.772231 -10.699141 0 513700 -10.699414 -10.699414 2.1372863 1.866361 2.4586008 2.086897 -10.699414 0 513800 -10.699482 -10.699482 0.16856979 0.26600454 0.096868209 0.14283661 -10.699482 0 513900 -10.699483 -10.699483 0.01611309 0.0078241086 0.042757657 -0.0022424968 -10.699483 0 514000 -10.699483 -10.699483 0.0026106938 -0.00039845937 0.0038580986 0.0043724423 -10.699483 0 514100 -10.699483 -10.699483 0.0024564941 -0.00079506359 0.0077548738 0.00040967216 -10.699483 0 514200 -10.699483 -10.699483 3.424475e-05 6.1203258e-05 5.0869876e-05 -9.3388851e-06 -10.699483 0 514270 -10.699483 -10.699483 8.0742009e-07 1.0423596e-06 9.9116557e-07 3.8873506e-07 -10.699483 0 Loop time of 3.72324 on 1 procs for 583 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6991406188 -10.6994829024 -10.6994829024 Force two-norm initial, final = 0.0728045 4.3532e-09 Force max component initial, final = 0.0705097 2.74644e-09 Final line search alpha, max atom move = 1 2.74644e-09 Iterations, force evaluations = 583 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0824 | 3.0824 | 3.0824 | 0.0 | 82.79 Neigh | 0.048725 | 0.048725 | 0.048725 | 0.0 | 1.31 Comm | 0.13705 | 0.13705 | 0.13705 | 0.0 | 3.68 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.022824 | 0.022824 | 0.022824 | 0.0 | 0.61 Other | | 0.4321 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 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 : 514270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514270 -10.695122 -10.695122 6.9759498 -2.7615702 1.1901862 22.499233 -10.695122 0 514300 -10.695342 -10.695342 -1.9849289 0.24701347 -3.3599767 -2.8418235 -10.695342 0 514400 -10.695363 -10.695363 0.063977932 -0.015408926 0.17212405 0.03521867 -10.695363 0 514500 -10.695363 -10.695363 0.019179178 -0.003028113 0.012428857 0.04813679 -10.695363 0 514600 -10.695363 -10.695363 0.0027867715 -0.00066303838 0.0015274992 0.0074958537 -10.695363 0 514673 -10.695363 -10.695363 -1.9788285e-06 4.8176061e-06 -1.3591298e-05 2.8372063e-06 -10.695363 0 Loop time of 2.6127 on 1 procs for 403 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6951223103 -10.6953627222 -10.6953627222 Force two-norm initial, final = 0.0610578 4.31055e-07 Force max component initial, final = 0.0592776 1.10227e-07 Final line search alpha, max atom move = 0.5 5.51136e-08 Iterations, force evaluations = 403 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.285 | 2.285 | 2.285 | 0.0 | 87.46 Neigh | 0.027396 | 0.027396 | 0.027396 | 0.0 | 1.05 Comm | 0.036486 | 0.036486 | 0.036486 | 0.0 | 1.40 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.03 Other | | 0.2629 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 514673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514673 -10.692059 -10.692059 5.5959546 -1.9506186 0.94851906 17.789963 -10.692059 0 514700 -10.692197 -10.692197 0.6960336 0.7087947 2.057306 -0.67799989 -10.692197 0 514800 -10.692208 -10.692208 -0.036977933 0.010328044 0.048306017 -0.16956786 -10.692208 0 514900 -10.692209 -10.692209 -0.035171127 -0.07886058 -0.02883534 0.0021825382 -10.692209 0 515000 -10.692209 -10.692209 -0.004152524 -0.013594087 -0.054094604 0.055231118 -10.692209 0 515100 -10.692209 -10.692209 -0.0036203487 -0.0027796633 -0.006379727 -0.001701656 -10.692209 0 515154 -10.692209 -10.692209 -0.00037920937 -8.2322875e-05 -0.00049229899 -0.00056300626 -10.692209 0 Loop time of 3.03944 on 1 procs for 481 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6920585735 -10.6922090284 -10.6922090284 Force two-norm initial, final = 0.0481892 2.05424e-06 Force max component initial, final = 0.0468855 1.48381e-06 Final line search alpha, max atom move = 1 1.48381e-06 Iterations, force evaluations = 481 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5425 | 2.5425 | 2.5425 | 0.0 | 83.65 Neigh | 0.046828 | 0.046828 | 0.046828 | 0.0 | 1.54 Comm | 0.077132 | 0.077132 | 0.077132 | 0.0 | 2.54 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.03 Other | | 0.3719 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 515154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515154 -10.68991 -10.68991 3.5283804 -2.0905615 0.52111328 12.154589 -10.68991 0 515200 -10.68998 -10.68998 -0.023302269 -0.13228702 -0.14228199 0.2046622 -10.68998 0 515300 -10.689983 -10.689983 -0.26581561 -0.29076089 -0.35399891 -0.15268704 -10.689983 0 515400 -10.689983 -10.689983 -0.068628 0.0017438383 -0.02302342 -0.18460442 -10.689983 0 515500 -10.689983 -10.689983 0.012502703 0.024196016 0.034349614 -0.02103752 -10.689983 0 515600 -10.689983 -10.689983 -0.0044068534 -0.0036765788 0.0099236916 -0.019467673 -10.689983 0 515700 -10.689983 -10.689983 -0.0029730334 0.0012814736 -0.0076092081 -0.0025913657 -10.689983 0 515800 -10.689983 -10.689983 0.00064086816 0.00067172365 0.00036122059 0.00088966024 -10.689983 0 515861 -10.689983 -10.689983 -5.5636308e-07 -3.1219354e-07 -9.9425709e-07 -3.6263861e-07 -10.689983 0 Loop time of 4.49848 on 1 procs for 707 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6899098941 -10.6899829211 -10.6899829211 Force two-norm initial, final = 0.0332068 6.08488e-08 Force max component initial, final = 0.032042 1.46744e-08 Final line search alpha, max atom move = 0.5 7.3372e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7864 | 3.7864 | 3.7864 | 0.0 | 84.17 Neigh | 0.021814 | 0.021814 | 0.021814 | 0.0 | 0.48 Comm | 0.10081 | 0.10081 | 0.10081 | 0.0 | 2.24 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.001631 | 0.001631 | 0.001631 | 0.0 | 0.04 Other | | 0.5876 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515861 -10.68864 -10.68864 2.4029072 -0.98261433 0.5398701 7.6514657 -10.68864 0 515900 -10.688667 -10.688667 0.34781836 0.36162114 0.34007614 0.34175781 -10.688667 0 516000 -10.688668 -10.688668 -0.087104192 0.15464919 -0.19825331 -0.21770845 -10.688668 0 516100 -10.688668 -10.688668 -0.011537182 -0.028404828 -0.016847356 0.010640638 -10.688668 0 516200 -10.688669 -10.688669 0.022327074 0.0071508928 0.025339651 0.034490677 -10.688669 0 516300 -10.688669 -10.688669 -0.0052667406 -0.007189463 0.024346136 -0.032956894 -10.688669 0 516400 -10.688669 -10.688669 -0.0017404535 -0.0014002501 -0.0013250894 -0.002496021 -10.688669 0 516500 -10.688669 -10.688669 -0.0014587299 0.00072179921 -0.0019396365 -0.0031583525 -10.688669 0 516600 -10.688669 -10.688669 0.00022534575 0.00041545069 -0.0004015094 0.00066209596 -10.688669 0 516700 -10.688669 -10.688669 5.9791106e-06 1.8651262e-05 -1.3693783e-06 6.5544824e-07 -10.688669 0 516800 -10.688669 -10.688669 4.915829e-08 -1.4905727e-08 1.3440394e-07 2.7976654e-08 -10.688669 0 516900 -10.688669 -10.688669 2.6321569e-09 9.3053088e-10 2.9230231e-09 4.0429167e-09 -10.688669 0 516912 -10.688669 -10.688669 8.0613227e-10 -1.6457372e-09 2.4810084e-09 1.5831256e-09 -10.688669 0 Loop time of 6.64974 on 1 procs for 1051 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 = -10.6886402161 -10.6886685128 -10.6886685128 Force two-norm initial, final = 0.0207834 9.03475e-12 Force max component initial, final = 0.0201744 6.54228e-12 Final line search alpha, max atom move = 1 6.54228e-12 Iterations, force evaluations = 1051 2099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7593 | 5.7593 | 5.7593 | 0.0 | 86.61 Neigh | 0.003299 | 0.003299 | 0.003299 | 0.0 | 0.05 Comm | 0.19401 | 0.19401 | 0.19401 | 0.0 | 2.92 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.01 Modify | 0.022474 | 0.022474 | 0.022474 | 0.0 | 0.34 Other | | 0.6703 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516912 -10.688241 -10.688241 0.90856539 -0.29981737 0.30003684 2.7254767 -10.688241 0 517000 -10.688245 -10.688245 0.036117278 -0.12736803 0.15562991 0.080089953 -10.688245 0 517100 -10.688245 -10.688245 0.0043921727 9.7200174e-05 0.0069181409 0.0061611771 -10.688245 0 517200 -10.688245 -10.688245 7.7341323e-05 2.7552171e-05 0.00029902721 -9.4555407e-05 -10.688245 0 517254 -10.688245 -10.688245 1.0081954e-05 2.5261067e-05 -4.3346739e-07 5.4182606e-06 -10.688245 0 Loop time of 2.14187 on 1 procs for 342 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6882409521 -10.6882454958 -10.6882454958 Force two-norm initial, final = 0.00743479 1.1149e-07 Force max component initial, final = 0.00718704 6.66162e-08 Final line search alpha, max atom move = 1 6.66162e-08 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9023 | 1.9023 | 1.9023 | 0.0 | 88.82 Neigh | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.05 Comm | 0.069832 | 0.069832 | 0.069832 | 0.0 | 3.26 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.00 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.03 Other | | 0.1679 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517254 -10.688703 -10.688703 -0.75430345 0.32568387 -0.11251272 -2.4760815 -10.688703 0 517300 -10.688707 -10.688707 -0.05466047 -0.0065466912 -0.043169427 -0.11426529 -10.688707 0 517400 -10.688707 -10.688707 0.023175527 -0.0025368594 0.043891246 0.028172195 -10.688707 0 517500 -10.688707 -10.688707 -0.00058526207 0.0058484568 -0.03455037 0.026946127 -10.688707 0 517600 -10.688707 -10.688707 0.0026994531 0.025552854 0.028841817 -0.046296312 -10.688707 0 517700 -10.688707 -10.688707 0.00029657254 -0.00014609672 0.0014988946 -0.00046308029 -10.688707 0 517792 -10.688707 -10.688707 7.6093737e-05 -1.861112e-05 0.00023258157 1.4310762e-05 -10.688707 0 Loop time of 3.4125 on 1 procs for 538 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 = -10.688703106 -10.6887071102 -10.6887071102 Force two-norm initial, final = 0.00675994 7.06665e-07 Force max component initial, final = 0.00652967 6.13319e-07 Final line search alpha, max atom move = 1 6.13319e-07 Iterations, force evaluations = 538 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.859 | 2.859 | 2.859 | 0.0 | 83.78 Neigh | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.03 Comm | 0.10199 | 0.10199 | 0.10199 | 0.0 | 2.99 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.03 Other | | 0.4492 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517792 -10.690025 -10.690025 -2.1750019 0.9616993 -0.33024341 -7.1564617 -10.690025 0 517800 -10.690044 -10.690044 0.25348475 0.39055936 0.62258823 -0.25269336 -10.690044 0 517900 -10.690052 -10.690052 0.034951634 0.094957832 -0.03096251 0.040859581 -10.690052 0 518000 -10.690053 -10.690053 -0.054793134 0.051666488 -0.13365893 -0.082386963 -10.690053 0 518100 -10.690053 -10.690053 -0.013675668 -0.00021459529 -0.038509619 -0.0023027903 -10.690053 0 518200 -10.690053 -10.690053 0.0047955474 -0.008774941 0.033590029 -0.010428446 -10.690053 0 518300 -10.690053 -10.690053 -0.0042552887 -0.0094450954 -0.0004312687 -0.0028895019 -10.690053 0 518400 -10.690053 -10.690053 -0.00030100238 -4.7079878e-05 -0.00049314087 -0.00036278639 -10.690053 0 518421 -10.690053 -10.690053 -0.00011295322 0.00089548744 -0.00090998026 -0.00032436684 -10.690053 0 Loop time of 3.93284 on 1 procs for 629 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6900254368 -10.6900527555 -10.6900527555 Force two-norm initial, final = 0.0194538 3.48659e-06 Force max component initial, final = 0.0188716 2.39937e-06 Final line search alpha, max atom move = 1 2.39937e-06 Iterations, force evaluations = 629 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5176 | 3.5176 | 3.5176 | 0.0 | 89.44 Neigh | 0.002146 | 0.002146 | 0.002146 | 0.0 | 0.05 Comm | 0.16264 | 0.16264 | 0.16264 | 0.0 | 4.14 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.03 Other | | 0.249 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518421 -10.692243 -10.692243 -3.7973982 1.7992951 -0.77296536 -12.418524 -10.692243 0 518500 -10.69232 -10.69232 -0.054675601 0.45265541 -0.17029854 -0.44638368 -10.69232 0 518600 -10.692322 -10.692322 -0.092730852 -0.0807305 -0.03845644 -0.15900562 -10.692322 0 518700 -10.692322 -10.692322 -0.0086844705 -0.027566535 0.0012549715 0.00025815178 -10.692322 0 518800 -10.692322 -10.692322 -0.0016051702 -0.0061996094 0.016639907 -0.015255809 -10.692322 0 518900 -10.692322 -10.692322 -0.0029903946 -0.0021180132 -0.0038208256 -0.0030323449 -10.692322 0 519000 -10.692322 -10.692322 2.1557305e-06 -2.2509118e-05 -2.8836173e-05 5.7812482e-05 -10.692322 0 519038 -10.692322 -10.692322 3.9741432e-05 -1.9481938e-05 5.4503275e-05 8.420296e-05 -10.692322 0 Loop time of 3.94809 on 1 procs for 617 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 = -10.6922434172 -10.6923216034 -10.6923216034 Force two-norm initial, final = 0.0337615 2.72018e-07 Force max component initial, final = 0.0327439 2.22018e-07 Final line search alpha, max atom move = 1 2.22018e-07 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3285 | 3.3285 | 3.3285 | 0.0 | 84.31 Neigh | 0.0038919 | 0.0038919 | 0.0038919 | 0.0 | 0.10 Comm | 0.18176 | 0.18176 | 0.18176 | 0.0 | 4.60 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.03 Other | | 0.4324 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 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 : 519038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519038 -10.695389 -10.695389 -5.2926187 1.774898 -0.94982978 -16.702924 -10.695389 0 519100 -10.695529 -10.695529 0.788699 0.20831633 1.5646819 0.5930988 -10.695529 0 519200 -10.695533 -10.695533 0.028923587 0.1591712 -0.32515653 0.25275609 -10.695533 0 519300 -10.695534 -10.695534 -0.036843127 0.076893526 -0.16838371 -0.019039201 -10.695534 0 519400 -10.695535 -10.695535 -0.042990932 -0.066861498 -0.022299515 -0.039811783 -10.695535 0 519500 -10.695535 -10.695535 0.0011789836 0.0083905111 0.0026157561 -0.0074693163 -10.695535 0 519600 -10.695535 -10.695535 -0.0010690548 -0.0010564613 0.00073652421 -0.0028872272 -10.695535 0 519679 -10.695535 -10.695535 0.00081978748 0.00067663447 0.0012023357 0.00058039223 -10.695535 0 Loop time of 4.17221 on 1 procs for 641 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6953892211 -10.6955346332 -10.6955346332 Force two-norm initial, final = 0.045226 3.95764e-06 Force max component initial, final = 0.0440316 3.1688e-06 Final line search alpha, max atom move = 1 3.1688e-06 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6906 | 3.6906 | 3.6906 | 0.0 | 88.46 Neigh | 0.030071 | 0.030071 | 0.030071 | 0.0 | 0.72 Comm | 0.11776 | 0.11776 | 0.11776 | 0.0 | 2.82 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.00 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.03 Other | | 0.3323 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 519679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519679 -10.69947 -10.69947 -6.3242638 2.4618629 -0.89817264 -20.536482 -10.69947 0 519700 -10.69967 -10.69967 4.2562157 -1.1418967 3.4889729 10.421571 -10.69967 0 519800 -10.699697 -10.699697 -0.16628882 -0.15447244 -0.060419195 -0.28397484 -10.699697 0 519900 -10.699698 -10.699698 -0.019547688 -0.033575874 -0.035549769 0.010482579 -10.699698 0 520000 -10.699698 -10.699698 0.00067399976 -0.0066287134 -0.00063201177 0.0092827245 -10.699698 0 520100 -10.699698 -10.699698 -0.0049043298 -0.0018144656 -0.0037112163 -0.0091873074 -10.699698 0 520200 -10.699698 -10.699698 -0.0010867443 -0.00015680201 0.000172589 -0.0032760198 -10.699698 0 520300 -10.699698 -10.699698 -2.0366864e-05 0.001012347 0.0011491695 -0.0022226171 -10.699698 0 520400 -10.699698 -10.699698 -7.6826687e-05 -0.00014864633 -1.4988796e-05 -6.6844938e-05 -10.699698 0 520500 -10.699698 -10.699698 -5.4025073e-05 -0.00010486367 -1.34934e-06 -5.5862207e-05 -10.699698 0 520535 -10.699698 -10.699698 -2.150106e-05 7.8079033e-06 -5.2732047e-05 -1.9579036e-05 -10.699698 0 Loop time of 5.48553 on 1 procs for 856 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6994700287 -10.6996976835 -10.6996976835 Force two-norm initial, final = 0.0556863 1.5088e-07 Force max component initial, final = 0.0541229 1.38933e-07 Final line search alpha, max atom move = 1 1.38933e-07 Iterations, force evaluations = 856 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5993 | 4.5993 | 4.5993 | 0.0 | 83.84 Neigh | 0.045329 | 0.045329 | 0.045329 | 0.0 | 0.83 Comm | 0.1755 | 0.1755 | 0.1755 | 0.0 | 3.20 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.01 Modify | 0.0016584 | 0.0016584 | 0.0016584 | 0.0 | 0.03 Other | | 0.6634 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520535 -10.704464 -10.704464 -7.3488919 3.0970538 -0.8100399 -24.33369 -10.704464 0 520600 -10.704772 -10.704772 -0.70967872 -0.82565014 -0.83945801 -0.46392803 -10.704772 0 520700 -10.70478 -10.70478 -0.77672907 -0.82221829 -0.73330761 -0.77466131 -10.70478 0 520800 -10.704783 -10.704783 0.068225788 0.26209037 0.20467011 -0.26208312 -10.704783 0 520900 -10.704788 -10.704788 -0.29786382 -0.56203188 -0.31438434 -0.017175232 -10.704788 0 521000 -10.704788 -10.704788 0.010329701 0.011952219 0.012028735 0.0070081499 -10.704788 0 521100 -10.704788 -10.704788 0.0015658087 -0.00026311926 -0.00041044807 0.0053709934 -10.704788 0 521200 -10.704788 -10.704788 -0.0012431183 -0.0032678827 -0.0031589861 0.002697514 -10.704788 0 521239 -10.704788 -10.704788 -7.8639842e-05 -8.9698603e-05 -9.1154116e-05 -5.5066807e-05 -10.704788 0 Loop time of 4.52912 on 1 procs for 704 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7044640624 -10.7047883179 -10.7047883179 Force two-norm initial, final = 0.0660159 4.73519e-07 Force max component initial, final = 0.0641093 2.40075e-07 Final line search alpha, max atom move = 0.5 1.20038e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7995 | 3.7995 | 3.7995 | 0.0 | 83.89 Neigh | 0.10784 | 0.10784 | 0.10784 | 0.0 | 2.38 Comm | 0.12836 | 0.12836 | 0.12836 | 0.0 | 2.83 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.021842 | 0.021842 | 0.021842 | 0.0 | 0.48 Other | | 0.4713 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 521239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521239 -10.710312 -10.710312 -8.5053375 3.4802177 -1.2752064 -27.721024 -10.710312 0 521300 -10.710714 -10.710714 -1.016218 0.56765309 -1.3764776 -2.2398294 -10.710714 0 521400 -10.710734 -10.710734 0.093071892 1.04619 -0.45391975 -0.31305457 -10.710734 0 521500 -10.71074 -10.71074 0.27017576 0.54758535 0.15976169 0.10318024 -10.71074 0 521600 -10.71074 -10.71074 -0.073102367 -0.16329278 -0.048252507 -0.0077618176 -10.71074 0 521700 -10.71074 -10.71074 -0.00049239268 -0.023881295 0.056478595 -0.034074478 -10.71074 0 521800 -10.71074 -10.71074 0.014758584 0.026237082 0.0033507992 0.014687872 -10.71074 0 521900 -10.71074 -10.71074 -0.0014966949 -0.0031753275 0.0034575645 -0.0047723219 -10.71074 0 522000 -10.71074 -10.71074 -6.1312896e-05 -5.5257217e-06 -0.00018340726 4.9942909e-06 -10.71074 0 522100 -10.71074 -10.71074 8.9997299e-06 9.7196289e-06 9.5509291e-07 1.6324468e-05 -10.71074 0 522200 -10.71074 -10.71074 7.755655e-07 2.5951678e-06 2.2678814e-07 -4.9525939e-07 -10.71074 0 522296 -10.71074 -10.71074 2.8680522e-10 -2.0428196e-10 8.5237834e-10 2.1231927e-10 -10.71074 0 Loop time of 6.7563 on 1 procs for 1057 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7103118726 -10.7107404597 -10.7107404597 Force two-norm initial, final = 0.0752283 2.72537e-11 Force max component initial, final = 0.0730062 5.50939e-12 Final line search alpha, max atom move = 0.5 2.7547e-12 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7012 | 5.7012 | 5.7012 | 0.0 | 84.38 Neigh | 0.068091 | 0.068091 | 0.068091 | 0.0 | 1.01 Comm | 0.27185 | 0.27185 | 0.27185 | 0.0 | 4.02 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0020611 | 0.0020611 | 0.0020611 | 0.0 | 0.03 Other | | 0.7128 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522296 -10.716902 -10.716902 -9.2212348 3.7619281 -1.2790709 -30.146561 -10.716902 0 522300 -10.717167 -10.717167 -6.9863978 -8.3434354 21.59156 -34.207317 -10.717167 0 522400 -10.717412 -10.717412 0.22374349 1.5818697 -1.663037 0.7523978 -10.717412 0 522500 -10.717415 -10.717415 0.038522935 -0.0630747 0.19944925 -0.020805741 -10.717415 0 522600 -10.717415 -10.717415 -0.049640499 -0.041642321 -0.041101798 -0.066177377 -10.717415 0 522700 -10.717415 -10.717415 -0.0054185203 -0.0044202241 -0.0052459352 -0.0065894016 -10.717415 0 522800 -10.717415 -10.717415 0.00043084424 0.00048717548 0.00066725173 0.00013810551 -10.717415 0 522900 -10.717415 -10.717415 -2.2779889e-05 -4.5936218e-05 -7.7522797e-05 5.5119348e-05 -10.717415 0 522919 -10.717415 -10.717415 2.7206457e-05 4.8733605e-05 3.1644086e-05 1.2416796e-06 -10.717415 0 Loop time of 4.09145 on 1 procs for 623 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.716902445 -10.7174148346 -10.7174148346 Force two-norm initial, final = 0.0817964 1.61077e-07 Force max component initial, final = 0.0793604 1.28217e-07 Final line search alpha, max atom move = 1 1.28217e-07 Iterations, force evaluations = 623 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4462 | 3.4462 | 3.4462 | 0.0 | 84.23 Neigh | 0.11285 | 0.11285 | 0.11285 | 0.0 | 2.76 Comm | 0.080705 | 0.080705 | 0.080705 | 0.0 | 1.97 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.03 Other | | 0.4502 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 27 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 : 522919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522919 -10.72396 -10.72396 -9.817443 3.0369339 -1.145072 -31.344191 -10.72396 0 523000 -10.72451 -10.72451 0.35292281 0.38226607 0.47105791 0.20544445 -10.72451 0 523100 -10.72452 -10.72452 -0.24128477 -0.50216382 -0.14190059 -0.079789898 -10.72452 0 523200 -10.724521 -10.724521 0.0021489105 -0.034936872 0.0136196 0.027764003 -10.724521 0 523300 -10.724521 -10.724521 0.0038342612 0.018141294 -0.0066368961 -1.614231e-06 -10.724521 0 523400 -10.724521 -10.724521 0.0006891708 0.0019708847 -0.0044265227 0.0045231504 -10.724521 0 523500 -10.724521 -10.724521 -7.9699684e-05 -0.00091760693 0.00089571466 -0.00021720678 -10.724521 0 523600 -10.724521 -10.724521 0.00046674825 -0.00013497163 0.00020100822 0.0013342082 -10.724521 0 523631 -10.724521 -10.724521 -3.3093759e-05 -3.195036e-05 -3.5976632e-05 -3.1354284e-05 -10.724521 0 Loop time of 4.67111 on 1 procs for 712 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7239599303 -10.7245205364 -10.7245205364 Force two-norm initial, final = 0.0847884 5.39896e-07 Force max component initial, final = 0.0824763 1.23267e-07 Final line search alpha, max atom move = 0.5 6.16334e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9723 | 3.9723 | 3.9723 | 0.0 | 85.04 Neigh | 0.089649 | 0.089649 | 0.089649 | 0.0 | 1.92 Comm | 0.12905 | 0.12905 | 0.12905 | 0.0 | 2.76 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0013862 | 0.0013862 | 0.0013862 | 0.0 | 0.03 Other | | 0.4785 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 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 : 523631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523631 -10.73104 -10.73104 -9.5941273 2.4751573 -0.79457991 -30.462959 -10.73104 0 523700 -10.731558 -10.731558 -0.23607892 -0.387666 -0.044949308 -0.27562146 -10.731558 0 523800 -10.731574 -10.731574 -0.022335907 -0.1232378 0.017438304 0.038791774 -10.731574 0 523900 -10.731575 -10.731575 -0.074935242 0.087564228 -0.16991905 -0.1424509 -10.731575 0 524000 -10.731575 -10.731575 -0.0084314091 -0.006196202 0.0044407589 -0.023538784 -10.731575 0 524100 -10.731575 -10.731575 0.00054385392 0.00056149329 -0.0020838632 0.0031539316 -10.731575 0 524200 -10.731575 -10.731575 -1.9481231e-06 -3.0948496e-06 1.0386709e-06 -3.7881905e-06 -10.731575 0 524300 -10.731575 -10.731575 5.2794819e-07 1.2255261e-06 -1.1263484e-06 1.4846669e-06 -10.731575 0 524341 -10.731575 -10.731575 -2.3643937e-09 -1.9715674e-09 -2.2693486e-09 -2.8522651e-09 -10.731575 0 Loop time of 4.78145 on 1 procs for 710 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.731040264 -10.7315746259 -10.7315746259 Force two-norm initial, final = 0.0822835 5.77216e-11 Force max component initial, final = 0.080121 1.6317e-11 Final line search alpha, max atom move = 0.5 8.15849e-12 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9119 | 3.9119 | 3.9119 | 0.0 | 81.81 Neigh | 0.18621 | 0.18621 | 0.18621 | 0.0 | 3.89 Comm | 0.16708 | 0.16708 | 0.16708 | 0.0 | 3.49 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.017648 | 0.017648 | 0.017648 | 0.0 | 0.37 Other | | 0.4984 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 49 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 : 524341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524341 -10.737483 -10.737483 -8.7506133 1.3991102 -0.34889855 -27.302052 -10.737483 0 524400 -10.737879 -10.737879 1.1798553 2.1529375 1.8192694 -0.43264112 -10.737879 0 524500 -10.737898 -10.737898 -0.84676771 -0.29883174 -0.6861655 -1.5553059 -10.737898 0 524600 -10.737905 -10.737905 0.10783938 -0.22290011 0.35690477 0.18951348 -10.737905 0 524700 -10.737908 -10.737908 -0.063189599 -0.024150902 -0.035919226 -0.12949867 -10.737908 0 524800 -10.737908 -10.737908 -0.036736898 -0.026026774 -0.09114146 0.0069575405 -10.737908 0 524900 -10.737908 -10.737908 -0.0077990795 -0.038982236 0.0033648077 0.01222019 -10.737908 0 525000 -10.737908 -10.737908 -0.0012895552 0.00033665973 -0.0018901577 -0.0023151677 -10.737908 0 525100 -10.737908 -10.737908 -1.7351978e-05 -1.1891817e-05 -2.131168e-06 -3.803295e-05 -10.737908 0 525113 -10.737908 -10.737908 -3.6011638e-05 -5.0279055e-05 -4.2585923e-05 -1.5169936e-05 -10.737908 0 Loop time of 5.07929 on 1 procs for 772 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7374828124 -10.7379083157 -10.7379083157 Force two-norm initial, final = 0.0735724 1.83838e-07 Force max component initial, final = 0.071777 1.32117e-07 Final line search alpha, max atom move = 1 1.32117e-07 Iterations, force evaluations = 772 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1196 | 4.1196 | 4.1196 | 0.0 | 81.11 Neigh | 0.15758 | 0.15758 | 0.15758 | 0.0 | 3.10 Comm | 0.19004 | 0.19004 | 0.19004 | 0.0 | 3.74 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0016069 | 0.0016069 | 0.0016069 | 0.0 | 0.03 Other | | 0.6102 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 525113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525113 -10.74248 -10.74248 -6.7385223 -0.047842121 0.57741239 -20.745137 -10.74248 0 525200 -10.742725 -10.742725 -0.26112462 -0.55407175 -0.63953094 0.41022883 -10.742725 0 525300 -10.742726 -10.742726 0.024773542 0.090720427 0.00066732456 -0.017067126 -10.742726 0 525400 -10.742726 -10.742726 -0.060835358 -0.075565969 -0.036833418 -0.070106688 -10.742726 0 525500 -10.742726 -10.742726 -8.6246991e-06 -0.0024527501 0.002083754 0.00034312197 -10.742726 0 525568 -10.742726 -10.742726 0.00031590841 0.0012873811 -0.00061208607 0.00027243018 -10.742726 0 Loop time of 3.00946 on 1 procs for 455 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7424798903 -10.7427256899 -10.7427256899 Force two-norm initial, final = 0.0558649 4.14333e-06 Force max component initial, final = 0.0545189 3.38207e-06 Final line search alpha, max atom move = 1 3.38207e-06 Iterations, force evaluations = 455 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4537 | 2.4537 | 2.4537 | 0.0 | 81.53 Neigh | 0.098363 | 0.098363 | 0.098363 | 0.0 | 3.27 Comm | 0.16991 | 0.16991 | 0.16991 | 0.0 | 5.65 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.022063 | 0.022063 | 0.022063 | 0.0 | 0.73 Other | | 0.2653 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525568 -10.74523 -10.74523 -3.5849889 -1.7335366 1.9436828 -10.965113 -10.74523 0 525600 -10.745297 -10.745297 0.11222666 0.14434654 0.17647585 0.015857591 -10.745297 0 525700 -10.745299 -10.745299 0.19196767 0.21081978 0.21429819 0.15078505 -10.745299 0 525800 -10.745301 -10.745301 0.12830169 0.0030310809 0.15250897 0.22936502 -10.745301 0 525900 -10.745301 -10.745301 0.11097023 0.060807821 0.21207008 0.060032801 -10.745301 0 526000 -10.745303 -10.745303 0.010568163 -0.0041974833 0.021482527 0.014419445 -10.745303 0 526100 -10.745303 -10.745303 0.0029911701 -0.0022749483 0.0057316271 0.0055168315 -10.745303 0 526200 -10.745303 -10.745303 5.7309456e-05 5.2904212e-05 8.9402971e-05 2.9621184e-05 -10.745303 0 526297 -10.745303 -10.745303 1.1363993e-05 8.3751549e-06 4.4752501e-07 2.5269299e-05 -10.745303 0 Loop time of 4.72274 on 1 procs for 729 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7452299157 -10.7453027827 -10.7453027827 Force two-norm initial, final = 0.0303661 7.25947e-08 Force max component initial, final = 0.0288089 6.63936e-08 Final line search alpha, max atom move = 1 6.63936e-08 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0819 | 4.0819 | 4.0819 | 0.0 | 86.43 Neigh | 0.042542 | 0.042542 | 0.042542 | 0.0 | 0.90 Comm | 0.10545 | 0.10545 | 0.10545 | 0.0 | 2.23 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.0014331 | 0.0014331 | 0.0014331 | 0.0 | 0.03 Other | | 0.4912 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526297 -10.745288 -10.745288 -0.07428044 -3.539016 3.2006133 0.1155614 -10.745288 0 526300 -10.745292 -10.745292 2.4954266 1.3035022 2.5137292 3.6690485 -10.745292 0 526400 -10.745294 -10.745294 0.024767204 0.034500141 -0.067322908 0.10712438 -10.745294 0 526500 -10.745294 -10.745294 -0.049754459 -0.023007722 -0.064267575 -0.061988081 -10.745294 0 526600 -10.745294 -10.745294 0.049779746 0.04888006 0.037574092 0.062885085 -10.745294 0 526700 -10.745294 -10.745294 0.050891292 0.051329437 0.027964556 0.073379883 -10.745294 0 526800 -10.745294 -10.745294 7.0672262e-05 -3.0900233e-06 0.00027422518 -5.911837e-05 -10.745294 0 526900 -10.745294 -10.745294 1.2176827e-06 2.9115332e-05 -3.5911654e-05 1.044937e-05 -10.745294 0 526910 -10.745294 -10.745294 8.01892e-05 -0.00029510715 1.6565503e-05 0.00051910925 -10.745294 0 Loop time of 3.8637 on 1 procs for 613 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7452877942 -10.7452941119 -10.7452941119 Force two-norm initial, final = 0.0126814 1.57942e-06 Force max component initial, final = 0.00929688 1.36368e-06 Final line search alpha, max atom move = 1 1.36368e-06 Iterations, force evaluations = 613 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3924 | 3.3924 | 3.3924 | 0.0 | 87.80 Neigh | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.03 Comm | 0.14616 | 0.14616 | 0.14616 | 0.0 | 3.78 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0015013 | 0.0015013 | 0.0015013 | 0.0 | 0.04 Other | | 0.3223 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 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 : 526910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526910 -10.742819 -10.742819 3.3465237 -5.0486096 4.2557498 10.832431 -10.742819 0 527000 -10.742886 -10.742886 -0.10175507 0.047035269 -0.27319514 -0.079105327 -10.742886 0 527100 -10.742886 -10.742886 0.01896965 -9.9471475e-05 -0.0088805876 0.065889009 -10.742886 0 527200 -10.742886 -10.742886 -0.013017023 -0.023151848 0.0083371946 -0.024236416 -10.742886 0 527300 -10.742886 -10.742886 -0.00047261519 -0.00016553067 -0.00079027298 -0.00046204192 -10.742886 0 527348 -10.742886 -10.742886 0.00049809326 0.00066536946 0.00053708717 0.00029182315 -10.742886 0 Loop time of 2.82629 on 1 procs for 438 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7428190756 -10.742886375 -10.742886375 Force two-norm initial, final = 0.0339745 2.53739e-06 Force max component initial, final = 0.0284564 1.74839e-06 Final line search alpha, max atom move = 1 1.74839e-06 Iterations, force evaluations = 438 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3964 | 2.3964 | 2.3964 | 0.0 | 84.79 Neigh | 0.0048943 | 0.0048943 | 0.0048943 | 0.0 | 0.17 Comm | 0.17916 | 0.17916 | 0.17916 | 0.0 | 6.34 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.03 Other | | 0.2448 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 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 : 527348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527348 -10.738501 -10.738501 6.0553099 -6.0079868 4.8975302 19.276386 -10.738501 0 527400 -10.73869 -10.73869 0.12523517 0.11327396 0.043007398 0.21942415 -10.73869 0 527500 -10.738694 -10.738694 0.21265188 0.23109311 0.066529316 0.34033323 -10.738694 0 527600 -10.738694 -10.738694 0.14783548 0.26211677 0.14722447 0.034165212 -10.738694 0 527700 -10.738695 -10.738695 -0.055325929 -0.11137391 -0.094150582 0.039546708 -10.738695 0 527800 -10.738695 -10.738695 0.00033008995 0.00081721857 0.00042058771 -0.00024753641 -10.738695 0 527819 -10.738695 -10.738695 -0.0005897625 -0.00070250671 -0.00045167687 -0.00061510393 -10.738695 0 Loop time of 2.98978 on 1 procs for 471 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7385010695 -10.7386948392 -10.7386948392 Force two-norm initial, final = 0.0557651 3.3029e-06 Force max component initial, final = 0.0506445 1.84645e-06 Final line search alpha, max atom move = 1 1.84645e-06 Iterations, force evaluations = 471 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5233 | 2.5233 | 2.5233 | 0.0 | 84.40 Neigh | 0.040947 | 0.040947 | 0.040947 | 0.0 | 1.37 Comm | 0.037941 | 0.037941 | 0.037941 | 0.0 | 1.27 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.021203 | 0.021203 | 0.021203 | 0.0 | 0.71 Other | | 0.3662 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 527819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527819 -10.733213 -10.733213 7.796632 -6.4428803 5.129096 24.70368 -10.733213 0 527900 -10.733508 -10.733508 0.70621188 1.5095278 1.9595503 -1.3504425 -10.733508 0 528000 -10.733516 -10.733516 -0.041068884 -0.066714607 -0.09208295 0.035590906 -10.733516 0 528100 -10.733516 -10.733516 0.0015011914 -0.0043362527 0.10931389 -0.10047406 -10.733516 0 528200 -10.733516 -10.733516 0.0060137011 0.0087239147 0.0035621546 0.0057550339 -10.733516 0 528300 -10.733516 -10.733516 -0.00095357276 -0.00058889811 -0.0010313955 -0.0012404247 -10.733516 0 528346 -10.733516 -10.733516 -0.00019412609 -4.2632088e-05 -0.00025931956 -0.00028042662 -10.733516 0 Loop time of 3.46341 on 1 procs for 527 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7332132571 -10.7335164221 -10.7335164221 Force two-norm initial, final = 0.0699125 1.01279e-06 Force max component initial, final = 0.064918 7.36865e-07 Final line search alpha, max atom move = 1 7.36865e-07 Iterations, force evaluations = 527 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6949 | 2.6949 | 2.6949 | 0.0 | 77.81 Neigh | 0.093385 | 0.093385 | 0.093385 | 0.0 | 2.70 Comm | 0.1837 | 0.1837 | 0.1837 | 0.0 | 5.30 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.0012963 | 0.0012963 | 0.0012963 | 0.0 | 0.04 Other | | 0.49 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528346 -10.727738 -10.727738 8.1540914 -6.5465264 4.8642772 26.144523 -10.727738 0 528400 -10.72807 -10.72807 -0.11132794 -0.25555551 0.041290936 -0.11971924 -10.72807 0 528500 -10.728076 -10.728076 -0.06830274 -0.039068481 -0.055867453 -0.10997228 -10.728076 0 528600 -10.728076 -10.728076 0.017525587 0.033566635 0.0039795022 0.015030623 -10.728076 0 528700 -10.728076 -10.728076 -6.8103677e-05 2.6493655e-05 -0.0001508271 -7.9977584e-05 -10.728076 0 528800 -10.728076 -10.728076 -0.0042755765 -0.0034888746 -0.003360213 -0.005977642 -10.728076 0 528900 -10.728076 -10.728076 -2.3017344e-05 -4.8780133e-05 4.5110798e-05 -6.5382697e-05 -10.728076 0 529000 -10.728076 -10.728076 4.4378297e-06 -1.4620295e-06 1.8985077e-05 -4.2095586e-06 -10.728076 0 529100 -10.728076 -10.728076 -4.3544765e-09 -3.7656164e-09 -1.2611999e-08 3.3141861e-09 -10.728076 0 529200 -10.728076 -10.728076 -4.2295793e-10 -4.0794115e-10 -5.682596e-10 -2.9267303e-10 -10.728076 0 529213 -10.728076 -10.728076 9.6136907e-11 2.0246255e-10 4.4985884e-10 -3.6391067e-10 -10.728076 0 Loop time of 5.6006 on 1 procs for 867 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 = -10.7277382965 -10.7280764857 -10.7280764857 Force two-norm initial, final = 0.0735761 1.6176e-12 Force max component initial, final = 0.0687245 1.18278e-12 Final line search alpha, max atom move = 1 1.18278e-12 Iterations, force evaluations = 867 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.764 | 4.764 | 4.764 | 0.0 | 85.06 Neigh | 0.088422 | 0.088422 | 0.088422 | 0.0 | 1.58 Comm | 0.12763 | 0.12763 | 0.12763 | 0.0 | 2.28 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.018045 | 0.018045 | 0.018045 | 0.0 | 0.32 Other | | 0.6022 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 529213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529213 -10.722575 -10.722575 7.9014813 -5.7549703 4.3775007 25.081914 -10.722575 0 529300 -10.722885 -10.722885 0.35155888 0.48057971 0.2251127 0.34898423 -10.722885 0 529400 -10.722888 -10.722888 0.046201663 0.074048633 -0.062727759 0.12728412 -10.722888 0 529500 -10.722889 -10.722889 0.042029472 -0.053770534 0.14422003 0.035638916 -10.722889 0 529600 -10.72289 -10.72289 0.0020254775 -0.014009681 0.012293821 0.0077922922 -10.72289 0 529700 -10.72289 -10.72289 0.0048801641 -0.0057538122 -0.0044377359 0.02483204 -10.72289 0 529800 -10.72289 -10.72289 0.00097931885 -0.00037946967 0.00078998083 0.0025274454 -10.72289 0 529900 -10.72289 -10.72289 1.4465687e-05 -3.6068194e-05 7.059822e-05 8.8670359e-06 -10.72289 0 529927 -10.72289 -10.72289 -5.7937234e-08 -4.791034e-07 1.6850348e-08 2.8844135e-07 -10.72289 0 Loop time of 4.59732 on 1 procs for 714 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7225754056 -10.7228904452 -10.7228904452 Force two-norm initial, final = 0.0701734 5.3309e-08 Force max component initial, final = 0.0659522 1.17781e-08 Final line search alpha, max atom move = 0.5 5.88906e-09 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8943 | 3.8943 | 3.8943 | 0.0 | 84.71 Neigh | 0.029125 | 0.029125 | 0.029125 | 0.0 | 0.63 Comm | 0.2101 | 0.2101 | 0.2101 | 0.0 | 4.57 Output | 0.02069 | 0.02069 | 0.02069 | 0.0 | 0.45 Modify | 0.0014567 | 0.0014567 | 0.0014567 | 0.0 | 0.03 Other | | 0.4416 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 529927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529927 -10.718058 -10.718058 6.9521429 -5.1752572 3.662257 22.369429 -10.718058 0 530000 -10.718306 -10.718306 -0.63455782 -1.1949649 -1.540076 0.83136742 -10.718306 0 530100 -10.718307 -10.718307 -0.076286749 -0.088793503 -0.070205432 -0.069861314 -10.718307 0 530200 -10.718307 -10.718307 0.0056591616 0.0020116444 0.0074499142 0.0075159261 -10.718307 0 530300 -10.718307 -10.718307 -0.00010501259 0.00078430357 -1.4769475e-05 -0.0010845719 -10.718307 0 530325 -10.718307 -10.718307 0.0006602838 0.00015425641 0.00023180076 0.0015947942 -10.718307 0 Loop time of 2.55174 on 1 procs for 398 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7180578572 -10.7183067171 -10.7183067171 Force two-norm initial, final = 0.0625097 4.37043e-06 Force max component initial, final = 0.0588388 4.19466e-06 Final line search alpha, max atom move = 1 4.19466e-06 Iterations, force evaluations = 398 793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1434 | 2.1434 | 2.1434 | 0.0 | 84.00 Neigh | 0.023633 | 0.023633 | 0.023633 | 0.0 | 0.93 Comm | 0.093402 | 0.093402 | 0.093402 | 0.0 | 3.66 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.03 Other | | 0.2904 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 530325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530325 -10.71435 -10.71435 6.0536295 -4.1479897 3.049072 19.259806 -10.71435 0 530400 -10.71452 -10.71452 0.011917834 0.9346265 -0.52772952 -0.37114348 -10.71452 0 530500 -10.714527 -10.714527 0.17857597 0.77534754 0.16271934 -0.40233898 -10.714527 0 530600 -10.714529 -10.714529 0.10536593 0.28087393 -0.090467756 0.12569161 -10.714529 0 530700 -10.714529 -10.714529 -0.012284691 -0.019004616 -0.010251103 -0.0075983554 -10.714529 0 530800 -10.714529 -10.714529 0.060765345 0.054219515 0.10789869 0.020177833 -10.714529 0 530900 -10.714529 -10.714529 -0.0030824015 -0.0033350134 -0.0031233398 -0.0027888514 -10.714529 0 531000 -10.714529 -10.714529 0.00022656035 0.00015223874 9.0674372e-05 0.00043676793 -10.714529 0 531100 -10.714529 -10.714529 -0.00026069355 -0.00015973624 -0.00022116229 -0.00040118214 -10.714529 0 531200 -10.714529 -10.714529 5.4648056e-05 3.8686031e-05 5.2022484e-05 7.3235653e-05 -10.714529 0 531300 -10.714529 -10.714529 -2.2749443e-06 -2.3264094e-06 -1.7987287e-06 -2.6996947e-06 -10.714529 0 531382 -10.714529 -10.714529 1.8203957e-10 -6.7907879e-09 8.7208799e-09 -1.3839733e-09 -10.714529 0 Loop time of 6.73872 on 1 procs for 1057 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7143503361 -10.7145293224 -10.7145293224 Force two-norm initial, final = 0.053548 1.00602e-09 Force max component initial, final = 0.0506742 2.31032e-10 Final line search alpha, max atom move = 0.5 1.15516e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.682 | 5.682 | 5.682 | 0.0 | 84.32 Neigh | 0.047308 | 0.047308 | 0.047308 | 0.0 | 0.70 Comm | 0.1903 | 0.1903 | 0.1903 | 0.0 | 2.82 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.002069 | 0.002069 | 0.002069 | 0.0 | 0.03 Other | | 0.8167 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 531382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531382 -10.711555 -10.711555 4.9426194 -2.6936836 2.3351297 15.186412 -10.711555 0 531400 -10.711652 -10.711652 0.24570307 0.53233484 -0.071802969 0.27657733 -10.711652 0 531500 -10.711664 -10.711664 0.15722828 0.20836971 0.22053421 0.042780904 -10.711664 0 531600 -10.711665 -10.711665 -0.024135722 -0.0069645958 -0.11617546 0.050732888 -10.711665 0 531700 -10.711665 -10.711665 0.0048576041 -0.077904584 0.085374844 0.0071025529 -10.711665 0 531800 -10.711665 -10.711665 0.00056170964 0.0054710411 0.0052842517 -0.0090701638 -10.711665 0 531900 -10.711665 -10.711665 -0.0021143398 -0.0038285633 -0.0039026977 0.0013882415 -10.711665 0 532000 -10.711665 -10.711665 0.00016922337 0.00019809542 0.00020173349 0.00010784121 -10.711665 0 532088 -10.711665 -10.711665 1.4842662e-08 -2.7078844e-06 2.7880252e-06 -3.5612852e-08 -10.711665 0 Loop time of 4.57555 on 1 procs for 706 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7115551062 -10.7116648706 -10.7116648706 Force two-norm initial, final = 0.0418811 1.93407e-08 Force max component initial, final = 0.039967 7.33876e-09 Final line search alpha, max atom move = 0.5 3.66938e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8543 | 3.8543 | 3.8543 | 0.0 | 84.24 Neigh | 0.064905 | 0.064905 | 0.064905 | 0.0 | 1.42 Comm | 0.10744 | 0.10744 | 0.10744 | 0.0 | 2.35 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.0014603 | 0.0014603 | 0.0014603 | 0.0 | 0.03 Other | | 0.5472 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532088 -10.709707 -10.709707 3.2249269 -1.7142896 1.3950731 9.9939971 -10.709707 0 532100 -10.709746 -10.709746 -0.61845321 -1.1276331 -3.0158133 2.2880868 -10.709746 0 532200 -10.709756 -10.709756 0.027189798 0.051926362 0.034138268 -0.004495236 -10.709756 0 532300 -10.709756 -10.709756 0.088150827 0.10736355 0.1107696 0.046319327 -10.709756 0 532400 -10.709756 -10.709756 0.0060930716 0.0076956054 0.0013906437 0.0091929657 -10.709756 0 532497 -10.709756 -10.709756 -9.4888227e-08 1.9225634e-06 -1.5315677e-06 -6.7566043e-07 -10.709756 0 Loop time of 2.6682 on 1 procs for 409 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7097065728 -10.7097562046 -10.7097562046 Force two-norm initial, final = 0.0275047 7.35993e-08 Force max component initial, final = 0.0263074 1.54112e-08 Final line search alpha, max atom move = 0.5 7.7056e-09 Iterations, force evaluations = 409 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.346 | 2.346 | 2.346 | 0.0 | 87.93 Neigh | 0.025881 | 0.025881 | 0.025881 | 0.0 | 0.97 Comm | 0.090809 | 0.090809 | 0.090809 | 0.0 | 3.40 Output | 0.016516 | 0.016516 | 0.016516 | 0.0 | 0.62 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.03 Other | | 0.1882 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 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 : 532497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532497 -10.708812 -10.708812 1.2689269 -1.1390967 0.62702889 4.3188486 -10.708812 0 532500 -10.708813 -10.708813 1.2706674 0.76961971 -0.77019378 3.8125764 -10.708813 0 532600 -10.708823 -10.708823 -0.0078848747 -0.033502068 -0.040443533 0.050290977 -10.708823 0 532700 -10.708823 -10.708823 -0.0028884013 0.02429139 -0.0044713008 -0.028485293 -10.708823 0 532800 -10.708823 -10.708823 0.001245996 -0.023227059 -0.0024149108 0.029379957 -10.708823 0 532900 -10.708823 -10.708823 0.0021386617 0.0022070427 0.0021880772 0.0020208652 -10.708823 0 533000 -10.708823 -10.708823 -4.1158823e-05 -4.7101506e-05 -3.6384245e-05 -3.9990717e-05 -10.708823 0 533080 -10.708823 -10.708823 2.1088699e-06 9.2824173e-07 6.389443e-06 -9.9107492e-07 -10.708823 0 Loop time of 3.74857 on 1 procs for 583 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 = -10.7088116597 -10.7088233751 -10.7088233751 Force two-norm initial, final = 0.0121853 1.82489e-08 Force max component initial, final = 0.0113702 1.68223e-08 Final line search alpha, max atom move = 1 1.68223e-08 Iterations, force evaluations = 583 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.172 | 3.172 | 3.172 | 0.0 | 84.62 Neigh | 0.022635 | 0.022635 | 0.022635 | 0.0 | 0.60 Comm | 0.099535 | 0.099535 | 0.099535 | 0.0 | 2.66 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.03 Other | | 0.453 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533080 -10.708878 -10.708878 -0.28215725 -0.17429292 -0.090054312 -0.58212452 -10.708878 0 533100 -10.708879 -10.708879 -0.036962639 -0.26949525 0.031261526 0.12734581 -10.708879 0 533200 -10.708879 -10.708879 0.011029234 0.014720193 0.012231268 0.0061362397 -10.708879 0 533261 -10.708879 -10.708879 0.00055303754 0.00060666729 -0.00019699606 0.0012494414 -10.708879 0 Loop time of 1.10954 on 1 procs for 181 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7088780238 -10.7088788227 -10.7088788227 Force two-norm initial, final = 0.00177254 4.30876e-06 Force max component initial, final = 0.00153265 3.28959e-06 Final line search alpha, max atom move = 1 3.28959e-06 Iterations, force evaluations = 181 361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91098 | 0.91098 | 0.91098 | 0.0 | 82.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043202 | 0.043202 | 0.043202 | 0.0 | 3.89 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.03 Other | | 0.1549 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533261 -10.709906 -10.709906 -1.5948043 0.94342585 -0.72623621 -5.0016025 -10.709906 0 533300 -10.709919 -10.709919 -0.4338439 -0.23727153 -0.85652132 -0.20773885 -10.709919 0 533400 -10.70992 -10.70992 -0.0099259149 -0.021944414 -0.012112515 0.0042791842 -10.70992 0 533500 -10.70992 -10.70992 -0.00023752474 -0.0001539535 -0.0006120081 5.338739e-05 -10.70992 0 533600 -10.70992 -10.70992 -0.00025868702 -0.00028347203 -0.00048481324 -7.7757942e-06 -10.70992 0 533631 -10.70992 -10.70992 -4.2681561e-07 1.6888092e-05 -1.7778495e-05 -3.9004429e-07 -10.70992 0 Loop time of 2.33583 on 1 procs for 370 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7099062054 -10.7099198083 -10.7099198083 Force two-norm initial, final = 0.0138285 1.03046e-07 Force max component initial, final = 0.0131683 4.68046e-08 Final line search alpha, max atom move = 0.5 2.34023e-08 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9253 | 1.9253 | 1.9253 | 0.0 | 82.42 Neigh | 0.0021131 | 0.0021131 | 0.0021131 | 0.0 | 0.09 Comm | 0.10807 | 0.10807 | 0.10807 | 0.0 | 4.63 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.03 Other | | 0.2995 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 533631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533631 -10.711875 -10.711875 -3.0319105 1.8658504 -1.3744889 -9.5870931 -10.711875 0 533700 -10.711922 -10.711922 -0.073657386 -0.14284642 0.051597043 -0.12972278 -10.711922 0 533800 -10.711924 -10.711924 -0.024762275 -0.016229761 -0.0053842433 -0.05267282 -10.711924 0 533900 -10.711924 -10.711924 0.0059819854 0.0031033758 0.001846398 0.012996182 -10.711924 0 534000 -10.711924 -10.711924 -0.00024926274 -0.0010226652 0.00065928349 -0.00038440645 -10.711924 0 534100 -10.711924 -10.711924 -0.0022072283 -0.0028194385 -0.002149032 -0.0016532144 -10.711924 0 534200 -10.711924 -10.711924 -0.00068516122 -0.0010258124 -0.00022501872 -0.00080465256 -10.711924 0 534300 -10.711924 -10.711924 -5.8522474e-05 -2.1406023e-05 -9.1333576e-05 -6.2827821e-05 -10.711924 0 534337 -10.711924 -10.711924 -8.7194623e-09 2.2538996e-07 -1.2553705e-06 1.0038221e-06 -10.711924 0 Loop time of 4.47662 on 1 procs for 706 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7118751155 -10.7119238321 -10.7119238321 Force two-norm initial, final = 0.0265103 1.30446e-07 Force max component initial, final = 0.0252393 2.64268e-08 Final line search alpha, max atom move = 0.5 1.32134e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8632 | 3.8632 | 3.8632 | 0.0 | 86.30 Neigh | 0.019526 | 0.019526 | 0.019526 | 0.0 | 0.44 Comm | 0.1037 | 0.1037 | 0.1037 | 0.0 | 2.32 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0014114 | 0.0014114 | 0.0014114 | 0.0 | 0.03 Other | | 0.4885 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 534337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534337 -10.714766 -10.714766 -4.3793646 2.7610449 -2.0141262 -13.885013 -10.714766 0 534400 -10.714866 -10.714866 0.25189608 0.37472165 0.0023466144 0.37861997 -10.714866 0 534500 -10.714869 -10.714869 -0.31137936 -0.2805106 -0.30450942 -0.34911805 -10.714869 0 534600 -10.714869 -10.714869 0.08259974 0.1469195 -0.019360942 0.12024067 -10.714869 0 534700 -10.714869 -10.714869 -0.098668729 -0.22670376 -0.25105163 0.18174921 -10.714869 0 534800 -10.71487 -10.71487 0.011570996 0.032654485 0.015668558 -0.013610056 -10.71487 0 534900 -10.71487 -10.71487 -0.0011035911 -0.0014685478 -7.1098468e-05 -0.0017711269 -10.71487 0 534977 -10.71487 -10.71487 -0.0015773337 -0.0012899125 -0.0015729584 -0.0018691301 -10.71487 0 Loop time of 3.86029 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7147664029 -10.7148695352 -10.7148695352 Force two-norm initial, final = 0.0384304 7.27711e-06 Force max component initial, final = 0.036549 4.92012e-06 Final line search alpha, max atom move = 1 4.92012e-06 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3637 | 3.3637 | 3.3637 | 0.0 | 87.14 Neigh | 0.022627 | 0.022627 | 0.022627 | 0.0 | 0.59 Comm | 0.059894 | 0.059894 | 0.059894 | 0.0 | 1.55 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 0.03 Other | | 0.4126 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 534977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534977 -10.718539 -10.718539 -5.3950693 4.0467492 -2.5852821 -17.646675 -10.718539 0 535000 -10.718692 -10.718692 0.30707045 0.29419256 0.28704325 0.33997552 -10.718692 0 535100 -10.718709 -10.718709 -0.2007583 -0.11377667 -0.088109121 -0.40038911 -10.718709 0 535200 -10.718709 -10.718709 -0.0071718706 -0.00091781144 -0.0010139171 -0.019583883 -10.718709 0 535300 -10.718709 -10.718709 -0.0076024047 0.0097750515 0.0054010772 -0.037983343 -10.718709 0 535400 -10.718709 -10.718709 -0.001053015 -0.00037376526 -0.0011710268 -0.0016142528 -10.718709 0 535422 -10.718709 -10.718709 -0.00039086652 -0.00027774196 -0.00046565433 -0.00042920327 -10.718709 0 Loop time of 2.71105 on 1 procs for 445 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.718539486 -10.7187092366 -10.7187092366 Force two-norm initial, final = 0.0491391 1.85913e-06 Force max component initial, final = 0.0464413 1.22522e-06 Final line search alpha, max atom move = 1 1.22522e-06 Iterations, force evaluations = 445 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1633 | 2.1633 | 2.1633 | 0.0 | 79.80 Neigh | 0.049255 | 0.049255 | 0.049255 | 0.0 | 1.82 Comm | 0.1757 | 0.1757 | 0.1757 | 0.0 | 6.48 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.021241 | 0.021241 | 0.021241 | 0.0 | 0.78 Other | | 0.3013 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535422 -10.7231 -10.7231 -6.6069519 4.4305549 -3.3294949 -20.921916 -10.7231 0 535500 -10.723338 -10.723338 0.87385088 1.6470807 0.82917567 0.14529627 -10.723338 0 535600 -10.723341 -10.723341 -0.019393354 -0.14295239 0.11047736 -0.025705033 -10.723341 0 535700 -10.723341 -10.723341 0.156168 0.13431412 0.21540933 0.11878056 -10.723341 0 535800 -10.723342 -10.723342 0.064533586 0.097032758 0.028373725 0.068194275 -10.723342 0 535900 -10.723342 -10.723342 0.014409863 0.024679447 0.013670127 0.0048800148 -10.723342 0 536000 -10.723342 -10.723342 8.9021969e-05 4.9460054e-05 0.0001508917 6.671415e-05 -10.723342 0 536100 -10.723342 -10.723342 1.6755208e-07 -1.050733e-07 6.1881488e-07 -1.1085337e-08 -10.723342 0 536110 -10.723342 -10.723342 3.0891547e-06 7.2283128e-06 2.5100937e-07 1.7881419e-06 -10.723342 0 Loop time of 4.14575 on 1 procs for 688 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7231004242 -10.7233415278 -10.7233415278 Force two-norm initial, final = 0.0581618 1.96247e-08 Force max component initial, final = 0.0550469 1.90106e-08 Final line search alpha, max atom move = 1 1.90106e-08 Iterations, force evaluations = 688 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6299 | 3.6299 | 3.6299 | 0.0 | 87.56 Neigh | 0.047362 | 0.047362 | 0.047362 | 0.0 | 1.14 Comm | 0.078272 | 0.078272 | 0.078272 | 0.0 | 1.89 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0013669 | 0.0013669 | 0.0013669 | 0.0 | 0.03 Other | | 0.3886 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 536110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536110 -10.728261 -10.728261 -7.3848227 4.8759085 -3.928767 -23.10161 -10.728261 0 536200 -10.728559 -10.728559 -0.019790859 -0.0043175487 0.013871115 -0.068926143 -10.728559 0 536300 -10.728559 -10.728559 0.016531639 0.017080429 0.012876497 0.019637992 -10.728559 0 536400 -10.728559 -10.728559 -0.010464905 -0.0026194108 -0.008797756 -0.019977547 -10.728559 0 536500 -10.728559 -10.728559 0.003233317 -0.0043926038 0.0047471212 0.0093454336 -10.728559 0 536600 -10.728559 -10.728559 -0.00033522213 -0.0014607771 -7.465462e-05 0.00052976533 -10.728559 0 536700 -10.728559 -10.728559 -0.00011539728 -0.0001531968 -7.7833047e-05 -0.000115162 -10.728559 0 536800 -10.728559 -10.728559 -1.2273932e-06 -7.7534174e-08 1.5223929e-07 -3.7568848e-06 -10.728559 0 536801 -10.728559 -10.728559 9.8425593e-07 1.6385287e-06 1.2710852e-06 4.3153927e-08 -10.728559 0 Loop time of 4.1665 on 1 procs for 691 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7282610129 -10.7285589783 -10.7285589783 Force two-norm initial, final = 0.06432 5.52214e-09 Force max component initial, final = 0.0607637 4.30784e-09 Final line search alpha, max atom move = 1 4.30784e-09 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3549 | 3.3549 | 3.3549 | 0.0 | 80.52 Neigh | 0.045233 | 0.045233 | 0.045233 | 0.0 | 1.09 Comm | 0.10665 | 0.10665 | 0.10665 | 0.0 | 2.56 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0013134 | 0.0013134 | 0.0013134 | 0.0 | 0.03 Other | | 0.6582 | | | 15.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 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 : 536801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536801 -10.733689 -10.733689 -7.3585309 5.7628399 -4.2616271 -23.576806 -10.733689 0 536900 -10.734002 -10.734002 0.18467263 -0.98624818 0.42484811 1.115418 -10.734002 0 537000 -10.734004 -10.734004 0.087777051 0.2225901 0.058528444 -0.017787388 -10.734004 0 537100 -10.734004 -10.734004 0.070527944 -0.057624679 0.1093363 0.15987221 -10.734004 0 537200 -10.734004 -10.734004 0.0014498511 0.010219083 0.0019275171 -0.0077970467 -10.734004 0 537300 -10.734004 -10.734004 0.0023869032 -0.0021549125 0.015132963 -0.0058173406 -10.734004 0 537400 -10.734004 -10.734004 8.9168191e-05 0.00026238932 5.5958207e-05 -5.0842953e-05 -10.734004 0 537423 -10.734004 -10.734004 -0.00018255053 -0.0001248429 -0.00035304172 -6.9766964e-05 -10.734004 0 Loop time of 3.73949 on 1 procs for 622 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7336894537 -10.734003981 -10.734003981 Force two-norm initial, final = 0.066202 1.05327e-06 Force max component initial, final = 0.0619934 9.28091e-07 Final line search alpha, max atom move = 1 9.28091e-07 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1775 | 3.1775 | 3.1775 | 0.0 | 84.97 Neigh | 0.070587 | 0.070587 | 0.070587 | 0.0 | 1.89 Comm | 0.16575 | 0.16575 | 0.16575 | 0.0 | 4.43 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.021629 | 0.021629 | 0.021629 | 0.0 | 0.58 Other | | 0.3038 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 537423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537423 -10.738868 -10.738868 -6.8378799 5.9339511 -4.5051964 -21.942395 -10.738868 0 537500 -10.739137 -10.739137 0.62248422 0.74802183 0.067293582 1.0521372 -10.739137 0 537600 -10.739144 -10.739144 0.0058913078 0.018994913 -0.023438804 0.022117814 -10.739144 0 537700 -10.739144 -10.739144 0.0082033212 0.0080348464 -0.024684275 0.041259392 -10.739144 0 537800 -10.739144 -10.739144 0.0043382216 0.014732432 0.0034569108 -0.0051746785 -10.739144 0 537900 -10.739144 -10.739144 -2.0231805e-05 0.00016923564 0.0016132638 -0.0018431948 -10.739144 0 537991 -10.739144 -10.739144 0.00028125038 0.000504459 0.00020651126 0.00013278088 -10.739144 0 Loop time of 3.41051 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7388684379 -10.7391439394 -10.7391439394 Force two-norm initial, final = 0.0622367 1.67864e-06 Force max component initial, final = 0.0576776 1.32538e-06 Final line search alpha, max atom move = 1 1.32538e-06 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7918 | 2.7918 | 2.7918 | 0.0 | 81.86 Neigh | 0.025778 | 0.025778 | 0.025778 | 0.0 | 0.76 Comm | 0.12675 | 0.12675 | 0.12675 | 0.0 | 3.72 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.03 Other | | 0.4649 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 537991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537991 -10.743072 -10.743072 -5.4900148 5.4897893 -4.4536039 -17.50623 -10.743072 0 538000 -10.743192 -10.743192 -1.0814584 -0.55213702 -0.19477112 -2.4974669 -10.743192 0 538100 -10.743247 -10.743247 0.14338613 0.15566206 0.035332833 0.23916351 -10.743247 0 538200 -10.743248 -10.743248 0.048616808 0.11839498 -0.11592122 0.14337667 -10.743248 0 538300 -10.743248 -10.743248 0.087454611 0.02702482 0.16185389 0.073485126 -10.743248 0 538400 -10.743249 -10.743249 -0.094869243 0.015307256 -0.10367362 -0.19624137 -10.743249 0 538500 -10.743249 -10.743249 -0.00041903481 -0.00067812776 -0.00048731018 -9.1666484e-05 -10.743249 0 538600 -10.743249 -10.743249 -6.7965565e-05 -6.3035716e-05 -0.00011137073 -2.9490253e-05 -10.743249 0 538700 -10.743249 -10.743249 5.7584368e-07 8.6733372e-07 1.7255268e-07 6.8764464e-07 -10.743249 0 538800 -10.743249 -10.743249 6.9727911e-08 -1.0719999e-07 -2.9163892e-07 6.0802265e-07 -10.743249 0 538900 -10.743249 -10.743249 -9.2684342e-09 -4.5041379e-08 -2.037959e-08 3.7615667e-08 -10.743249 0 539000 -10.743249 -10.743249 -1.3727564e-09 -2.1189651e-09 -2.1036896e-09 1.0438555e-10 -10.743249 0 539046 -10.743249 -10.743249 6.2080769e-12 4.9264206e-11 5.9370684e-11 -9.001066e-11 -10.743249 0 Loop time of 6.33129 on 1 procs for 1055 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7430715127 -10.7432492437 -10.7432492437 Force two-norm initial, final = 0.0506777 1.13785e-12 Force max component initial, final = 0.0460037 2.36552e-13 Final line search alpha, max atom move = 0.5 1.18276e-13 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1391 | 5.1391 | 5.1391 | 0.0 | 81.17 Neigh | 0.05027 | 0.05027 | 0.05027 | 0.0 | 0.79 Comm | 0.34428 | 0.34428 | 0.34428 | 0.0 | 5.44 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.01 Modify | 0.0020533 | 0.0020533 | 0.0020533 | 0.0 | 0.03 Other | | 0.7952 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 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 : 539046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539046 -10.745479 -10.745479 -3.034755 4.7706137 -4.0062888 -9.8685899 -10.745479 0 539100 -10.745537 -10.745537 -0.51524919 0.074177253 -1.3285083 -0.29141656 -10.745537 0 539200 -10.745539 -10.745539 0.18649813 0.038267306 0.46569585 0.055531234 -10.745539 0 539300 -10.745539 -10.745539 0.065816118 0.13733134 -0.0091928618 0.069309876 -10.745539 0 539400 -10.74554 -10.74554 -0.017855703 -0.016677944 -0.017276892 -0.019612272 -10.74554 0 539500 -10.74554 -10.74554 -0.0029174675 -0.011192517 0.0030219177 -0.00058180319 -10.74554 0 539541 -10.74554 -10.74554 0.00031518194 0.00052938956 0.00010181288 0.00031434338 -10.74554 0 Loop time of 2.92998 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 = -10.7454791296 -10.745539571 -10.745539571 Force two-norm initial, final = 0.0312528 1.6596e-06 Force max component initial, final = 0.0259275 1.39047e-06 Final line search alpha, max atom move = 1 1.39047e-06 Iterations, force evaluations = 495 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2967 | 2.2967 | 2.2967 | 0.0 | 78.39 Neigh | 0.0021167 | 0.0021167 | 0.0021167 | 0.0 | 0.07 Comm | 0.22154 | 0.22154 | 0.22154 | 0.0 | 7.56 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.03 Other | | 0.4085 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 539541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539541 -10.745406 -10.745406 0.27388797 3.4879077 -3.1500701 0.48382638 -10.745406 0 539600 -10.745413 -10.745413 0.24782697 0.31291611 0.27506665 0.15549817 -10.745413 0 539700 -10.745413 -10.745413 -0.016729095 -0.022101941 -0.011511392 -0.016573953 -10.745413 0 539800 -10.745413 -10.745413 0.0097855447 0.001125728 -0.0013026163 0.029533522 -10.745413 0 539900 -10.745413 -10.745413 4.8338405e-05 0.00013898567 4.6247944e-05 -4.0218401e-05 -10.745413 0 540000 -10.745413 -10.745413 -1.560217e-05 -0.00029090272 0.00028103207 -3.6935869e-05 -10.745413 0 540056 -10.745413 -10.745413 5.3952531e-06 4.6808594e-06 4.6893257e-06 6.8155742e-06 -10.745413 0 Loop time of 3.04434 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7454064672 -10.7454128782 -10.7454128782 Force two-norm initial, final = 0.0125593 2.4993e-08 Force max component initial, final = 0.00916262 1.79044e-08 Final line search alpha, max atom move = 1 1.79044e-08 Iterations, force evaluations = 515 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4754 | 2.4754 | 2.4754 | 0.0 | 81.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11596 | 0.11596 | 0.11596 | 0.0 | 3.81 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.017282 | 0.017282 | 0.017282 | 0.0 | 0.57 Other | | 0.4355 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540056 -10.742623 -10.742623 3.9493404 1.7688741 -2.0014864 12.080633 -10.742623 0 540100 -10.742701 -10.742701 1.8572591 1.6215408 2.2029777 1.7472588 -10.742701 0 540200 -10.742704 -10.742704 0.1774509 0.25601804 -0.10647201 0.38280666 -10.742704 0 540300 -10.742705 -10.742705 -0.040821353 -0.10870331 -0.092998627 0.079237883 -10.742705 0 540400 -10.742705 -10.742705 -0.042091014 -0.06003356 -0.018328753 -0.047910728 -10.742705 0 540500 -10.742705 -10.742705 -0.0058363134 -0.0069352289 -0.0035309543 -0.0070427569 -10.742705 0 540600 -10.742705 -10.742705 -0.00081810128 0.00095639197 -0.0014403177 -0.0019703781 -10.742705 0 540700 -10.742705 -10.742705 -6.0432676e-05 -0.00041386018 -0.00011049635 0.0003430585 -10.742705 0 540777 -10.742705 -10.742705 -1.5084979e-07 -4.4675298e-05 2.0992941e-05 2.3229807e-05 -10.742705 0 Loop time of 4.31078 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7426232602 -10.7427048846 -10.7427048846 Force two-norm initial, final = 0.033331 2.66439e-07 Force max component initial, final = 0.0317357 1.1738e-07 Final line search alpha, max atom move = 0.5 5.86898e-08 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6138 | 3.6138 | 3.6138 | 0.0 | 83.83 Neigh | 0.020548 | 0.020548 | 0.020548 | 0.0 | 0.48 Comm | 0.22586 | 0.22586 | 0.22586 | 0.0 | 5.24 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0013483 | 0.0013483 | 0.0013483 | 0.0 | 0.03 Other | | 0.449 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 540777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540777 -10.737511 -10.737511 7.3035184 -0.092843212 -0.79187052 22.795269 -10.737511 0 540800 -10.737753 -10.737753 -1.4938492 -3.1205124 -0.86746224 -0.49357304 -10.737753 0 540900 -10.737774 -10.737774 0.2375498 0.31515772 0.33635007 0.061141609 -10.737774 0 541000 -10.737775 -10.737775 0.10986842 0.19993666 0.17318415 -0.043515562 -10.737775 0 541100 -10.737775 -10.737775 0.11209996 0.050754975 0.16061638 0.12492852 -10.737775 0 541200 -10.737778 -10.737778 0.03508204 0.055060751 -0.037600658 0.087786027 -10.737778 0 541300 -10.737778 -10.737778 -0.0049800826 -0.0073435716 -0.0031690563 -0.00442762 -10.737778 0 541400 -10.737778 -10.737778 0.0031095433 0.011570695 0.0024046018 -0.004646667 -10.737778 0 541500 -10.737778 -10.737778 -2.7088319e-05 -0.00064563646 0.00055493214 9.4393697e-06 -10.737778 0 541544 -10.737778 -10.737778 1.971021e-05 9.5747477e-05 -6.3803918e-05 2.7187071e-05 -10.737778 0 Loop time of 4.5952 on 1 procs for 767 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7375112745 -10.7377777613 -10.7377777613 Force two-norm initial, final = 0.061432 3.35981e-07 Force max component initial, final = 0.0598916 2.51654e-07 Final line search alpha, max atom move = 1 2.51654e-07 Iterations, force evaluations = 767 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7594 | 3.7594 | 3.7594 | 0.0 | 81.81 Neigh | 0.025696 | 0.025696 | 0.025696 | 0.0 | 0.56 Comm | 0.17028 | 0.17028 | 0.17028 | 0.0 | 3.71 Output | 0.020701 | 0.020701 | 0.020701 | 0.0 | 0.45 Modify | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 0.03 Other | | 0.6176 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 541544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541544 -10.730888 -10.730888 9.7563033 -1.753752 0.24145782 30.781204 -10.730888 0 541600 -10.73134 -10.73134 -0.70994678 -0.39375481 -2.1093648 0.3732793 -10.73134 0 541700 -10.731353 -10.731353 -0.18133505 -0.12052487 -0.023409299 -0.40007097 -10.731353 0 541800 -10.731354 -10.731354 -0.10751369 -0.13013258 0.01741236 -0.20982085 -10.731354 0 541900 -10.731354 -10.731354 -0.0063569393 -0.10113457 0.071694016 0.01036974 -10.731354 0 542000 -10.731354 -10.731354 -0.004427547 0.0086939827 -0.020587733 -0.0013888908 -10.731354 0 542100 -10.731354 -10.731354 0.00078512542 -0.0094845495 0.017484833 -0.0056449077 -10.731354 0 542200 -10.731354 -10.731354 0.003514245 0.0097502953 -0.013152185 0.013944625 -10.731354 0 542300 -10.731354 -10.731354 1.4590684e-05 0.00057681334 -0.0012170008 0.00068395952 -10.731354 0 542400 -10.731354 -10.731354 8.0895802e-06 2.6989322e-05 9.0986666e-05 -9.3707248e-05 -10.731354 0 542500 -10.731354 -10.731354 1.9193517e-05 1.0988558e-05 -7.3561539e-06 5.3948148e-05 -10.731354 0 542594 -10.731354 -10.731354 4.663527e-07 1.6545299e-06 -2.8244232e-07 2.6970481e-08 -10.731354 0 Loop time of 6.29671 on 1 procs for 1050 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7308876495 -10.7313541448 -10.7313541448 Force two-norm initial, final = 0.0830042 5.18192e-09 Force max component initial, final = 0.0808951 4.35042e-09 Final line search alpha, max atom move = 1 4.35042e-09 Iterations, force evaluations = 1050 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6784 | 5.6784 | 5.6784 | 0.0 | 90.18 Neigh | 0.08947 | 0.08947 | 0.08947 | 0.0 | 1.42 Comm | 0.11957 | 0.11957 | 0.11957 | 0.0 | 1.90 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.0020311 | 0.0020311 | 0.0020311 | 0.0 | 0.03 Other | | 0.4069 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 542594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542594 -10.723641 -10.723641 11.071768 -2.9678569 0.96509016 35.218071 -10.723641 0 542600 -10.724044 -10.724044 -1.4070804 -0.58265165 -0.80383773 -2.8347519 -10.724044 0 542700 -10.724232 -10.724232 -0.35241713 -0.64265808 -0.73330194 0.31870862 -10.724232 0 542800 -10.724235 -10.724235 -0.056784371 -0.13079404 -0.025991912 -0.01356716 -10.724235 0 542900 -10.724235 -10.724235 0.01277753 0.0455917 -0.023174834 0.015915723 -10.724235 0 543000 -10.724235 -10.724235 -0.018137547 -0.032941294 -0.022216335 0.00074498853 -10.724235 0 543100 -10.724235 -10.724235 -0.0064107099 -0.0063374073 -0.011241359 -0.0016533634 -10.724235 0 543200 -10.724235 -10.724235 -0.0046393504 -0.0069857337 -0.004288094 -0.0026442234 -10.724235 0 543300 -10.724235 -10.724235 2.8737291e-06 3.4484073e-06 2.0949138e-06 3.0778663e-06 -10.724235 0 543305 -10.724235 -10.724235 -6.8958502e-09 1.1313448e-05 2.5341433e-06 -1.3868279e-05 -10.724235 0 Loop time of 4.26192 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7236412341 -10.7242354705 -10.7242354705 Force two-norm initial, final = 0.0951518 6.26339e-08 Force max component initial, final = 0.0925894 3.6457e-08 Final line search alpha, max atom move = 0.5 1.82285e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7703 | 3.7703 | 3.7703 | 0.0 | 88.47 Neigh | 0.094247 | 0.094247 | 0.094247 | 0.0 | 2.21 Comm | 0.12818 | 0.12818 | 0.12818 | 0.0 | 3.01 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0013726 | 0.0013726 | 0.0013726 | 0.0 | 0.03 Other | | 0.2676 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 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 : 543305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543305 -10.716471 -10.716471 11.343162 -3.6536081 1.3682211 36.314873 -10.716471 0 543400 -10.71709 -10.71709 0.18446956 0.044447771 -1.0020507 1.5110116 -10.71709 0 543500 -10.717092 -10.717092 0.010498692 0.069646594 -0.067496953 0.029346436 -10.717092 0 543600 -10.717093 -10.717093 0.015058729 0.02620057 0.011234765 0.0077408504 -10.717093 0 543700 -10.717093 -10.717093 -0.0042242386 -0.0049451633 -0.0030054878 -0.0047220647 -10.717093 0 543800 -10.717093 -10.717093 -0.00026959793 -0.00037733451 -0.00032382485 -0.00010763444 -10.717093 0 543842 -10.717093 -10.717093 0.00048170691 0.00050259281 0.00034596809 0.00059655984 -10.717093 0 Loop time of 3.25139 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7164712884 -10.7170925577 -10.7170925577 Force two-norm initial, final = 0.09827 2.25632e-06 Force max component initial, final = 0.0955139 1.56895e-06 Final line search alpha, max atom move = 1 1.56895e-06 Iterations, force evaluations = 537 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5632 | 2.5632 | 2.5632 | 0.0 | 78.83 Neigh | 0.046345 | 0.046345 | 0.046345 | 0.0 | 1.43 Comm | 0.13392 | 0.13392 | 0.13392 | 0.0 | 4.12 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.03 Other | | 0.5068 | | | 15.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 543842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543842 -10.714351 -10.714351 4.1113542 0.82123373 -1.6836494 13.196478 -10.714351 0 543900 -10.714433 -10.714433 -0.38182147 0.29826939 -0.6227526 -0.82098119 -10.714433 0 544000 -10.714438 -10.714438 0.0053052529 0.053950886 -0.01874368 -0.019291448 -10.714438 0 544100 -10.714438 -10.714438 0.0075370001 -3.366989e-05 0.016728481 0.0059161894 -10.714438 0 544149 -10.714438 -10.714438 -4.8250335e-05 -2.4757328e-05 -0.000195433 7.5439325e-05 -10.714438 0 Loop time of 1.85592 on 1 procs for 307 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7143507793 -10.7144377103 -10.7144377103 Force two-norm initial, final = 0.0358611 8.02252e-07 Force max component initial, final = 0.0347247 5.1436e-07 Final line search alpha, max atom move = 1 5.1436e-07 Iterations, force evaluations = 307 613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6512 | 1.6512 | 1.6512 | 0.0 | 88.97 Neigh | 0.024594 | 0.024594 | 0.024594 | 0.0 | 1.33 Comm | 0.031776 | 0.031776 | 0.031776 | 0.0 | 1.71 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.03 Other | | 0.1477 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 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 : 544149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544149 -10.707065 -10.707065 10.970366 -4.0390767 0.98277368 35.967401 -10.707065 0 544200 -10.70762 -10.70762 -0.42457644 -1.0265169 1.1085472 -1.3557596 -10.70762 0 544300 -10.707654 -10.707654 -0.63984724 -0.3635389 -1.2902509 -0.26575195 -10.707654 0 544400 -10.707661 -10.707661 0.023161883 -0.23658185 0.010273009 0.29579449 -10.707661 0 544500 -10.707662 -10.707662 -0.017238579 0.0065465211 -0.044386591 -0.013875667 -10.707662 0 544600 -10.707662 -10.707662 0.084816621 0.11438654 0.10230945 0.037753872 -10.707662 0 544700 -10.707662 -10.707662 0.049286046 0.049485284 0.046615307 0.051757548 -10.707662 0 544800 -10.707662 -10.707662 0.030464148 0.019691382 0.020619799 0.051081263 -10.707662 0 544900 -10.707662 -10.707662 -0.0034187472 -0.0035627813 -7.4197539e-05 -0.0066192626 -10.707662 0 545000 -10.707662 -10.707662 -0.0024485155 0.00091746093 -0.0040628025 -0.004200205 -10.707662 0 545100 -10.707662 -10.707662 -0.00065696937 -0.00052723379 -0.0017083103 0.00026463599 -10.707662 0 545200 -10.707662 -10.707662 -0.00035212494 -0.00075567148 -0.00017863164 -0.0001220717 -10.707662 0 545221 -10.707662 -10.707662 -4.3924599e-07 1.9734898e-06 3.5770952e-06 -6.868323e-06 -10.707662 0 Loop time of 6.41511 on 1 procs for 1072 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.707065049 -10.7076620162 -10.7076620162 Force two-norm initial, final = 0.097369 7.83136e-08 Force max component initial, final = 0.0946602 1.80755e-08 Final line search alpha, max atom move = 0.5 9.03775e-09 Iterations, force evaluations = 1072 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3439 | 5.3439 | 5.3439 | 0.0 | 83.30 Neigh | 0.028991 | 0.028991 | 0.028991 | 0.0 | 0.45 Comm | 0.31593 | 0.31593 | 0.31593 | 0.0 | 4.92 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.01 Modify | 0.022484 | 0.022484 | 0.022484 | 0.0 | 0.35 Other | | 0.7034 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 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 : 545221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545221 -10.701236 -10.701236 9.8505067 -3.5500449 0.80888845 32.292676 -10.701236 0 545300 -10.70171 -10.70171 0.18954242 0.029095659 0.14433827 0.39519335 -10.70171 0 545400 -10.701716 -10.701716 -0.082898476 -0.079299319 0.012770135 -0.18216624 -10.701716 0 545500 -10.701716 -10.701716 -0.0044397046 -0.0052828625 -0.017209482 0.0091732309 -10.701716 0 545600 -10.701716 -10.701716 1.257946e-05 -6.3347822e-05 -0.00012355258 0.00022463878 -10.701716 0 545700 -10.701716 -10.701716 0.00042150866 0.00066397614 0.00060399997 -3.4501182e-06 -10.701716 0 545741 -10.701716 -10.701716 -4.7148455e-06 6.5680603e-07 2.3948098e-05 -3.8749441e-05 -10.701716 0 Loop time of 3.14697 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7012355086 -10.7017161524 -10.7017161524 Force two-norm initial, final = 0.0873892 1.30799e-07 Force max component initial, final = 0.085029 1.02028e-07 Final line search alpha, max atom move = 1 1.02028e-07 Iterations, force evaluations = 520 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7561 | 2.7561 | 2.7561 | 0.0 | 87.58 Neigh | 0.049433 | 0.049433 | 0.049433 | 0.0 | 1.57 Comm | 0.076311 | 0.076311 | 0.076311 | 0.0 | 2.42 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.021333 | 0.021333 | 0.021333 | 0.0 | 0.68 Other | | 0.2436 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 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 : 545741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545741 -10.696336 -10.696336 8.2076012 -3.4561451 1.0015333 27.077415 -10.696336 0 545800 -10.696672 -10.696672 1.0688301 2.1406547 -1.4180262 2.4838617 -10.696672 0 545900 -10.696684 -10.696684 -0.085676279 -0.10239604 -0.10174445 -0.052888352 -10.696684 0 546000 -10.696684 -10.696684 -0.012719889 -0.061901436 0.013367281 0.010374488 -10.696684 0 546100 -10.696684 -10.696684 -0.047820224 -0.027818085 -0.034328659 -0.081313929 -10.696684 0 546200 -10.696684 -10.696684 -0.00017107091 0.012526529 -0.014496439 0.0014566971 -10.696684 0 546300 -10.696684 -10.696684 -0.0018021596 -0.00015526364 -0.0038717226 -0.0013794926 -10.696684 0 546338 -10.696684 -10.696684 0.00082013668 -8.5832867e-05 0.0017507428 0.0007955001 -10.696684 0 Loop time of 3.61815 on 1 procs for 597 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6963355789 -10.6966843815 -10.6966843815 Force two-norm initial, final = 0.0735042 5.07847e-06 Force max component initial, final = 0.071328 4.61335e-06 Final line search alpha, max atom move = 1 4.61335e-06 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0361 | 3.0361 | 3.0361 | 0.0 | 83.91 Neigh | 0.050221 | 0.050221 | 0.050221 | 0.0 | 1.39 Comm | 0.11971 | 0.11971 | 0.11971 | 0.0 | 3.31 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.03 Other | | 0.4107 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 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 : 546338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546338 -10.692371 -10.692371 6.8632567 -2.7606247 0.87664122 22.473753 -10.692371 0 546400 -10.692607 -10.692607 0.053969126 0.15193592 0.10677504 -0.096803577 -10.692607 0 546500 -10.69261 -10.69261 -0.027503403 -0.015612169 -0.029238002 -0.037660039 -10.69261 0 546600 -10.69261 -10.69261 -0.022514377 -0.0037869909 -0.031609214 -0.032146926 -10.69261 0 546700 -10.69261 -10.69261 -0.0069519692 0.0075550874 -0.057266941 0.028855946 -10.69261 0 546800 -10.69261 -10.69261 -0.0036949221 -0.0072386738 0.0011566602 -0.0050027528 -10.69261 0 546900 -10.69261 -10.69261 -0.0081553777 -0.0046695794 -0.013004615 -0.0067919389 -10.69261 0 547000 -10.69261 -10.69261 -0.0011698503 -0.0035147323 0.00081715437 -0.00081197295 -10.69261 0 547067 -10.69261 -10.69261 -0.00020799236 -0.00011084283 -0.00019611839 -0.00031701586 -10.69261 0 Loop time of 4.388 on 1 procs for 729 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6923709556 -10.6926103826 -10.6926103826 Force two-norm initial, final = 0.0609537 1.49679e-06 Force max component initial, final = 0.0592233 8.35407e-07 Final line search alpha, max atom move = 1 8.35407e-07 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8168 | 3.8168 | 3.8168 | 0.0 | 86.98 Neigh | 0.048287 | 0.048287 | 0.048287 | 0.0 | 1.10 Comm | 0.18553 | 0.18553 | 0.18553 | 0.0 | 4.23 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0013957 | 0.0013957 | 0.0013957 | 0.0 | 0.03 Other | | 0.3357 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 547067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547067 -10.689355 -10.689355 5.6659975 -1.6641823 0.86420016 17.797975 -10.689355 0 547100 -10.689495 -10.689495 -0.22474846 -0.50773889 0.39160365 -0.55811015 -10.689495 0 547200 -10.689504 -10.689504 -0.0068179578 -0.13014846 0.032668715 0.077025868 -10.689504 0 547300 -10.689505 -10.689505 -0.028488018 0.013122862 -0.16678666 0.068199747 -10.689505 0 547400 -10.689505 -10.689505 -0.02930749 -0.1856154 -0.055900502 0.15359343 -10.689505 0 547500 -10.689506 -10.689506 -0.020921278 -0.0029229014 -0.041048138 -0.018792795 -10.689506 0 547600 -10.689506 -10.689506 8.8811377e-06 0.0050296741 -0.002888312 -0.0021147188 -10.689506 0 547700 -10.689506 -10.689506 0.00024121404 0.00032824261 0.0004651688 -6.9769289e-05 -10.689506 0 547773 -10.689506 -10.689506 -2.4082261e-07 -4.2269604e-07 -1.2864767e-07 -1.7112413e-07 -10.689506 0 Loop time of 4.23572 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6893554935 -10.6895058238 -10.6895058238 Force two-norm initial, final = 0.0481257 5.78091e-08 Force max component initial, final = 0.0469169 1.42612e-08 Final line search alpha, max atom move = 0.5 7.13061e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6644 | 3.6644 | 3.6644 | 0.0 | 86.51 Neigh | 0.026789 | 0.026789 | 0.026789 | 0.0 | 0.63 Comm | 0.066511 | 0.066511 | 0.066511 | 0.0 | 1.57 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0014145 | 0.0014145 | 0.0014145 | 0.0 | 0.03 Other | | 0.4764 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 547773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547773 -10.687244 -10.687244 3.6029846 -1.7777579 0.44214565 12.144566 -10.687244 0 547800 -10.68731 -10.68731 -0.017373281 0.0081656839 0.015412273 -0.0756978 -10.68731 0 547900 -10.687317 -10.687317 0.10808329 0.16178631 0.070196339 0.092267203 -10.687317 0 548000 -10.687317 -10.687317 0.040905912 0.072108403 -0.05131103 0.10192036 -10.687317 0 548100 -10.687317 -10.687317 -0.014361037 -0.024940659 -0.037097564 0.018955111 -10.687317 0 548200 -10.687317 -10.687317 0.00019532527 0.00014870398 0.00023507939 0.00020219244 -10.687317 0 548217 -10.687317 -10.687317 2.3128822e-05 2.8252583e-05 7.4630021e-05 -3.3496137e-05 -10.687317 0 Loop time of 2.66347 on 1 procs for 444 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6872437863 -10.6873166449 -10.6873166449 Force two-norm initial, final = 0.033046 3.70152e-07 Force max component initial, final = 0.0320227 1.96815e-07 Final line search alpha, max atom move = 1 1.96815e-07 Iterations, force evaluations = 444 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3026 | 2.3026 | 2.3026 | 0.0 | 86.45 Neigh | 0.022683 | 0.022683 | 0.022683 | 0.0 | 0.85 Comm | 0.076934 | 0.076934 | 0.076934 | 0.0 | 2.89 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.03 Other | | 0.2602 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 548217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548217 -10.686001 -10.686001 2.0752924 -1.1632963 0.24847007 7.1407036 -10.686001 0 548300 -10.686027 -10.686027 0.011812766 0.31938144 -0.20072593 -0.083217209 -10.686027 0 548400 -10.686027 -10.686027 0.0002798068 -0.00091811183 0.0011013739 0.00065615839 -10.686027 0 548500 -10.686027 -10.686027 -0.00022816723 3.8811175e-05 -0.00094808391 0.00022477104 -10.686027 0 548573 -10.686027 -10.686027 1.7586058e-07 -5.2067535e-07 3.1822502e-07 7.3003209e-07 -10.686027 0 Loop time of 2.14395 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6860006266 -10.6860266654 -10.6860266654 Force two-norm initial, final = 0.0194834 4.07301e-08 Force max component initial, final = 0.018832 7.73812e-09 Final line search alpha, max atom move = 0.5 3.86906e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7985 | 1.7985 | 1.7985 | 0.0 | 83.89 Neigh | 0.019643 | 0.019643 | 0.019643 | 0.0 | 0.92 Comm | 0.10674 | 0.10674 | 0.10674 | 0.0 | 4.98 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.021164 | 0.021164 | 0.021164 | 0.0 | 0.99 Other | | 0.1978 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548573 -10.685612 -10.685612 0.89318461 -0.27568621 0.27371481 2.6815252 -10.685612 0 548600 -10.685615 -10.685615 -0.019120274 -0.0025117607 -0.012525804 -0.042323257 -10.685615 0 548700 -10.685616 -10.685616 -0.0017126204 -0.0069001285 0.0015863536 0.00017591366 -10.685616 0 548800 -10.685616 -10.685616 -0.0058348323 -0.0079056936 0.0095975551 -0.019196358 -10.685616 0 548900 -10.685616 -10.685616 -0.0008942462 -0.0024256243 -0.00024420917 -1.2905081e-05 -10.685616 0 549000 -10.685616 -10.685616 -0.00083360724 -0.00049436448 -0.00074641596 -0.0012600413 -10.685616 0 549100 -10.685616 -10.685616 3.4087262e-05 4.7681303e-06 -1.4050913e-05 0.00011154457 -10.685616 0 549108 -10.685616 -10.685616 7.3837219e-05 3.7553689e-05 5.8175675e-05 0.00012578229 -10.685616 0 Loop time of 3.18393 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6856118846 -10.6856157134 -10.6856157134 Force two-norm initial, final = 0.00729234 4.06783e-07 Force max component initial, final = 0.00707268 3.31759e-07 Final line search alpha, max atom move = 1 3.31759e-07 Iterations, force evaluations = 535 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8072 | 2.8072 | 2.8072 | 0.0 | 88.17 Neigh | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.03 Comm | 0.11275 | 0.11275 | 0.11275 | 0.0 | 3.54 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.03 Other | | 0.2617 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549108 -10.686073 -10.686073 -0.55867615 0.35626126 0.085397932 -2.1176877 -10.686073 0 549200 -10.686077 -10.686077 -0.0078745048 -0.01695902 -0.0026967119 -0.0039677826 -10.686077 0 549300 -10.686077 -10.686077 -0.00041655612 -0.00098328532 -0.00029618523 2.9802182e-05 -10.686077 0 549388 -10.686077 -10.686077 -0.00013802553 0.00011823918 -0.00025050899 -0.00028180678 -10.686077 0 Loop time of 1.65417 on 1 procs for 280 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6860728589 -10.6860767663 -10.6860767663 Force two-norm initial, final = 0.00586014 1.1219e-06 Force max component initial, final = 0.00558577 7.43315e-07 Final line search alpha, max atom move = 1 7.43315e-07 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3529 | 1.3529 | 1.3529 | 0.0 | 81.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091166 | 0.091166 | 0.091166 | 0.0 | 5.51 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.03 Other | | 0.2095 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549388 -10.687388 -10.687388 -2.0819211 1.114083 -0.22636889 -7.1334773 -10.687388 0 549400 -10.68741 -10.68741 -0.46393983 1.347427 -1.3232947 -1.4159517 -10.68741 0 549500 -10.687415 -10.687415 0.19699993 0.20387926 0.39049574 -0.0033752262 -10.687415 0 549600 -10.687415 -10.687415 -0.010339982 -0.022784822 -0.016152624 0.0079175011 -10.687415 0 549700 -10.687415 -10.687415 0.0013060111 0.0034455855 0.0016951029 -0.0012226552 -10.687415 0 549800 -10.687415 -10.687415 -1.5105727e-05 -4.5364991e-05 -3.3090072e-05 3.3137881e-05 -10.687415 0 549844 -10.687415 -10.687415 -6.1471511e-06 3.2350105e-06 -9.0064814e-06 -1.2669983e-05 -10.687415 0 Loop time of 2.71189 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 = -10.6873880931 -10.6874151377 -10.6874151377 Force two-norm initial, final = 0.0194377 1.02448e-07 Force max component initial, final = 0.0188152 3.34182e-08 Final line search alpha, max atom move = 1 3.34182e-08 Iterations, force evaluations = 456 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2504 | 2.2504 | 2.2504 | 0.0 | 82.98 Neigh | 0.019519 | 0.019519 | 0.019519 | 0.0 | 0.72 Comm | 0.11005 | 0.11005 | 0.11005 | 0.0 | 4.06 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.021307 | 0.021307 | 0.021307 | 0.0 | 0.79 Other | | 0.3105 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549844 -10.68958 -10.68958 -3.4849116 1.6470861 -0.40149891 -11.700322 -10.68958 0 549900 -10.689651 -10.689651 -0.62782628 -1.2204179 -0.91155301 0.24849212 -10.689651 0 550000 -10.689653 -10.689653 -0.016908616 -0.063086907 0.016066865 -0.0037058062 -10.689653 0 550100 -10.689653 -10.689653 0.0029653449 0.0261295 0.010401181 -0.027634646 -10.689653 0 550200 -10.689653 -10.689653 0.0061556153 -0.015212601 0.11330521 -0.079625758 -10.689653 0 550300 -10.689653 -10.689653 -0.00063988036 -0.0019199554 0.00087630182 -0.00087598752 -10.689653 0 550400 -10.689653 -10.689653 -0.00044448199 -0.00022245815 -0.00056696337 -0.00054402444 -10.689653 0 550500 -10.689653 -10.689653 -1.444544e-05 -9.4783486e-07 -3.5021131e-05 -7.3673534e-06 -10.689653 0 550509 -10.689653 -10.689653 1.5026689e-05 2.8030739e-05 4.0161421e-06 1.3033186e-05 -10.689653 0 Loop time of 3.96073 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6895795325 -10.6896526013 -10.6896526013 Force two-norm initial, final = 0.031807 8.23173e-08 Force max component initial, final = 0.0308572 7.39096e-08 Final line search alpha, max atom move = 1 7.39096e-08 Iterations, force evaluations = 665 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3416 | 3.3416 | 3.3416 | 0.0 | 84.37 Neigh | 0.045144 | 0.045144 | 0.045144 | 0.0 | 1.14 Comm | 0.13784 | 0.13784 | 0.13784 | 0.0 | 3.48 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0013235 | 0.0013235 | 0.0013235 | 0.0 | 0.03 Other | | 0.4346 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 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 : 550509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550509 -10.692678 -10.692678 -5.1719139 1.6305119 -0.79034107 -16.355913 -10.692678 0 550600 -10.692818 -10.692818 -0.1114844 -0.0028482288 -0.010107237 -0.32149772 -10.692818 0 550700 -10.692821 -10.692821 -0.023430098 -0.055053394 -0.0051473357 -0.010089564 -10.692821 0 550800 -10.692821 -10.692821 -0.011083842 -0.014928924 -0.012214073 -0.0061085293 -10.692821 0 550900 -10.692821 -10.692821 0.0019647603 0.0031775394 0.0012388572 0.0014778843 -10.692821 0 550946 -10.692821 -10.692821 -6.0357614e-05 -0.00018265406 -0.00012581636 0.00012739757 -10.692821 0 Loop time of 2.66211 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6926778483 -10.6928212109 -10.6928212109 Force two-norm initial, final = 0.0442721 8.43617e-07 Force max component initial, final = 0.043127 4.81476e-07 Final line search alpha, max atom move = 1 4.81476e-07 Iterations, force evaluations = 437 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.279 | 2.279 | 2.279 | 0.0 | 85.61 Neigh | 0.045296 | 0.045296 | 0.045296 | 0.0 | 1.70 Comm | 0.093761 | 0.093761 | 0.093761 | 0.0 | 3.52 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.021265 | 0.021265 | 0.021265 | 0.0 | 0.80 Other | | 0.2227 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 16 Dangerous builds = 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 : 550946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550946 -10.696719 -10.696719 -6.3255011 2.3948792 -0.78313226 -20.58825 -10.696719 0 551000 -10.696944 -10.696944 -1.3978242 -1.1280732 -2.0938691 -0.97153027 -10.696944 0 551100 -10.696951 -10.696951 -0.25994837 -0.40319257 -0.52240475 0.14575223 -10.696951 0 551200 -10.696952 -10.696952 -0.09495712 -0.055616129 -0.077749753 -0.15150548 -10.696952 0 551300 -10.696952 -10.696952 -0.053221537 -0.047682101 -0.17783207 0.065849558 -10.696952 0 551400 -10.696952 -10.696952 0.0091362623 0.017615985 0.019860015 -0.010067213 -10.696952 0 551500 -10.696952 -10.696952 0.00054115294 -0.00068179443 0.0010099136 0.0012953397 -10.696952 0 551600 -10.696952 -10.696952 0.00015886335 0.00043981596 8.4862619e-05 -4.8088523e-05 -10.696952 0 551645 -10.696952 -10.696952 -1.2113813e-05 7.6230279e-05 -7.1984738e-05 -4.058698e-05 -10.696952 0 Loop time of 4.26289 on 1 procs for 699 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6967186061 -10.6969520533 -10.6969520533 Force two-norm initial, final = 0.0557942 3.35334e-07 Force max component initial, final = 0.0542718 2.00869e-07 Final line search alpha, max atom move = 1 2.00869e-07 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6158 | 3.6158 | 3.6158 | 0.0 | 84.82 Neigh | 0.04631 | 0.04631 | 0.04631 | 0.0 | 1.09 Comm | 0.20497 | 0.20497 | 0.20497 | 0.0 | 4.81 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 0.03 Other | | 0.3942 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 551645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551645 -10.701696 -10.701696 -7.4855838 2.8519608 -0.72328132 -24.585431 -10.701696 0 551700 -10.702013 -10.702013 -0.5840961 -1.7467388 0.60044177 -0.60599125 -10.702013 0 551800 -10.702025 -10.702025 -0.24809119 -0.21355253 -0.26535064 -0.2653704 -10.702025 0 551900 -10.702026 -10.702026 -0.020060458 -0.0037872141 -0.19229714 0.13590298 -10.702026 0 552000 -10.702026 -10.702026 0.055043384 0.049810212 0.051390686 0.063929254 -10.702026 0 552100 -10.702027 -10.702027 0.00034921138 0.0020008742 0.0039573747 -0.0049106148 -10.702027 0 552200 -10.702027 -10.702027 -0.00013635511 -0.00010876609 -8.3838533e-05 -0.00021646071 -10.702027 0 552300 -10.702027 -10.702027 -2.5265479e-05 -4.2084567e-05 -3.4019042e-05 3.0717263e-07 -10.702027 0 552321 -10.702027 -10.702027 -3.0135402e-06 -9.1128475e-06 -6.8348069e-06 6.9070339e-06 -10.702027 0 Loop time of 4.14895 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7016955322 -10.7020265539 -10.7020265539 Force two-norm initial, final = 0.0666045 3.88489e-08 Force max component initial, final = 0.0647863 2.40029e-08 Final line search alpha, max atom move = 1 2.40029e-08 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4806 | 3.4806 | 3.4806 | 0.0 | 83.89 Neigh | 0.050645 | 0.050645 | 0.050645 | 0.0 | 1.22 Comm | 0.20858 | 0.20858 | 0.20858 | 0.0 | 5.03 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0013249 | 0.0013249 | 0.0013249 | 0.0 | 0.03 Other | | 0.4075 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 552321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552321 -10.707569 -10.707569 -8.4125536 3.4103877 -0.61975965 -28.028289 -10.707569 0 552400 -10.708006 -10.708006 -0.76247527 -1.6815854 -0.43992812 -0.16591233 -10.708006 0 552500 -10.708007 -10.708007 0.074539974 0.21798548 0.05592993 -0.050295491 -10.708007 0 552600 -10.708007 -10.708007 0.0072549744 -0.022045706 0.055747126 -0.011936497 -10.708007 0 552700 -10.708007 -10.708007 -0.011365259 -0.0071514803 -0.0069731984 -0.0199711 -10.708007 0 552800 -10.708007 -10.708007 0.0055651588 0.0072139236 0.012688344 -0.0032067915 -10.708007 0 552900 -10.708007 -10.708007 0.00061521926 5.6208805e-05 0.00047694105 0.0013125079 -10.708007 0 553000 -10.708007 -10.708007 -0.0010756758 -0.0024434501 -0.0016097054 0.00082612807 -10.708007 0 553100 -10.708007 -10.708007 0.00052194705 0.00061791381 0.00040511796 0.00054280937 -10.708007 0 553200 -10.708007 -10.708007 3.284947e-07 1.2293712e-06 4.5419536e-07 -6.9808246e-07 -10.708007 0 553300 -10.708007 -10.708007 -2.7761958e-08 -2.2440402e-08 -2.216118e-08 -3.8684293e-08 -10.708007 0 553329 -10.708007 -10.708007 9.9317249e-10 1.4107934e-08 -7.6008028e-10 -1.0368336e-08 -10.708007 0 Loop time of 6.09425 on 1 procs for 1008 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7075690601 -10.7080066898 -10.7080066898 Force two-norm initial, final = 0.0759683 5.22995e-11 Force max component initial, final = 0.0738301 3.71429e-11 Final line search alpha, max atom move = 1 3.71429e-11 Iterations, force evaluations = 1008 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.158 | 5.158 | 5.158 | 0.0 | 84.64 Neigh | 0.07086 | 0.07086 | 0.07086 | 0.0 | 1.16 Comm | 0.17506 | 0.17506 | 0.17506 | 0.0 | 2.87 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Modify | 0.022263 | 0.022263 | 0.022263 | 0.0 | 0.37 Other | | 0.6678 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 553329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553329 -10.714251 -10.714251 -9.4348 3.5012245 -0.93941616 -30.866208 -10.714251 0 553400 -10.71476 -10.71476 -0.39793766 -1.5149452 0.87224928 -0.55111709 -10.71476 0 553500 -10.714788 -10.714788 -0.28064482 -0.2918899 -0.018015728 -0.53202884 -10.714788 0 553600 -10.714788 -10.714788 -0.0042073588 -0.050648164 -0.025865511 0.063891599 -10.714788 0 553700 -10.714788 -10.714788 -0.00061346881 -0.0010695611 -0.00061776396 -0.00015308141 -10.714788 0 553800 -10.714788 -10.714788 -0.00061564945 0.00017956423 -0.00050427807 -0.0015222345 -10.714788 0 553900 -10.714788 -10.714788 -2.3312719e-05 2.5062136e-06 -7.04234e-05 -2.0209709e-06 -10.714788 0 554000 -10.714788 -10.714788 -7.5933732e-07 -1.7033118e-06 7.9749446e-07 -1.3721946e-06 -10.714788 0 554003 -10.714788 -10.714788 7.2977164e-06 2.1959478e-05 4.7747902e-06 -4.8411184e-06 -10.714788 0 Loop time of 4.14303 on 1 procs for 674 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7142510024 -10.7147881394 -10.7147881394 Force two-norm initial, final = 0.0836059 6.07484e-08 Force max component initial, final = 0.0812705 5.77855e-08 Final line search alpha, max atom move = 1 5.77855e-08 Iterations, force evaluations = 674 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3209 | 3.3209 | 3.3209 | 0.0 | 80.16 Neigh | 0.15554 | 0.15554 | 0.15554 | 0.0 | 3.75 Comm | 0.0862 | 0.0862 | 0.0862 | 0.0 | 2.08 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.03788 | 0.03788 | 0.03788 | 0.0 | 0.91 Other | | 0.5423 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 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 : 554003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554003 -10.721521 -10.721521 -10.188073 2.7438101 -0.76091294 -32.547116 -10.721521 0 554100 -10.722122 -10.722122 0.015563271 -0.0028475922 0.036956669 0.012580736 -10.722122 0 554200 -10.722126 -10.722126 0.051879745 0.11732639 0.07790839 -0.03959554 -10.722126 0 554300 -10.722126 -10.722126 -0.00042536648 -0.0006066844 0.00022700494 -0.00089641999 -10.722126 0 554400 -10.722126 -10.722126 -0.00031531162 -0.00014566086 -0.00023599529 -0.00056427872 -10.722126 0 554483 -10.722126 -10.722126 -0.00013111901 -2.6031939e-05 -7.6075626e-05 -0.00029124945 -10.722126 0 Loop time of 2.99269 on 1 procs for 480 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7215207342 -10.7221255945 -10.7221255945 Force two-norm initial, final = 0.0879113 8.08839e-07 Force max component initial, final = 0.0856566 7.66549e-07 Final line search alpha, max atom move = 1 7.66549e-07 Iterations, force evaluations = 480 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5571 | 2.5571 | 2.5571 | 0.0 | 85.45 Neigh | 0.098223 | 0.098223 | 0.098223 | 0.0 | 3.28 Comm | 0.079658 | 0.079658 | 0.079658 | 0.0 | 2.66 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.00 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.03 Other | | 0.2566 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 31 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554483 -10.728993 -10.728993 -10.189433 2.1521707 -0.37226873 -32.348201 -10.728993 0 554500 -10.729486 -10.729486 -4.7905962 -4.2199969 -1.8439679 -8.3078238 -10.729486 0 554600 -10.729596 -10.729596 -0.26873503 -0.2131774 -0.53239625 -0.060631436 -10.729596 0 554700 -10.729598 -10.729598 -0.010678656 -0.02101795 0.0073279912 -0.01834601 -10.729598 0 554800 -10.729598 -10.729598 -0.0079402241 -0.012244838 -0.0017884152 -0.0097874191 -10.729598 0 554900 -10.729598 -10.729598 0.0001226708 -2.5549083e-05 -0.00063527961 0.0010288411 -10.729598 0 554908 -10.729598 -10.729598 1.0108213e-06 1.6097865e-06 4.4621019e-06 -3.0394244e-06 -10.729598 0 Loop time of 2.66882 on 1 procs for 425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7289931605 -10.7295976603 -10.7295976603 Force two-norm initial, final = 0.0872582 4.40157e-07 Force max component initial, final = 0.0850922 8.35193e-08 Final line search alpha, max atom move = 0.5 4.17596e-08 Iterations, force evaluations = 425 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0865 | 2.0865 | 2.0865 | 0.0 | 78.18 Neigh | 0.18813 | 0.18813 | 0.18813 | 0.0 | 7.05 Comm | 0.115 | 0.115 | 0.115 | 0.0 | 4.31 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.03 Other | | 0.2782 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 47 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 : 554908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554908 -10.736082 -10.736082 -9.4470739 1.1229263 0.27847019 -29.742618 -10.736082 0 555000 -10.736591 -10.736591 0.70607956 1.0226328 -0.64216543 1.7377713 -10.736591 0 555100 -10.736597 -10.736597 -0.0489522 -0.10734809 -0.092820348 0.05331184 -10.736597 0 555200 -10.736597 -10.736597 0.060698653 -0.079558404 0.11535033 0.14630404 -10.736597 0 555300 -10.736597 -10.736597 -0.0077305642 -0.005220722 -0.011424095 -0.0065468758 -10.736597 0 555400 -10.736597 -10.736597 0.00014319016 0.0005812058 0.00019899724 -0.00035063256 -10.736597 0 555500 -10.736597 -10.736597 4.2735845e-06 5.9356476e-06 2.9143014e-06 3.9708045e-06 -10.736597 0 555600 -10.736597 -10.736597 -3.1458592e-07 -4.771405e-07 -1.1357274e-06 6.6911019e-07 -10.736597 0 555614 -10.736597 -10.736597 1.0190614e-09 1.2457351e-09 2.9660311e-10 1.514846e-09 -10.736597 0 Loop time of 4.36362 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7360817348 -10.7365969652 -10.7365969652 Force two-norm initial, final = 0.0801282 7.3861e-10 Force max component initial, final = 0.0782017 1.62245e-10 Final line search alpha, max atom move = 0.5 8.11223e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5639 | 3.5639 | 3.5639 | 0.0 | 81.67 Neigh | 0.094315 | 0.094315 | 0.094315 | 0.0 | 2.16 Comm | 0.16176 | 0.16176 | 0.16176 | 0.0 | 3.71 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.03 Other | | 0.5421 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555614 -10.741992 -10.741992 -7.7514536 -0.35575883 1.2429997 -24.141602 -10.741992 0 555700 -10.742329 -10.742329 0.043850109 0.037460036 0.10312065 -0.009030353 -10.742329 0 555800 -10.74233 -10.74233 -0.019622107 -0.020629549 -0.028531815 -0.0097049586 -10.74233 0 555900 -10.74233 -10.74233 -0.0201209 -0.014062814 -0.066726568 0.020426682 -10.74233 0 556000 -10.74233 -10.74233 0.0019863624 -0.0016448383 -0.0034830565 0.011086982 -10.74233 0 556100 -10.74233 -10.74233 0.001446172 0.0049163099 0.0037116417 -0.0042894356 -10.74233 0 556200 -10.74233 -10.74233 0.00084156645 0.00068243597 0.00053021869 0.0013120447 -10.74233 0 556300 -10.74233 -10.74233 -0.00061025546 -0.0013110741 -0.0009484479 0.0004287556 -10.74233 0 556320 -10.74233 -10.74233 -2.054001e-07 1.8684295e-06 -2.3563826e-06 -1.2824727e-07 -10.74233 0 Loop time of 4.30438 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.741991777 -10.7423298406 -10.7423298406 Force two-norm initial, final = 0.0651009 1.82454e-07 Force max component initial, final = 0.0634489 3.94275e-08 Final line search alpha, max atom move = 0.5 1.97138e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6584 | 3.6584 | 3.6584 | 0.0 | 84.99 Neigh | 0.052797 | 0.052797 | 0.052797 | 0.0 | 1.23 Comm | 0.11562 | 0.11562 | 0.11562 | 0.0 | 2.69 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.021724 | 0.021724 | 0.021724 | 0.0 | 0.50 Other | | 0.4556 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 556320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556320 -10.745863 -10.745863 -5.0552107 -2.1672218 2.4894855 -15.487896 -10.745863 0 556400 -10.745993 -10.745993 0.78227714 0.68070072 -0.13718955 1.8033203 -10.745993 0 556500 -10.746001 -10.746001 -0.026271949 -0.27076996 0.56291837 -0.37096426 -10.746001 0 556600 -10.746004 -10.746004 0.19841374 0.37996856 0.2380551 -0.022782443 -10.746004 0 556700 -10.746004 -10.746004 0.011617623 0.026343899 0.047804453 -0.039295484 -10.746004 0 556800 -10.746004 -10.746004 -0.027422781 0.010430256 -0.013579312 -0.079119285 -10.746004 0 556900 -10.746004 -10.746004 -0.021990429 -0.021761489 -0.030055649 -0.014154148 -10.746004 0 557000 -10.746004 -10.746004 -0.0014144776 -0.0024156601 -0.0094223675 0.0075945949 -10.746004 0 557100 -10.746004 -10.746004 -0.00022325408 -0.00043464594 -0.00077944062 0.0005443243 -10.746004 0 557200 -10.746004 -10.746004 -3.1258676e-06 -2.8236532e-06 7.138764e-07 -7.2678259e-06 -10.746004 0 557232 -10.746004 -10.746004 -5.4429314e-06 -7.6117796e-06 -1.5648353e-05 6.9313387e-06 -10.746004 0 Loop time of 5.49275 on 1 procs for 912 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7458631089 -10.7460042271 -10.7460042271 Force two-norm initial, final = 0.0426352 4.93931e-08 Force max component initial, final = 0.0406925 4.11042e-08 Final line search alpha, max atom move = 1 4.11042e-08 Iterations, force evaluations = 912 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5274 | 4.5274 | 4.5274 | 0.0 | 82.42 Neigh | 0.063398 | 0.063398 | 0.063398 | 0.0 | 1.15 Comm | 0.24435 | 0.24435 | 0.24435 | 0.0 | 4.45 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.042369 | 0.042369 | 0.042369 | 0.0 | 0.77 Other | | 0.615 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 557232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557232 -10.747113 -10.747113 -1.6555357 -4.0400274 3.8301809 -4.7567607 -10.747113 0 557300 -10.747131 -10.747131 0.2004676 0.79912065 0.068548952 -0.26626681 -10.747131 0 557400 -10.747132 -10.747132 -0.054797612 -0.039671964 -0.11612021 -0.008600662 -10.747132 0 557500 -10.747132 -10.747132 -0.024611054 -0.018141199 0.02792036 -0.083612322 -10.747132 0 557600 -10.747132 -10.747132 0.029684052 0.045995854 0.031197872 0.01185843 -10.747132 0 557700 -10.747132 -10.747132 0.0018310706 0.0037050625 -4.2367631e-05 0.0018305171 -10.747132 0 557800 -10.747132 -10.747132 4.1598178e-05 6.1985807e-05 -7.1178417e-05 0.00013398715 -10.747132 0 557861 -10.747132 -10.747132 -2.4909944e-05 -2.7606935e-05 -4.3741128e-05 -3.3817686e-06 -10.747132 0 Loop time of 3.77339 on 1 procs for 629 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7471131731 -10.7471323896 -10.7471323896 Force two-norm initial, final = 0.0195371 1.36779e-07 Force max component initial, final = 0.0124954 1.14884e-07 Final line search alpha, max atom move = 1 1.14884e-07 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.269 | 3.269 | 3.269 | 0.0 | 86.63 Neigh | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.03 Comm | 0.12432 | 0.12432 | 0.12432 | 0.0 | 3.29 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0012286 | 0.0012286 | 0.0012286 | 0.0 | 0.03 Other | | 0.3776 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 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 : 557861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557861 -10.745708 -10.745708 1.864024 -5.6232926 4.990887 6.2244778 -10.745708 0 557900 -10.745733 -10.745733 -0.061140106 0.087676061 -0.30381745 0.032721067 -10.745733 0 558000 -10.745735 -10.745735 0.079245554 0.14175087 0.0031901241 0.092795668 -10.745735 0 558100 -10.745735 -10.745735 -0.0039689784 0.031613008 -0.040897341 -0.0026226022 -10.745735 0 558200 -10.745735 -10.745735 -0.012956852 3.8535544e-05 -0.042475908 0.0035668168 -10.745735 0 558300 -10.745735 -10.745735 0.0014213372 0.0040489178 0.00077791552 -0.00056282186 -10.745735 0 558400 -10.745735 -10.745735 0.00087869335 -0.0040186778 0.0028147298 0.0038400281 -10.745735 0 558500 -10.745735 -10.745735 -2.2159465e-05 2.2964704e-05 -3.5300949e-05 -5.4142148e-05 -10.745735 0 558580 -10.745735 -10.745735 8.4443588e-09 1.7231634e-06 1.677605e-06 -3.3754353e-06 -10.745735 0 Loop time of 4.3138 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7457078122 -10.7457350642 -10.7457350642 Force two-norm initial, final = 0.0259602 2.72441e-08 Force max component initial, final = 0.0163499 8.86598e-09 Final line search alpha, max atom move = 0.5 4.43299e-09 Iterations, force evaluations = 719 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5744 | 3.5744 | 3.5744 | 0.0 | 82.86 Neigh | 0.022604 | 0.022604 | 0.022604 | 0.0 | 0.52 Comm | 0.19684 | 0.19684 | 0.19684 | 0.0 | 4.56 Output | 0.020649 | 0.020649 | 0.020649 | 0.0 | 0.48 Modify | 0.001364 | 0.001364 | 0.001364 | 0.0 | 0.03 Other | | 0.4979 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 558580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558580 -10.742191 -10.742191 4.8417112 -6.6348189 5.7235302 15.436422 -10.742191 0 558600 -10.742304 -10.742304 -0.46401223 0.47104308 -0.48791389 -1.3751659 -10.742304 0 558700 -10.742318 -10.742318 -0.19692848 -0.22263829 -0.28777304 -0.080374109 -10.742318 0 558800 -10.74232 -10.74232 -0.01977634 -0.098228291 -0.074655592 0.11355486 -10.74232 0 558900 -10.74232 -10.74232 0.034417811 0.022597609 0.065560498 0.015095326 -10.74232 0 559000 -10.74232 -10.74232 0.012278407 0.027095629 -0.011522037 0.021261629 -10.74232 0 559100 -10.74232 -10.74232 0.00012227616 0.00014763503 0.00014693016 7.2263285e-05 -10.74232 0 559200 -10.74232 -10.74232 0.00010192126 7.4351877e-05 0.00028599024 -5.457833e-05 -10.74232 0 559240 -10.74232 -10.74232 0.00031570841 2.4220429e-05 0.00038019683 0.00054270796 -10.74232 0 Loop time of 3.96383 on 1 procs for 660 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7421909418 -10.7423197404 -10.7423197404 Force two-norm initial, final = 0.0475304 1.74556e-06 Force max component initial, final = 0.0405497 1.42554e-06 Final line search alpha, max atom move = 1 1.42554e-06 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3216 | 3.3216 | 3.3216 | 0.0 | 83.80 Neigh | 0.0032339 | 0.0032339 | 0.0032339 | 0.0 | 0.08 Comm | 0.14595 | 0.14595 | 0.14595 | 0.0 | 3.68 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.021691 | 0.021691 | 0.021691 | 0.0 | 0.55 Other | | 0.4711 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 559240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559240 -10.737423 -10.737423 6.917688 -7.0777867 5.9981756 21.832675 -10.737423 0 559300 -10.737658 -10.737658 0.21573725 0.19969538 -0.021278742 0.46879512 -10.737658 0 559400 -10.73766 -10.73766 0.061881059 0.31017002 -0.035893398 -0.088633444 -10.73766 0 559500 -10.737661 -10.737661 -0.025416396 -0.1981416 0.21209693 -0.090204516 -10.737661 0 559600 -10.737663 -10.737663 -0.033708075 -0.21335408 0.19865011 -0.086420247 -10.737663 0 559700 -10.737664 -10.737664 -0.019350823 -0.0046476486 -0.062064853 0.0086600336 -10.737664 0 559800 -10.737664 -10.737664 0.021757126 0.009333679 -0.021930156 0.077867855 -10.737664 0 559900 -10.737664 -10.737664 0.014355533 0.012354755 0.016168777 0.014543068 -10.737664 0 560000 -10.737664 -10.737664 -0.001603812 -0.0023872433 -0.0020667798 -0.00035741279 -10.737664 0 560100 -10.737664 -10.737664 -0.00092503128 -0.00047490364 -0.00034484919 -0.001955341 -10.737664 0 560200 -10.737664 -10.737664 0.00010789499 0.00064257054 0.0003522046 -0.00067109017 -10.737664 0 560300 -10.737664 -10.737664 -0.00011020661 0.001596408 -0.0018628472 -6.4180619e-05 -10.737664 0 560348 -10.737664 -10.737664 -0.00043626006 -0.00022344328 -0.00054278593 -0.00054255097 -10.737664 0 Loop time of 6.69423 on 1 procs for 1108 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7374227487 -10.7376642394 -10.7376642394 Force two-norm initial, final = 0.0636129 2.1065e-06 Force max component initial, final = 0.057362 1.42627e-06 Final line search alpha, max atom move = 1 1.42627e-06 Iterations, force evaluations = 1108 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6743 | 5.6743 | 5.6743 | 0.0 | 84.76 Neigh | 0.065964 | 0.065964 | 0.065964 | 0.0 | 0.99 Comm | 0.30912 | 0.30912 | 0.30912 | 0.0 | 4.62 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.01 Modify | 0.0021446 | 0.0021446 | 0.0021446 | 0.0 | 0.03 Other | | 0.6423 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 560348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560348 -10.73224 -10.73224 7.5813027 -7.1460951 5.7052322 24.184771 -10.73224 0 560400 -10.732524 -10.732524 -0.086872975 0.063634059 -0.20769042 -0.11656256 -10.732524 0 560500 -10.732534 -10.732534 -0.020095504 0.028345089 0.060216655 -0.14884826 -10.732534 0 560600 -10.732534 -10.732534 -0.052694952 -0.071044015 0.009752045 -0.096792884 -10.732534 0 560700 -10.732535 -10.732535 0.0087664188 -0.00074812949 0.022704996 0.0043423903 -10.732535 0 560800 -10.732535 -10.732535 0.0015964674 -0.0027133987 0.0013244781 0.0061783229 -10.732535 0 560900 -10.732535 -10.732535 0.00052180481 -0.00096744631 0.0020606027 0.00047225801 -10.732535 0 561000 -10.732535 -10.732535 0.00035300717 -3.9276971e-05 0.0012627692 -0.00016447075 -10.732535 0 561005 -10.732535 -10.732535 -0.00053884573 -9.3825371e-05 -0.00020620763 -0.0013165042 -10.732535 0 Loop time of 3.98635 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 = -10.7322404864 -10.7325345862 -10.7325345862 Force two-norm initial, final = 0.0694088 4.4221e-06 Force max component initial, final = 0.0635579 3.45953e-06 Final line search alpha, max atom move = 1 3.45953e-06 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4418 | 3.4418 | 3.4418 | 0.0 | 86.34 Neigh | 0.028003 | 0.028003 | 0.028003 | 0.0 | 0.70 Comm | 0.15857 | 0.15857 | 0.15857 | 0.0 | 3.98 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.03 Other | | 0.3565 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 561005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561005 -10.727221 -10.727221 7.6616152 -6.143609 5.2434229 23.885032 -10.727221 0 561100 -10.727507 -10.727507 0.24918254 0.29554963 0.13791345 0.31408454 -10.727507 0 561200 -10.727509 -10.727509 -0.030611179 -0.032338557 -0.03980833 -0.019686651 -10.727509 0 561300 -10.727509 -10.727509 -0.0029008457 0.033574451 -0.0081335857 -0.034143403 -10.727509 0 561400 -10.727509 -10.727509 0.00062682293 0.0014109676 0.0036095646 -0.0031400633 -10.727509 0 561500 -10.727509 -10.727509 -0.0051881174 -0.010962869 -0.013982312 0.0093808292 -10.727509 0 561540 -10.727509 -10.727509 0.00063143892 0.00090442997 0.0006485913 0.00034129548 -10.727509 0 Loop time of 3.25576 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7272213186 -10.727508904 -10.727508904 Force two-norm initial, final = 0.067748 3.29142e-06 Force max component initial, final = 0.0627883 2.37859e-06 Final line search alpha, max atom move = 1 2.37859e-06 Iterations, force evaluations = 535 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7666 | 2.7666 | 2.7666 | 0.0 | 84.97 Neigh | 0.026859 | 0.026859 | 0.026859 | 0.0 | 0.82 Comm | 0.080595 | 0.080595 | 0.080595 | 0.0 | 2.48 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.03 Other | | 0.3805 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 561540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561540 -10.722757 -10.722757 6.5674123 -5.9962831 4.1718299 21.52669 -10.722757 0 561600 -10.722976 -10.722976 -0.81424471 -1.7396969 -0.39035487 -0.31268238 -10.722976 0 561700 -10.72299 -10.72299 -0.026811557 0.29802629 -1.0003756 0.62191469 -10.72299 0 561800 -10.722994 -10.722994 0.27985914 0.40930405 0.39191002 0.038363341 -10.722994 0 561900 -10.722994 -10.722994 -0.27491764 -0.34341304 -0.20089795 -0.28044194 -10.722994 0 562000 -10.722994 -10.722994 -0.0052930708 0.049875355 -0.015320617 -0.05043395 -10.722994 0 562100 -10.722994 -10.722994 -0.030687696 -0.045847136 -0.025831112 -0.020384839 -10.722994 0 562200 -10.722994 -10.722994 -0.010059261 -0.005385264 0.0077815014 -0.032574021 -10.722994 0 562300 -10.722994 -10.722994 0.0026413008 0.013312704 -0.0091964838 0.0038076822 -10.722994 0 562400 -10.722994 -10.722994 -0.0053304015 -0.0050070875 -0.0055578085 -0.0054263086 -10.722994 0 562500 -10.722994 -10.722994 -1.7577065e-05 -0.00021201787 0.00021127427 -5.19876e-05 -10.722994 0 562515 -10.722994 -10.722994 1.527674e-05 0.00026037938 -0.00020418688 -1.0362284e-05 -10.722994 0 Loop time of 5.93865 on 1 procs for 975 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7227573823 -10.7229943826 -10.7229943826 Force two-norm initial, final = 0.0610807 9.06428e-07 Force max component initial, final = 0.0566061 6.84956e-07 Final line search alpha, max atom move = 1 6.84956e-07 Iterations, force evaluations = 975 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1729 | 5.1729 | 5.1729 | 0.0 | 87.11 Neigh | 0.043116 | 0.043116 | 0.043116 | 0.0 | 0.73 Comm | 0.16582 | 0.16582 | 0.16582 | 0.0 | 2.79 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.01 Modify | 0.022377 | 0.022377 | 0.022377 | 0.0 | 0.38 Other | | 0.5342 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 562515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562515 -10.719063 -10.719063 5.9626139 -4.4935294 3.568802 18.812569 -10.719063 0 562600 -10.719232 -10.719232 0.064017474 -0.024698158 0.23963469 -0.022884106 -10.719232 0 562700 -10.719236 -10.719236 -0.11094735 -0.081997004 -0.28160906 0.030764007 -10.719236 0 562800 -10.719236 -10.719236 -0.0089298771 0.020991724 0.11620246 -0.16398381 -10.719236 0 562900 -10.719236 -10.719236 0.0081737433 0.023783671 -0.013524077 0.014261635 -10.719236 0 563000 -10.719236 -10.719236 -0.0072676052 -0.010305184 -0.011433151 -6.4480584e-05 -10.719236 0 563100 -10.719236 -10.719236 -0.0046658592 0.0051353586 -0.013374883 -0.0057580527 -10.719236 0 563200 -10.719236 -10.719236 0.00081308334 0.002908306 -0.00093302312 0.00046396716 -10.719236 0 563292 -10.719236 -10.719236 9.0523498e-06 2.2511466e-05 1.664544e-05 -1.1999857e-05 -10.719236 0 Loop time of 4.76011 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7190631246 -10.7192359406 -10.7192359406 Force two-norm initial, final = 0.052812 1.69347e-07 Force max component initial, final = 0.0494828 5.92314e-08 Final line search alpha, max atom move = 0.5 2.96157e-08 Iterations, force evaluations = 777 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.913 | 3.913 | 3.913 | 0.0 | 82.20 Neigh | 0.075304 | 0.075304 | 0.075304 | 0.0 | 1.58 Comm | 0.22869 | 0.22869 | 0.22869 | 0.0 | 4.80 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.021945 | 0.021945 | 0.021945 | 0.0 | 0.46 Other | | 0.521 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 563292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563292 -10.716252 -10.716252 4.7136974 -2.9441159 2.498245 14.586963 -10.716252 0 563300 -10.716322 -10.716322 -1.318292 -1.6145396 -2.1939663 -0.14637018 -10.716322 0 563400 -10.716355 -10.716355 -0.6994903 -0.5358722 -0.2324694 -1.3301293 -10.716355 0 563500 -10.716356 -10.716356 -0.050257896 -0.26188036 -0.040745866 0.15185254 -10.716356 0 563600 -10.716356 -10.716356 -0.038852372 -0.0076063651 -0.0029820412 -0.10596871 -10.716356 0 563700 -10.716356 -10.716356 -0.00059320998 -0.0010073043 -0.00024667563 -0.00052565004 -10.716356 0 563800 -10.716356 -10.716356 -0.00030499029 0.00046602387 -7.3077203e-05 -0.0013079176 -10.716356 0 563900 -10.716356 -10.716356 -0.0002284798 -0.00038557629 -0.00022406498 -7.5798144e-05 -10.716356 0 563994 -10.716356 -10.716356 -3.0465875e-06 -3.5807289e-06 -4.3695503e-06 -1.1894832e-06 -10.716356 0 Loop time of 4.24644 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7162520161 -10.7163560642 -10.7163560642 Force two-norm initial, final = 0.0405287 1.72528e-08 Force max component initial, final = 0.0383777 1.14981e-08 Final line search alpha, max atom move = 1 1.14981e-08 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6095 | 3.6095 | 3.6095 | 0.0 | 85.00 Neigh | 0.048452 | 0.048452 | 0.048452 | 0.0 | 1.14 Comm | 0.1602 | 0.1602 | 0.1602 | 0.0 | 3.77 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.021741 | 0.021741 | 0.021741 | 0.0 | 0.51 Other | | 0.4063 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 14 Dangerous builds = 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 : 563994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563994 -10.714388 -10.714388 3.0092368 -2.0429849 1.5815184 9.4891768 -10.714388 0 564000 -10.71442 -10.71442 0.045099587 0.61349951 1.4670568 -1.9452575 -10.71442 0 564100 -10.714435 -10.714435 -0.10756017 0.027888496 -0.29158006 -0.058988933 -10.714435 0 564200 -10.714435 -10.714435 -0.05207695 -0.014003587 -0.0036454494 -0.13858181 -10.714435 0 564300 -10.714435 -10.714435 -0.0042280422 0.00015426853 -0.0063926433 -0.0064457518 -10.714435 0 564400 -10.714435 -10.714435 0.0036679968 0.0033372157 0.010569889 -0.0029031144 -10.714435 0 564500 -10.714435 -10.714435 3.6633825e-05 0.00032185836 0.0007003886 -0.00091234548 -10.714435 0 Loop time of 3.02338 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7143881755 -10.7144353062 -10.7144353062 Force two-norm initial, final = 0.026449 3.41329e-06 Force max component initial, final = 0.0249706 2.40079e-06 Final line search alpha, max atom move = 1 2.40079e-06 Iterations, force evaluations = 506 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6161 | 2.6161 | 2.6161 | 0.0 | 86.53 Neigh | 0.023591 | 0.023591 | 0.023591 | 0.0 | 0.78 Comm | 0.054865 | 0.054865 | 0.054865 | 0.0 | 1.81 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.017231 | 0.017231 | 0.017231 | 0.0 | 0.57 Other | | 0.3115 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564500 -10.713504 -10.713504 1.4391389 -1.1365978 1.143147 4.3108674 -10.713504 0 564600 -10.713515 -10.713515 -0.036542155 -0.054313474 0.080523542 -0.13583653 -10.713515 0 564700 -10.713515 -10.713515 0.0049062167 0.015916593 -0.042153457 0.040955515 -10.713515 0 564800 -10.713515 -10.713515 0.014285906 0.041671185 0.0034072951 -0.0022207625 -10.713515 0 564900 -10.713515 -10.713515 -0.0032920735 -0.0016354097 0.0088566785 -0.017097489 -10.713515 0 565000 -10.713515 -10.713515 0.0031867084 0.0025258162 0.00094586502 0.0060884439 -10.713515 0 565100 -10.713515 -10.713515 -6.8063875e-07 0.00044093327 0.0017258062 -0.0021687813 -10.713515 0 565135 -10.713515 -10.713515 -6.2185995e-05 -0.0001842923 9.7674555e-06 -1.2033143e-05 -10.713515 0 Loop time of 3.7759 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7135037103 -10.7135149739 -10.7135149739 Force two-norm initial, final = 0.0124173 5.93149e-07 Force max component initial, final = 0.0113454 4.85064e-07 Final line search alpha, max atom move = 1 4.85064e-07 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4532 | 3.4532 | 3.4532 | 0.0 | 91.45 Neigh | 0.022573 | 0.022573 | 0.022573 | 0.0 | 0.60 Comm | 0.042758 | 0.042758 | 0.042758 | 0.0 | 1.13 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.0012336 | 0.0012336 | 0.0012336 | 0.0 | 0.03 Other | | 0.256 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565135 -10.713588 -10.713588 -0.10642721 0.0056992483 -0.040848411 -0.28413246 -10.713588 0 565200 -10.713589 -10.713589 -0.0044269583 -0.030032051 -0.028018316 0.044769492 -10.713589 0 565300 -10.713589 -10.713589 -0.00041155292 -0.0012079794 0.0049761057 -0.0050027851 -10.713589 0 565400 -10.713589 -10.713589 -5.9957036e-05 0.00053630776 -0.00069838616 -1.7792716e-05 -10.713589 0 565500 -10.713589 -10.713589 4.1874693e-05 -9.7758756e-05 0.00013546099 8.7921839e-05 -10.713589 0 565600 -10.713589 -10.713589 2.4806396e-06 -1.9326826e-06 1.071102e-05 -1.3364186e-06 -10.713589 0 565636 -10.713589 -10.713589 7.4834074e-07 1.1178262e-06 1.2854094e-06 -1.5821339e-07 -10.713589 0 Loop time of 2.98742 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 = -10.7135879284 -10.7135888974 -10.7135888974 Force two-norm initial, final = 0.00107735 4.5199e-09 Force max component initial, final = 0.000747834 3.38317e-09 Final line search alpha, max atom move = 1 3.38317e-09 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5064 | 2.5064 | 2.5064 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13159 | 0.13159 | 0.13159 | 0.0 | 4.40 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.03 Other | | 0.3483 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565636 -10.714635 -10.714635 -1.8113501 0.94814407 -1.2582751 -5.1239191 -10.714635 0 565700 -10.714649 -10.714649 -0.029327193 -0.010630033 -0.01428753 -0.063064017 -10.714649 0 565800 -10.714649 -10.714649 0.0052404709 0.016053334 0.01656188 -0.016893802 -10.714649 0 565900 -10.714649 -10.714649 0.035049948 0.041996903 0.066549757 -0.0033968141 -10.714649 0 566000 -10.714649 -10.714649 -0.00047521476 -0.0059370858 0.0042149666 0.0002964749 -10.714649 0 566100 -10.714649 -10.714649 -0.0019460432 0.00022684775 -0.0010492527 -0.0050157248 -10.714649 0 566200 -10.714649 -10.714649 -0.00012487228 -0.00012110058 0.00010782632 -0.00036134259 -10.714649 0 566300 -10.714649 -10.714649 -9.0775449e-07 -1.1222975e-06 2.710882e-06 -4.3118479e-06 -10.714649 0 566346 -10.714649 -10.714649 1.306951e-08 -3.9748527e-09 7.2987037e-08 -2.9803655e-08 -10.714649 0 Loop time of 4.20038 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7146345594 -10.7146488498 -10.7146488498 Force two-norm initial, final = 0.014407 5.77505e-09 Force max component initial, final = 0.0134861 9.80732e-10 Final line search alpha, max atom move = 0.5 4.90366e-10 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4641 | 3.4641 | 3.4641 | 0.0 | 82.47 Neigh | 0.038715 | 0.038715 | 0.038715 | 0.0 | 0.92 Comm | 0.12277 | 0.12277 | 0.12277 | 0.0 | 2.92 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0013776 | 0.0013776 | 0.0013776 | 0.0 | 0.03 Other | | 0.5732 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 566346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566346 -10.716637 -10.716637 -3.0531565 2.0389842 -1.6310125 -9.5674411 -10.716637 0 566400 -10.716685 -10.716685 -0.10228806 0.28190139 -0.39971486 -0.18905071 -10.716685 0 566500 -10.716686 -10.716686 -0.0076059146 -0.00017584514 -0.0054463317 -0.017195567 -10.716686 0 566600 -10.716686 -10.716686 -0.0013000517 -0.00074318652 -0.00047285094 -0.0026841176 -10.716686 0 566614 -10.716686 -10.716686 -0.00038300645 -0.00090167505 4.9678669e-05 -0.00029702296 -10.716686 0 Loop time of 1.65413 on 1 procs for 268 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7166373496 -10.7166860816 -10.7166860816 Force two-norm initial, final = 0.026648 2.58379e-06 Force max component initial, final = 0.0251793 2.3726e-06 Final line search alpha, max atom move = 1 2.3726e-06 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3384 | 1.3384 | 1.3384 | 0.0 | 80.91 Neigh | 0.023535 | 0.023535 | 0.023535 | 0.0 | 1.42 Comm | 0.050514 | 0.050514 | 0.050514 | 0.0 | 3.05 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.03 Other | | 0.2411 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 566614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566614 -10.71956 -10.71956 -4.3835342 3.0176373 -2.3933868 -13.774853 -10.71956 0 566700 -10.719656 -10.719656 -0.4074877 -0.75910005 -0.31058985 -0.1527732 -10.719656 0 566800 -10.719659 -10.719659 -0.11910197 0.035158857 -0.17436055 -0.21810422 -10.719659 0 566900 -10.71966 -10.71966 -0.068229614 -0.19144474 -0.032652955 0.019408848 -10.71966 0 567000 -10.719662 -10.719662 -0.049107383 -0.086639679 -0.050712581 -0.0099698897 -10.719662 0 567100 -10.719662 -10.719662 -0.0005024742 0.00059619664 -0.0011195007 -0.00098411858 -10.719662 0 567200 -10.719662 -10.719662 -3.9171008e-05 -8.4722271e-05 -5.1519886e-05 1.8729131e-05 -10.719662 0 567300 -10.719662 -10.719662 -7.9121213e-06 -1.117896e-05 4.1481737e-06 -1.6705577e-05 -10.719662 0 567325 -10.719662 -10.719662 4.2562663e-08 -6.2869806e-06 6.7687771e-06 -3.5410844e-07 -10.719662 0 Loop time of 4.5158 on 1 procs for 711 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7195598278 -10.7196618129 -10.7196618129 Force two-norm initial, final = 0.0384286 3.3428e-08 Force max component initial, final = 0.0362473 1.78085e-08 Final line search alpha, max atom move = 0.5 8.90423e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8476 | 3.8476 | 3.8476 | 0.0 | 85.20 Neigh | 0.041876 | 0.041876 | 0.041876 | 0.0 | 0.93 Comm | 0.20518 | 0.20518 | 0.20518 | 0.0 | 4.54 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0013998 | 0.0013998 | 0.0013998 | 0.0 | 0.03 Other | | 0.4195 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567325 -10.72334 -10.72334 -5.4500149 4.1830595 -3.1144913 -17.418613 -10.72334 0 567400 -10.723504 -10.723504 -0.30672014 -0.56494764 -0.62604717 0.2708344 -10.723504 0 567500 -10.723505 -10.723505 0.0025984892 0.0076107063 0.007444924 -0.0072601627 -10.723505 0 567600 -10.723505 -10.723505 7.0495991e-05 -0.0068825743 -0.0053175736 0.012411636 -10.723505 0 567700 -10.723505 -10.723505 0.00023168791 0.00023539022 0.00011709631 0.0003425772 -10.723505 0 567800 -10.723505 -10.723505 1.2567972e-06 8.5861083e-06 4.6503086e-06 -9.4660252e-06 -10.723505 0 567815 -10.723505 -10.723505 1.6816644e-06 -1.1864255e-06 2.5601269e-06 3.6712918e-06 -10.723505 0 Loop time of 3.08616 on 1 procs for 490 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7233397314 -10.7235051184 -10.7235051184 Force two-norm initial, final = 0.048842 1.85373e-08 Force max component initial, final = 0.0458265 9.65911e-09 Final line search alpha, max atom move = 0.5 4.82956e-09 Iterations, force evaluations = 490 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4993 | 2.4993 | 2.4993 | 0.0 | 80.98 Neigh | 0.047063 | 0.047063 | 0.047063 | 0.0 | 1.52 Comm | 0.12052 | 0.12052 | 0.12052 | 0.0 | 3.91 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.03 Other | | 0.4182 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 567815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567815 -10.727857 -10.727857 -6.3779546 5.02431 -3.8378916 -20.320282 -10.727857 0 567900 -10.728074 -10.728074 -0.20677813 -0.63020906 -0.48443437 0.49430903 -10.728074 0 568000 -10.728082 -10.728082 0.084325844 0.39937045 0.15177549 -0.2981684 -10.728082 0 568100 -10.728084 -10.728084 -0.023461544 -0.018572636 0.15845146 -0.21026346 -10.728084 0 568200 -10.728085 -10.728085 -0.027612415 0.01812561 -0.35979613 0.25883327 -10.728085 0 568300 -10.728085 -10.728085 0.017204469 0.024532393 -0.00022471695 0.02730573 -10.728085 0 568400 -10.728085 -10.728085 0.00052377981 0.00027493396 0.0011736984 0.00012270711 -10.728085 0 568500 -10.728085 -10.728085 2.1715964e-05 0.00021842375 4.0667895e-05 -0.00019394375 -10.728085 0 568527 -10.728085 -10.728085 -2.7879604e-08 3.0242306e-09 7.0785515e-08 -1.5744856e-07 -10.728085 0 Loop time of 4.52703 on 1 procs for 712 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7278567444 -10.7280853249 -10.7280853249 Force two-norm initial, final = 0.0571614 4.96349e-08 Force max component initial, final = 0.0534474 1.11561e-08 Final line search alpha, max atom move = 0.5 5.57807e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8812 | 3.8812 | 3.8812 | 0.0 | 85.73 Neigh | 0.072461 | 0.072461 | 0.072461 | 0.0 | 1.60 Comm | 0.087098 | 0.087098 | 0.087098 | 0.0 | 1.92 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0013692 | 0.0013692 | 0.0013692 | 0.0 | 0.03 Other | | 0.4846 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 568527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568527 -10.732871 -10.732871 -7.2138368 5.2650719 -4.7532819 -22.153301 -10.732871 0 568600 -10.733144 -10.733144 -2.4717292 -2.7854295 -3.4520825 -1.1776755 -10.733144 0 568700 -10.733146 -10.733146 -0.030418167 -0.036406474 -0.039243715 -0.015604313 -10.733146 0 568800 -10.733146 -10.733146 0.00059354246 -0.001810499 -0.0010950622 0.0046861885 -10.733146 0 568858 -10.733146 -10.733146 0.00033987898 0.00037973879 0.00041321067 0.00022668748 -10.733146 0 Loop time of 2.22078 on 1 procs for 331 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7328709209 -10.7331463124 -10.7331463124 Force two-norm initial, final = 0.0624779 2.0019e-06 Force max component initial, final = 0.0582524 1.0863e-06 Final line search alpha, max atom move = 1 1.0863e-06 Iterations, force evaluations = 331 661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8661 | 1.8661 | 1.8661 | 0.0 | 84.03 Neigh | 0.052707 | 0.052707 | 0.052707 | 0.0 | 2.37 Comm | 0.090505 | 0.090505 | 0.090505 | 0.0 | 4.08 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.03 Other | | 0.2107 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 568858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568858 -10.738001 -10.738001 -6.8815069 6.3683924 -5.0638707 -21.949042 -10.738001 0 568900 -10.73826 -10.73826 -0.13314256 0.57899792 -0.20038219 -0.77804341 -10.73826 0 569000 -10.738275 -10.738275 0.10322736 0.19823464 0.4576966 -0.34624916 -10.738275 0 569100 -10.738275 -10.738275 -0.0030568675 -0.0044325867 -0.0050709473 0.00033293152 -10.738275 0 569200 -10.738275 -10.738275 -0.014025217 -0.010957722 -0.012214832 -0.018903098 -10.738275 0 569300 -10.738275 -10.738275 -0.00017698215 3.9635657e-05 0.00024711318 -0.00081769528 -10.738275 0 569400 -10.738275 -10.738275 1.8678623e-05 3.3212577e-05 8.1015345e-05 -5.8192052e-05 -10.738275 0 569500 -10.738275 -10.738275 1.9220139e-07 1.6755416e-07 1.0735377e-07 3.0169624e-07 -10.738275 0 569600 -10.738275 -10.738275 8.3148471e-08 5.8597611e-08 1.7567363e-07 1.5174168e-08 -10.738275 0 569700 -10.738275 -10.738275 3.7760019e-09 4.3273092e-09 -2.013721e-09 9.0144173e-09 -10.738275 0 569709 -10.738275 -10.738275 -1.2669537e-09 -1.0925791e-09 -2.0899682e-09 -6.1831393e-10 -10.738275 0 Loop time of 5.41773 on 1 procs for 851 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 = -10.7380011777 -10.7382752143 -10.7382752143 Force two-norm initial, final = 0.0628397 6.57886e-12 Force max component initial, final = 0.0576976 5.49293e-12 Final line search alpha, max atom move = 1 5.49293e-12 Iterations, force evaluations = 851 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6525 | 4.6525 | 4.6525 | 0.0 | 85.88 Neigh | 0.047825 | 0.047825 | 0.047825 | 0.0 | 0.88 Comm | 0.092922 | 0.092922 | 0.092922 | 0.0 | 1.72 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.022777 | 0.022777 | 0.022777 | 0.0 | 0.42 Other | | 0.6014 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 569709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569709 -10.74265 -10.74265 -6.0684849 6.5958135 -5.3530257 -19.448243 -10.74265 0 569800 -10.74286 -10.74286 -0.10329826 -0.73683054 0.001684678 0.42525109 -10.74286 0 569900 -10.742867 -10.742867 0.29017882 -0.14509993 0.056360039 0.95927636 -10.742867 0 570000 -10.742868 -10.742868 -0.015919506 0.059180429 -0.16043241 0.053493463 -10.742868 0 570100 -10.742868 -10.742868 0.10153214 0.17482664 0.12386953 0.0059002392 -10.742868 0 570200 -10.742868 -10.742868 0.0038028237 0.00071319706 0.0082345015 0.0024607726 -10.742868 0 570300 -10.742868 -10.742868 0.00031949029 0.00012220912 0.00020973793 0.00062652383 -10.742868 0 570400 -10.742868 -10.742868 5.0303642e-05 5.7363126e-05 1.4362366e-05 7.9185433e-05 -10.742868 0 570415 -10.742868 -10.742868 3.7708689e-09 -5.8146476e-06 6.6690668e-06 -8.4310665e-07 -10.742868 0 Loop time of 4.57158 on 1 procs for 706 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7426503065 -10.7428682831 -10.7428682831 Force two-norm initial, final = 0.056928 1.3465e-07 Force max component initial, final = 0.0511091 3.07828e-08 Final line search alpha, max atom move = 0.5 1.53914e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8466 | 3.8466 | 3.8466 | 0.0 | 84.14 Neigh | 0.072945 | 0.072945 | 0.072945 | 0.0 | 1.60 Comm | 0.067774 | 0.067774 | 0.067774 | 0.0 | 1.48 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0014048 | 0.0014048 | 0.0014048 | 0.0 | 0.03 Other | | 0.5826 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 22 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 : 570415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570415 -10.746039 -10.746039 -4.3685097 6.1680239 -5.2976378 -13.975915 -10.746039 0 570500 -10.746149 -10.746149 -0.038794289 0.069900723 -0.26644929 0.080165703 -10.746149 0 570600 -10.746152 -10.746152 -0.027268257 -0.13504414 0.17212185 -0.11888248 -10.746152 0 570700 -10.746153 -10.746153 -0.044136393 -0.0032958129 -0.21532867 0.086215302 -10.746153 0 570800 -10.746154 -10.746154 -0.013670517 -0.012583138 -0.0094588848 -0.018969529 -10.746154 0 570900 -10.746154 -10.746154 -6.6130043e-05 -0.00045044561 -0.00041594068 0.00066799616 -10.746154 0 571000 -10.746154 -10.746154 0.00036054413 0.00042346664 0.00035107688 0.00030708886 -10.746154 0 571100 -10.746154 -10.746154 -3.40471e-06 -1.8192435e-06 2.0535755e-06 -1.0448462e-05 -10.746154 0 571141 -10.746154 -10.746154 2.9714733e-08 -2.2991432e-08 9.8262308e-08 1.3873322e-08 -10.746154 0 Loop time of 4.62372 on 1 procs for 726 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7460385646 -10.7461542416 -10.7461542416 Force two-norm initial, final = 0.0432941 2.79411e-09 Force max component initial, final = 0.0367191 5.02997e-10 Final line search alpha, max atom move = 0.5 2.51498e-10 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8055 | 3.8055 | 3.8055 | 0.0 | 82.30 Neigh | 0.045564 | 0.045564 | 0.045564 | 0.0 | 0.99 Comm | 0.12595 | 0.12595 | 0.12595 | 0.0 | 2.72 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.042239 | 0.042239 | 0.042239 | 0.0 | 0.91 Other | | 0.6043 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 571141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571141 -10.747357 -10.747357 -1.5675232 5.414413 -4.7933676 -5.3236149 -10.747357 0 571200 -10.747379 -10.747379 -0.31717789 -0.6407756 -0.2959876 -0.014770455 -10.747379 0 571300 -10.747379 -10.747379 0.025582796 -0.059545364 0.092363737 0.043930016 -10.747379 0 571400 -10.747379 -10.747379 -0.0023423627 -0.0049364606 -0.00044828894 -0.0016423387 -10.747379 0 571500 -10.747379 -10.747379 0.00074385421 0.0011334048 0.00099559756 0.00010256026 -10.747379 0 571600 -10.747379 -10.747379 0.00011780112 5.7445904e-05 0.00028979893 6.158532e-06 -10.747379 0 571700 -10.747379 -10.747379 6.4208334e-07 -3.6081883e-06 6.095479e-06 -5.610407e-07 -10.747379 0 571800 -10.747379 -10.747379 -1.2411374e-09 -3.4526144e-09 1.6074436e-09 -1.8782415e-09 -10.747379 0 571900 -10.747379 -10.747379 -3.5436273e-11 -8.6052543e-11 -5.0859768e-10 4.883414e-10 -10.747379 0 571992 -10.747379 -10.747379 2.1104368e-11 3.1482005e-11 2.3856286e-11 7.974811e-12 -10.747379 0 Loop time of 5.37542 on 1 procs for 851 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.747356638 -10.7473792196 -10.7473792196 Force two-norm initial, final = 0.0238623 1.62289e-13 Force max component initial, final = 0.014223 8.26812e-14 Final line search alpha, max atom move = 1 8.26812e-14 Iterations, force evaluations = 851 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4123 | 4.4123 | 4.4123 | 0.0 | 82.08 Neigh | 0.041413 | 0.041413 | 0.041413 | 0.0 | 0.77 Comm | 0.21107 | 0.21107 | 0.21107 | 0.0 | 3.93 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.022888 | 0.022888 | 0.022888 | 0.0 | 0.43 Other | | 0.6875 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 571992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571992 -10.746037 -10.746037 1.9692795 4.0521702 -3.848909 5.7045772 -10.746037 0 572000 -10.746053 -10.746053 0.93259358 -0.84218904 0.42302014 3.2169496 -10.746053 0 572100 -10.74606 -10.74606 0.031142612 -0.11378628 -0.036911092 0.24412521 -10.74606 0 572200 -10.74606 -10.74606 -0.11855646 -0.11396352 -0.13174811 -0.10995774 -10.74606 0 572300 -10.74606 -10.74606 -0.0072455471 0.032191609 0.038300743 -0.092228993 -10.74606 0 572400 -10.74606 -10.74606 0.004511778 -0.009480766 -0.0082431375 0.031259237 -10.74606 0 572500 -10.746061 -10.746061 0.0058883607 0.0077335543 0.0011117687 0.0088197592 -10.746061 0 572600 -10.746061 -10.746061 3.8668541e-05 4.4951379e-05 2.6285009e-05 4.4769236e-05 -10.746061 0 572700 -10.746061 -10.746061 7.5653171e-06 1.6277452e-05 1.6248388e-05 -9.8298885e-06 -10.746061 0 572800 -10.746061 -10.746061 -2.2917872e-06 -4.5611638e-06 -5.0061185e-06 2.6919206e-06 -10.746061 0 572900 -10.746061 -10.746061 7.4841256e-08 -9.5382924e-08 -1.3943643e-07 4.5934312e-07 -10.746061 0 573000 -10.746061 -10.746061 6.0850233e-07 3.1955886e-07 3.3280455e-07 1.1731436e-06 -10.746061 0 573046 -10.746061 -10.746061 -9.4748716e-09 3.2564578e-08 7.3699133e-08 -1.3468833e-07 -10.746061 0 Loop time of 6.57132 on 1 procs for 1054 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7460367062 -10.7460605083 -10.7460605083 Force two-norm initial, final = 0.0213369 4.482e-10 Force max component initial, final = 0.0149843 3.53781e-10 Final line search alpha, max atom move = 1 3.53781e-10 Iterations, force evaluations = 1054 2101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8035 | 5.8035 | 5.8035 | 0.0 | 88.32 Neigh | 0.017399 | 0.017399 | 0.017399 | 0.0 | 0.26 Comm | 0.314 | 0.314 | 0.314 | 0.0 | 4.78 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.01 Modify | 0.0021055 | 0.0021055 | 0.0021055 | 0.0 | 0.03 Other | | 0.434 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 573046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573046 -10.742051 -10.742051 5.6581658 2.2394011 -2.61504 17.350136 -10.742051 0 573100 -10.742208 -10.742208 -0.083034681 -0.066987116 -0.08010697 -0.10200996 -10.742208 0 573200 -10.742212 -10.742212 0.1206549 0.09236736 0.1143508 0.15524653 -10.742212 0 573300 -10.742212 -10.742212 0.035941436 0.024253769 0.013886634 0.069683905 -10.742212 0 573400 -10.742212 -10.742212 0.0029676247 0.0035202228 0.0036446506 0.0017380006 -10.742212 0 573500 -10.742212 -10.742212 -0.011644983 -0.013160199 -0.0063100493 -0.0154647 -10.742212 0 573600 -10.742212 -10.742212 0.0011944954 0.0039489231 -0.0028370807 0.0024716436 -10.742212 0 573700 -10.742212 -10.742212 1.3878544e-05 -1.0285748e-05 3.4365318e-05 1.7556063e-05 -10.742212 0 573701 -10.742212 -10.742212 -1.583907e-05 -2.8978633e-05 -8.989568e-06 -9.5490098e-06 -10.742212 0 Loop time of 4.34726 on 1 procs for 655 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7420514531 -10.7422119284 -10.7422119284 Force two-norm initial, final = 0.0476235 9.07071e-08 Force max component initial, final = 0.045577 7.6141e-08 Final line search alpha, max atom move = 1 7.6141e-08 Iterations, force evaluations = 655 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7783 | 3.7783 | 3.7783 | 0.0 | 86.91 Neigh | 0.064617 | 0.064617 | 0.064617 | 0.0 | 1.49 Comm | 0.12186 | 0.12186 | 0.12186 | 0.0 | 2.80 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.03 Other | | 0.381 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 573701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573701 -10.735969 -10.735969 8.8005937 0.3009495 -1.3469355 27.447767 -10.735969 0 573800 -10.736347 -10.736347 -0.15989465 -0.15243661 -0.26854281 -0.058704521 -10.736347 0 573900 -10.736348 -10.736348 -0.062692401 -0.015725951 -0.048583546 -0.12376771 -10.736348 0 574000 -10.736348 -10.736348 -0.02198285 0.037660244 -0.0074827197 -0.096126075 -10.736348 0 574100 -10.736348 -10.736348 0.0029549516 0.0022052813 0.0014115172 0.0052480562 -10.736348 0 574200 -10.736348 -10.736348 0.0014040899 0.0027502878 -0.00050358126 0.0019655631 -10.736348 0 574300 -10.736348 -10.736348 9.6780905e-06 2.0527435e-05 -7.0207984e-06 1.5527635e-05 -10.736348 0 574312 -10.736348 -10.736348 9.1972727e-06 1.3946142e-05 -3.6841062e-06 1.7329782e-05 -10.736348 0 Loop time of 3.69944 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7359693022 -10.7363483419 -10.7363483419 Force two-norm initial, final = 0.074006 5.94871e-08 Force max component initial, final = 0.0721171 4.55285e-08 Final line search alpha, max atom move = 1 4.55285e-08 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0696 | 3.0696 | 3.0696 | 0.0 | 82.98 Neigh | 0.050314 | 0.050314 | 0.050314 | 0.0 | 1.36 Comm | 0.1614 | 0.1614 | 0.1614 | 0.0 | 4.36 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.03 Other | | 0.4167 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 574312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574312 -10.728683 -10.728683 10.906987 -1.4064493 -0.27818357 34.405594 -10.728683 0 574400 -10.729251 -10.729251 -0.3951797 0.27533794 -0.81787812 -0.64299891 -10.729251 0 574500 -10.729256 -10.729256 -0.07707082 0.0028297955 0.11028306 -0.34432532 -10.729256 0 574600 -10.729257 -10.729257 -0.092721417 0.096023904 -0.092684478 -0.28150368 -10.729257 0 574700 -10.729258 -10.729258 -0.0077282633 -0.0096867572 0.0054405797 -0.018938612 -10.729258 0 574800 -10.729258 -10.729258 -0.0030388004 -0.0044781452 -0.0044665237 -0.00017173225 -10.729258 0 574900 -10.729258 -10.729258 -0.0064429074 -0.0049760602 -0.0049485914 -0.0094040707 -10.729258 0 575000 -10.729258 -10.729258 -0.002778725 -0.0031922 -0.0034956592 -0.0016483158 -10.729258 0 575100 -10.729258 -10.729258 7.4008885e-05 6.662618e-05 0.0004293611 -0.00027396063 -10.729258 0 575186 -10.729258 -10.729258 -0.00032283907 0.00011654865 -0.00073745219 -0.00034761368 -10.729258 0 Loop time of 5.29851 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7286834897 -10.7292580722 -10.7292580722 Force two-norm initial, final = 0.0927026 2.22808e-06 Force max component initial, final = 0.0904274 1.93894e-06 Final line search alpha, max atom move = 1 1.93894e-06 Iterations, force evaluations = 874 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5459 | 4.5459 | 4.5459 | 0.0 | 85.80 Neigh | 0.093325 | 0.093325 | 0.093325 | 0.0 | 1.76 Comm | 0.11379 | 0.11379 | 0.11379 | 0.0 | 2.15 Output | 0.036972 | 0.036972 | 0.036972 | 0.0 | 0.70 Modify | 0.0017309 | 0.0017309 | 0.0017309 | 0.0 | 0.03 Other | | 0.5068 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575186 -10.72105 -10.72105 11.858953 -2.6460943 0.47492797 37.748026 -10.72105 0 575200 -10.721617 -10.721617 4.9548503 17.19327 -2.2641713 -0.064547519 -10.721617 0 575300 -10.721678 -10.721678 0.87221854 1.6122305 -0.1528287 1.1572539 -10.721678 0 575400 -10.72171 -10.72171 -0.061098663 -0.10108691 -0.36876317 0.28655409 -10.72171 0 575500 -10.721725 -10.721725 0.025418433 0.058812992 -0.0062165194 0.023658827 -10.721725 0 575600 -10.721725 -10.721725 0.019796105 0.074487212 -0.044444467 0.029345569 -10.721725 0 575700 -10.721725 -10.721725 9.0159421e-05 0.00023205742 -3.2047306e-05 7.0468145e-05 -10.721725 0 575731 -10.721725 -10.721725 -5.7083499e-05 -0.00011994995 -9.2330099e-05 4.1029551e-05 -10.721725 0 Loop time of 3.27324 on 1 procs for 545 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7210502218 -10.7217253431 -10.7217253431 Force two-norm initial, final = 0.101848 6.12167e-07 Force max component initial, final = 0.099253 3.15584e-07 Final line search alpha, max atom move = 1 3.15584e-07 Iterations, force evaluations = 545 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7012 | 2.7012 | 2.7012 | 0.0 | 82.52 Neigh | 0.068494 | 0.068494 | 0.068494 | 0.0 | 2.09 Comm | 0.093118 | 0.093118 | 0.093118 | 0.0 | 2.84 Output | 0.020681 | 0.020681 | 0.020681 | 0.0 | 0.63 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.03 Other | | 0.3888 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575731 -10.713691 -10.713691 11.827424 -3.3531232 0.91717416 37.918221 -10.713691 0 575800 -10.714351 -10.714351 -0.68969639 -0.1155079 -0.85233138 -1.1012499 -10.714351 0 575900 -10.714358 -10.714358 0.32787364 0.46810862 0.20550703 0.31000527 -10.714358 0 576000 -10.714359 -10.714359 -0.11636726 -0.23156156 -0.40818478 0.29064456 -10.714359 0 576100 -10.714362 -10.714362 0.35575625 1.1895116 -0.20445151 0.082208628 -10.714362 0 576200 -10.714362 -10.714362 0.0042693457 0.017782198 -0.024956589 0.019982428 -10.714362 0 576300 -10.714362 -10.714362 -0.009775779 -0.0038808465 -0.0080229922 -0.017423498 -10.714362 0 576400 -10.714362 -10.714362 0.00074641301 0.0002355882 0.0013798729 0.00062377792 -10.714362 0 576452 -10.714362 -10.714362 7.8437559e-05 9.8341914e-05 6.6099369e-05 7.0871395e-05 -10.714362 0 Loop time of 4.35665 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7136906392 -10.7143621838 -10.7143621838 Force two-norm initial, final = 0.102453 4.8876e-07 Force max component initial, final = 0.0997468 2.58855e-07 Final line search alpha, max atom move = 0.5 1.29427e-07 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.774 | 3.774 | 3.774 | 0.0 | 86.63 Neigh | 0.093186 | 0.093186 | 0.093186 | 0.0 | 2.14 Comm | 0.17745 | 0.17745 | 0.17745 | 0.0 | 4.07 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.001395 | 0.001395 | 0.001395 | 0.0 | 0.03 Other | | 0.3104 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 22 Dangerous builds = 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 : 576452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576452 -10.71192 -10.71192 3.6825723 0.74571977 -1.5647654 11.866762 -10.71192 0 576500 -10.711989 -10.711989 0.1205937 0.038600932 0.54098304 -0.21780287 -10.711989 0 576600 -10.71199 -10.71199 -0.010510479 -0.0085157797 -0.0067184381 -0.01629722 -10.71199 0 576700 -10.71199 -10.71199 0.00012319582 0.002525099 0.0012174933 -0.0033730049 -10.71199 0 576741 -10.71199 -10.71199 5.735235e-05 1.0808312e-05 -1.0539066e-05 0.0001717878 -10.71199 0 Loop time of 1.74593 on 1 procs for 289 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7119201928 -10.711990466 -10.711990466 Force two-norm initial, final = 0.0322641 5.00166e-07 Force max component initial, final = 0.0312315 4.52112e-07 Final line search alpha, max atom move = 1 4.52112e-07 Iterations, force evaluations = 289 577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6014 | 1.6014 | 1.6014 | 0.0 | 91.72 Neigh | 0.024653 | 0.024653 | 0.024653 | 0.0 | 1.41 Comm | 0.030961 | 0.030961 | 0.030961 | 0.0 | 1.77 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.03 Other | | 0.0883 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 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 : 576741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576741 -10.704538 -10.704538 11.075192 -3.8932467 0.4502202 36.668602 -10.704538 0 576800 -10.705137 -10.705137 -0.55456289 -0.74271604 0.25853057 -1.1795032 -10.705137 0 576900 -10.705153 -10.705153 0.0011463878 -5.2189133e-05 0.028966031 -0.025474678 -10.705153 0 577000 -10.705153 -10.705153 -0.026450211 -0.064444424 -0.081583065 0.066676857 -10.705153 0 577100 -10.705153 -10.705153 3.4047623e-06 -4.7656642e-05 2.8798411e-05 2.9072518e-05 -10.705153 0 577200 -10.705153 -10.705153 0.00028568833 -0.00021322333 0.0012185492 -0.00014826092 -10.705153 0 577300 -10.705153 -10.705153 4.2643802e-05 5.527811e-05 2.6342682e-05 4.6310615e-05 -10.705153 0 577400 -10.705153 -10.705153 9.7248652e-06 -1.7239698e-05 1.7837335e-05 2.8576958e-05 -10.705153 0 577447 -10.705153 -10.705153 -1.1258617e-09 2.1573037e-08 -4.0966576e-09 -2.0853965e-08 -10.705153 0 Loop time of 4.30675 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7045376003 -10.7051529734 -10.7051529734 Force two-norm initial, final = 0.0991743 4.75454e-09 Force max component initial, final = 0.0965218 9.56023e-10 Final line search alpha, max atom move = 0.5 4.78011e-10 Iterations, force evaluations = 706 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6366 | 3.6366 | 3.6366 | 0.0 | 84.44 Neigh | 0.076244 | 0.076244 | 0.076244 | 0.0 | 1.77 Comm | 0.12809 | 0.12809 | 0.12809 | 0.0 | 2.97 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0014093 | 0.0014093 | 0.0014093 | 0.0 | 0.03 Other | | 0.4642 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 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 : 577447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577447 -10.698719 -10.698719 10.143288 -3.1970365 0.85035859 32.776542 -10.698719 0 577500 -10.69919 -10.69919 1.1623304 1.5495425 0.44028808 1.4971608 -10.69919 0 577600 -10.699211 -10.699211 0.14785583 0.19805481 0.088392726 0.15711995 -10.699211 0 577700 -10.699212 -10.699212 0.093801627 0.059538315 0.1548942 0.066972369 -10.699212 0 577800 -10.699212 -10.699212 0.020772498 -0.31763796 0.077755988 0.30219946 -10.699212 0 577900 -10.699212 -10.699212 0.031256541 0.040278908 0.030222178 0.023268538 -10.699212 0 578000 -10.699212 -10.699212 1.3938829e-05 -8.2175767e-05 -0.00014528939 0.00026928164 -10.699212 0 578073 -10.699212 -10.699212 8.1962975e-06 8.6432141e-06 6.8942543e-06 9.0514241e-06 -10.699212 0 Loop time of 3.83912 on 1 procs for 626 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.698718928 -10.699212058 -10.699212058 Force two-norm initial, final = 0.088591 4.97456e-08 Force max component initial, final = 0.0863182 2.38369e-08 Final line search alpha, max atom move = 1 2.38369e-08 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2173 | 3.2173 | 3.2173 | 0.0 | 83.80 Neigh | 0.055755 | 0.055755 | 0.055755 | 0.0 | 1.45 Comm | 0.14611 | 0.14611 | 0.14611 | 0.0 | 3.81 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 0.03 Other | | 0.4185 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 578073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578073 -10.693861 -10.693861 8.2305947 -3.2811279 0.76196271 27.210949 -10.693861 0 578100 -10.694184 -10.694184 0.54977256 0.98829982 0.56985181 0.091166061 -10.694184 0 578200 -10.694215 -10.694215 0.070766777 0.1524123 0.077247462 -0.017359435 -10.694215 0 578300 -10.694215 -10.694215 -0.08197593 -0.19107607 -0.10897536 0.054123645 -10.694215 0 578400 -10.694216 -10.694216 0.020525759 0.023949861 0.061742849 -0.024115434 -10.694216 0 578500 -10.694216 -10.694216 -0.0048172473 -0.010985245 -0.0071430993 0.0036766028 -10.694216 0 578600 -10.694216 -10.694216 0.024127694 0.040923606 0.0019943747 0.0294651 -10.694216 0 578700 -10.694216 -10.694216 0.00010917929 0.00019134907 -0.00017393598 0.00031012478 -10.694216 0 578800 -10.694216 -10.694216 -0.00037497352 -0.00034233628 -0.00023178161 -0.00055080266 -10.694216 0 578900 -10.694216 -10.694216 -1.5221442e-05 -1.306921e-05 -1.2842036e-05 -1.9753079e-05 -10.694216 0 579000 -10.694216 -10.694216 -2.1695912e-07 -2.1109747e-07 -3.626278e-08 -4.0351711e-07 -10.694216 0 579100 -10.694216 -10.694216 -9.7891597e-08 -3.1925003e-08 -8.7178917e-08 -1.7457087e-07 -10.694216 0 579133 -10.694216 -10.694216 1.0633767e-10 -5.7624188e-10 3.9292746e-10 5.0232742e-10 -10.694216 0 Loop time of 6.37259 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6938609475 -10.6942155689 -10.6942155689 Force two-norm initial, final = 0.0737845 1.75146e-11 Force max component initial, final = 0.0716935 4.64947e-12 Final line search alpha, max atom move = 0.5 2.32474e-12 Iterations, force evaluations = 1060 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.348 | 5.348 | 5.348 | 0.0 | 83.92 Neigh | 0.0075097 | 0.0075097 | 0.0075097 | 0.0 | 0.12 Comm | 0.3323 | 0.3323 | 0.3323 | 0.0 | 5.21 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.01 Modify | 0.02241 | 0.02241 | 0.02241 | 0.0 | 0.35 Other | | 0.662 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 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 : 579133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579133 -10.689952 -10.689952 6.6385525 -2.8266088 0.67029963 22.071967 -10.689952 0 579200 -10.690178 -10.690178 0.61671653 1.1263327 -0.037660861 0.76147773 -10.690178 0 579300 -10.690187 -10.690187 -0.65336352 -0.25096379 -1.3810589 -0.3280679 -10.690187 0 579400 -10.690189 -10.690189 -0.19499698 -0.36190116 -0.29516729 0.072077503 -10.690189 0 579500 -10.690191 -10.690191 0.21823652 0.27231072 0.14801868 0.23438015 -10.690191 0 579600 -10.690191 -10.690191 -0.047648371 -0.085976184 -0.085807995 0.028839065 -10.690191 0 579700 -10.690191 -10.690191 -0.010774184 0.021369197 -0.014748345 -0.038943405 -10.690191 0 579800 -10.690191 -10.690191 0.022768418 0.029338759 0.013339923 0.025626573 -10.690191 0 579900 -10.690191 -10.690191 0.0031999499 0.039153715 -0.0246864 -0.0048674653 -10.690191 0 580000 -10.690191 -10.690191 -0.00064892364 -0.0034128305 0.0015090373 -4.2977787e-05 -10.690191 0 580100 -10.690191 -10.690191 0.00029170882 0.0019440504 -0.0010816963 1.2772373e-05 -10.690191 0 580195 -10.690191 -10.690191 1.1946121e-08 2.662572e-08 9.0604e-06 -9.0511873e-06 -10.690191 0 Loop time of 6.36882 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6899522121 -10.6901910665 -10.6901910665 Force two-norm initial, final = 0.0599163 4.44957e-08 Force max component initial, final = 0.0581764 2.38881e-08 Final line search alpha, max atom move = 0.5 1.19441e-08 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6075 | 5.6075 | 5.6075 | 0.0 | 88.05 Neigh | 0.025734 | 0.025734 | 0.025734 | 0.0 | 0.40 Comm | 0.2219 | 0.2219 | 0.2219 | 0.0 | 3.48 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.01 Modify | 0.0021164 | 0.0021164 | 0.0021164 | 0.0 | 0.03 Other | | 0.5112 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580195 -10.686985 -10.686985 5.1269699 -2.1256827 0.62105694 16.885536 -10.686985 0 580200 -10.687074 -10.687074 -9.5973668 -7.5665458 -8.0319774 -13.193577 -10.687074 0 580300 -10.687126 -10.687126 0.15238885 0.14637012 0.33131468 -0.020518245 -10.687126 0 580400 -10.687126 -10.687126 -0.02458794 -0.020760591 0.028851415 -0.081854644 -10.687126 0 580500 -10.687126 -10.687126 -0.10092479 -0.091095632 -0.11591802 -0.095760737 -10.687126 0 580600 -10.687126 -10.687126 0.019691847 0.050654777 0.022509341 -0.014088578 -10.687126 0 580700 -10.687126 -10.687126 0.00037375033 -0.0016568438 -0.0042501031 0.0070281979 -10.687126 0 580800 -10.687126 -10.687126 -0.00047899695 -0.00088527149 0.00023324764 -0.00078496698 -10.687126 0 580835 -10.687126 -10.687126 -0.00026691132 -0.00052118303 0.00024298776 -0.0005225387 -10.687126 0 Loop time of 3.91966 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6869850315 -10.6871263706 -10.6871263706 Force two-norm initial, final = 0.0458486 2.06863e-06 Force max component initial, final = 0.0445212 1.37776e-06 Final line search alpha, max atom move = 1 1.37776e-06 Iterations, force evaluations = 640 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3032 | 3.3032 | 3.3032 | 0.0 | 84.27 Neigh | 0.04422 | 0.04422 | 0.04422 | 0.0 | 1.13 Comm | 0.10514 | 0.10514 | 0.10514 | 0.0 | 2.68 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 0.03 Other | | 0.4657 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 580835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580835 -10.684901 -10.684901 3.5733982 -1.6919767 0.34183277 12.070338 -10.684901 0 580900 -10.684969 -10.684969 -0.56255331 -0.8337893 -0.83484256 -0.019028067 -10.684969 0 581000 -10.684973 -10.684973 -0.0057459758 -0.040194457 0.0058746188 0.017081911 -10.684973 0 581100 -10.684973 -10.684973 0.010359072 -0.0013655587 0.007398867 0.025043907 -10.684973 0 581200 -10.684973 -10.684973 0.00067978825 -0.00072814721 0.0012143767 0.0015531353 -10.684973 0 581300 -10.684973 -10.684973 0.00016574673 -0.00020744811 0.00040556702 0.00029912126 -10.684973 0 581400 -10.684973 -10.684973 1.2889234e-05 -9.3072723e-06 1.9122918e-05 2.8852056e-05 -10.684973 0 581500 -10.684973 -10.684973 2.6113196e-06 1.6853025e-06 1.939154e-06 4.2095021e-06 -10.684973 0 581541 -10.684973 -10.684973 3.0593223e-10 7.7171683e-10 -1.0033457e-09 1.1494256e-09 -10.684973 0 Loop time of 4.23961 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6849009707 -10.6849733735 -10.6849733735 Force two-norm initial, final = 0.0328089 2.03033e-10 Force max component initial, final = 0.0318334 4.64649e-11 Final line search alpha, max atom move = 0.5 2.32324e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4663 | 3.4663 | 3.4663 | 0.0 | 81.76 Neigh | 0.024803 | 0.024803 | 0.024803 | 0.0 | 0.59 Comm | 0.26225 | 0.26225 | 0.26225 | 0.0 | 6.19 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0013707 | 0.0013707 | 0.0013707 | 0.0 | 0.03 Other | | 0.4847 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581541 -10.683682 -10.683682 1.9508333 -1.3043409 0.14427278 7.0125679 -10.683682 0 581600 -10.683707 -10.683707 0.14117467 0.38431016 0.051543681 -0.012329823 -10.683707 0 581700 -10.683707 -10.683707 0.018307836 0.031158237 0.0068988912 0.016866378 -10.683707 0 581800 -10.683707 -10.683707 0.015899853 0.025642586 0.012810327 0.0092466451 -10.683707 0 581900 -10.683707 -10.683707 0.07127719 0.056937882 0.10732403 0.04956966 -10.683707 0 582000 -10.683707 -10.683707 0.0040277169 0.0047926672 0.003939473 0.0033510106 -10.683707 0 582100 -10.683707 -10.683707 1.297926e-05 -7.1791795e-05 -5.2792536e-05 0.00016352211 -10.683707 0 582125 -10.683707 -10.683707 0.00015018216 0.00014485294 7.1285932e-05 0.00023440761 -10.683707 0 Loop time of 3.51716 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.683682152 -10.6837073579 -10.6837073579 Force two-norm initial, final = 0.0192005 7.57848e-07 Force max component initial, final = 0.0184979 6.18322e-07 Final line search alpha, max atom move = 1 6.18322e-07 Iterations, force evaluations = 584 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0572 | 3.0572 | 3.0572 | 0.0 | 86.92 Neigh | 0.023679 | 0.023679 | 0.023679 | 0.0 | 0.67 Comm | 0.098515 | 0.098515 | 0.098515 | 0.0 | 2.80 Output | 0.020628 | 0.020628 | 0.020628 | 0.0 | 0.59 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.03 Other | | 0.316 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582125 -10.683304 -10.683304 0.67702725 -0.29962026 0.08572826 2.2449737 -10.683304 0 582200 -10.683307 -10.683307 -0.00042235016 -0.25834692 -0.017750904 0.27483077 -10.683307 0 582300 -10.683307 -10.683307 -0.025718825 -0.071319894 0.017904043 -0.023740623 -10.683307 0 582400 -10.683307 -10.683307 -0.0051537997 -0.0090039608 0.00094315659 -0.0074005948 -10.683307 0 582500 -10.683307 -10.683307 -0.0048670556 -0.0066487934 -0.0015583403 -0.0063940332 -10.683307 0 582600 -10.683307 -10.683307 -0.00012113033 -0.00017881009 9.179562e-05 -0.00027637653 -10.683307 0 582700 -10.683307 -10.683307 -2.8521452e-06 -9.7144261e-07 -1.7983663e-06 -5.7866267e-06 -10.683307 0 582800 -10.683307 -10.683307 -4.030511e-08 -2.8453636e-08 -3.9201696e-08 -5.3259998e-08 -10.683307 0 582811 -10.683307 -10.683307 3.3044269e-09 -2.9391536e-08 9.1532699e-10 3.8389489e-08 -10.683307 0 Loop time of 4.09889 on 1 procs for 686 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6833039985 -10.6833074301 -10.6833074301 Force two-norm initial, final = 0.00613949 1.57424e-10 Force max component initial, final = 0.00592244 1.01275e-10 Final line search alpha, max atom move = 1 1.01275e-10 Iterations, force evaluations = 686 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5696 | 3.5696 | 3.5696 | 0.0 | 87.09 Neigh | 0.017454 | 0.017454 | 0.017454 | 0.0 | 0.43 Comm | 0.22422 | 0.22422 | 0.22422 | 0.0 | 5.47 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0013144 | 0.0013144 | 0.0013144 | 0.0 | 0.03 Other | | 0.2861 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582811 -10.683764 -10.683764 -0.56494355 0.35123558 0.1020163 -2.1480825 -10.683764 0 582900 -10.683767 -10.683767 0.054131862 0.13473086 -0.0080374963 0.035702221 -10.683767 0 583000 -10.683767 -10.683767 0.00036708882 0.00055952441 3.1385203e-05 0.00051035686 -10.683767 0 583100 -10.683767 -10.683767 9.0517354e-05 -6.4703929e-05 0.00018562323 0.00015063276 -10.683767 0 583164 -10.683767 -10.683767 -1.2176255e-06 1.5582495e-06 -3.5473471e-06 -1.6637788e-06 -10.683767 0 Loop time of 2.12137 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.6837640384 -10.6837674496 -10.6837674496 Force two-norm initial, final = 0.00592713 2.09916e-08 Force max component initial, final = 0.00566704 9.35826e-09 Final line search alpha, max atom move = 0.5 4.67913e-09 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.77 | 1.77 | 1.77 | 0.0 | 83.44 Neigh | 0.0015869 | 0.0015869 | 0.0015869 | 0.0 | 0.07 Comm | 0.074022 | 0.074022 | 0.074022 | 0.0 | 3.49 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.03 Other | | 0.275 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 3 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583164 -10.685074 -10.685074 -1.7879663 1.3108196 0.040634678 -6.7153531 -10.685074 0 583200 -10.685097 -10.685097 0.043781171 -0.32194421 0.28577166 0.16751606 -10.685097 0 583300 -10.6851 -10.6851 0.037503277 0.082735222 0.075454075 -0.045679466 -10.6851 0 583400 -10.6851 -10.6851 0.10272187 0.13576021 0.12907883 0.04332656 -10.6851 0 583500 -10.6851 -10.6851 0.015138891 0.01255859 0.012692294 0.020165789 -10.6851 0 583595 -10.6851 -10.6851 6.4595862e-05 0.00020314017 -6.7245824e-05 5.7893235e-05 -10.6851 0 Loop time of 2.58923 on 1 procs for 431 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6850739104 -10.6850996347 -10.6850996347 Force two-norm initial, final = 0.0184423 1.0168e-06 Force max component initial, final = 0.0177158 5.3584e-07 Final line search alpha, max atom move = 1 5.3584e-07 Iterations, force evaluations = 431 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1271 | 2.1271 | 2.1271 | 0.0 | 82.15 Neigh | 0.023652 | 0.023652 | 0.023652 | 0.0 | 0.91 Comm | 0.11358 | 0.11358 | 0.11358 | 0.0 | 4.39 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.03 Other | | 0.3239 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583595 -10.687246 -10.687246 -3.586069 1.3759707 -0.35596199 -11.778216 -10.687246 0 583600 -10.687293 -10.687293 2.4305254 1.6542433 7.097944 -1.460611 -10.687293 0 583700 -10.687317 -10.687317 0.078795444 0.25243557 0.27862663 -0.29467586 -10.687317 0 583800 -10.687319 -10.687319 0.15781335 -0.049679278 0.13932206 0.38379727 -10.687319 0 583900 -10.687319 -10.687319 0.025355913 0.11159146 0.09413187 -0.1296556 -10.687319 0 584000 -10.687319 -10.687319 0.045831519 0.046070532 0.066507289 0.024916735 -10.687319 0 584100 -10.687319 -10.687319 -0.0032864234 -0.0043030913 -0.0026573555 -0.0028988233 -10.687319 0 584200 -10.687319 -10.687319 8.2765686e-05 8.7356607e-05 0.00010216804 5.8772407e-05 -10.687319 0 584300 -10.687319 -10.687319 -5.2382019e-10 -1.0044864e-08 -3.7058232e-09 1.2179226e-08 -10.687319 0 584301 -10.687319 -10.687319 -5.2382019e-10 -1.0044864e-08 -3.7058232e-09 1.2179226e-08 -10.687319 0 Loop time of 4.2372 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6872457412 -10.6873193163 -10.6873193163 Force two-norm initial, final = 0.031921 4.13847e-09 Force max component initial, final = 0.0310689 1.00955e-09 Final line search alpha, max atom move = 0.5 5.04776e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6716 | 3.6716 | 3.6716 | 0.0 | 86.65 Neigh | 0.02576 | 0.02576 | 0.02576 | 0.0 | 0.61 Comm | 0.1641 | 0.1641 | 0.1641 | 0.0 | 3.87 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.03 Other | | 0.3741 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 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 : 584301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584301 -10.690313 -10.690313 -5.3664218 1.395801 -0.75010117 -16.744965 -10.690313 0 584400 -10.690454 -10.690454 -0.30245372 -1.3067675 0.23869117 0.16071513 -10.690454 0 584500 -10.69046 -10.69046 -0.093340342 -0.11110755 -0.045987743 -0.12292573 -10.69046 0 584600 -10.69046 -10.69046 -0.010258339 0.039777677 -0.010053809 -0.060498885 -10.69046 0 584700 -10.69046 -10.69046 -0.024955413 0.025304451 0.087556324 -0.18772701 -10.69046 0 584800 -10.69046 -10.69046 -0.0016502346 -0.0038767711 0.013360928 -0.01443486 -10.69046 0 584890 -10.69046 -10.69046 -0.0002937196 -0.00032907297 5.641231e-05 -0.00060849813 -10.69046 0 Loop time of 3.56064 on 1 procs for 589 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6903132247 -10.6904604559 -10.6904604559 Force two-norm initial, final = 0.0452269 1.85075e-06 Force max component initial, final = 0.0441619 1.60479e-06 Final line search alpha, max atom move = 1 1.60479e-06 Iterations, force evaluations = 589 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9335 | 2.9335 | 2.9335 | 0.0 | 82.39 Neigh | 0.047789 | 0.047789 | 0.047789 | 0.0 | 1.34 Comm | 0.16406 | 0.16406 | 0.16406 | 0.0 | 4.61 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.03 Other | | 0.414 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584890 -10.694319 -10.694319 -6.5219514 2.1451299 -0.70050658 -21.010477 -10.694319 0 584900 -10.694493 -10.694493 -11.785775 -16.86907 -9.8692637 -8.6189908 -10.694493 0 585000 -10.694553 -10.694553 0.17916329 0.15432523 0.24251571 0.14064893 -10.694553 0 585100 -10.694554 -10.694554 -0.07111872 -0.096171984 -0.088205681 -0.028978496 -10.694554 0 585200 -10.694554 -10.694554 0.084155719 0.16174902 0.076103933 0.014614209 -10.694554 0 585300 -10.694554 -10.694554 0.0016904072 -0.010571613 0.012168248 0.0034745869 -10.694554 0 585400 -10.694554 -10.694554 0.0079318248 0.0019610199 0.018272326 0.0035621286 -10.694554 0 585500 -10.694554 -10.694554 0.00035215294 -0.0087454693 0.0075456006 0.0022563275 -10.694554 0 585600 -10.694554 -10.694554 -0.035597551 -0.033518552 -0.035185352 -0.03808875 -10.694554 0 585700 -10.694554 -10.694554 -0.0046968515 -0.0075589403 -0.00026992244 -0.0062616917 -10.694554 0 585800 -10.694554 -10.694554 -7.0110171e-05 1.2070327e-05 -9.4410873e-05 -0.00012798997 -10.694554 0 585820 -10.694554 -10.694554 -3.3382543e-05 -5.2698426e-05 -9.0548713e-05 4.309951e-05 -10.694554 0 Loop time of 5.63811 on 1 procs for 930 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6943193542 -10.6945538957 -10.6945538957 Force two-norm initial, final = 0.0568175 4.5112e-07 Force max component initial, final = 0.055396 2.38669e-07 Final line search alpha, max atom move = 1 2.38669e-07 Iterations, force evaluations = 930 1857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7519 | 4.7519 | 4.7519 | 0.0 | 84.28 Neigh | 0.11379 | 0.11379 | 0.11379 | 0.0 | 2.02 Comm | 0.1847 | 0.1847 | 0.1847 | 0.0 | 3.28 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.01 Modify | 0.0017905 | 0.0017905 | 0.0017905 | 0.0 | 0.03 Other | | 0.5856 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 22 Dangerous builds = 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 : 585820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585820 -10.699267 -10.699267 -7.6063087 2.6163787 -0.68392648 -24.751378 -10.699267 0 585900 -10.699599 -10.699599 0.77864504 -2.2319476 1.53523 3.0326527 -10.699599 0 586000 -10.699602 -10.699602 0.018213325 -0.024930063 -0.0083246206 0.087894657 -10.699602 0 586100 -10.699603 -10.699603 -0.088445096 -0.045597715 -0.14583471 -0.073902866 -10.699603 0 586200 -10.699603 -10.699603 -0.061437705 -0.034049951 -0.022785324 -0.12747784 -10.699603 0 586300 -10.699603 -10.699603 -0.011573385 -0.0056243757 -0.014244658 -0.014851122 -10.699603 0 586400 -10.699603 -10.699603 -0.0063174177 -0.013361316 -0.0070928573 0.0015019206 -10.699603 0 586500 -10.699603 -10.699603 -0.0023571269 -0.01129501 -0.0005899901 0.0048136193 -10.699603 0 586571 -10.699603 -10.699603 6.9438814e-06 6.8143785e-06 6.1003186e-06 7.916947e-06 -10.699603 0 Loop time of 4.55914 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6992668501 -10.6996026058 -10.6996026058 Force two-norm initial, final = 0.0669798 7.94581e-08 Force max component initial, final = 0.065237 2.08668e-08 Final line search alpha, max atom move = 0.5 1.04334e-08 Iterations, force evaluations = 751 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7748 | 3.7748 | 3.7748 | 0.0 | 82.80 Neigh | 0.1108 | 0.1108 | 0.1108 | 0.0 | 2.43 Comm | 0.19073 | 0.19073 | 0.19073 | 0.0 | 4.18 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0014799 | 0.0014799 | 0.0014799 | 0.0 | 0.03 Other | | 0.4811 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 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 : 586571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586571 -10.705134 -10.705134 -8.5743404 3.1482342 -0.52571103 -28.345544 -10.705134 0 586600 -10.705554 -10.705554 -2.392024 -1.0281214 -0.77231267 -5.375638 -10.705554 0 586700 -10.705589 -10.705589 0.053492941 0.36105369 -0.050176665 -0.1503982 -10.705589 0 586800 -10.70559 -10.70559 0.016990715 0.06466045 0.034239562 -0.047927866 -10.70559 0 586900 -10.70559 -10.70559 -0.010870035 -0.0056034501 0.0043897111 -0.031396367 -10.70559 0 587000 -10.70559 -10.70559 0.00094746002 0.0021119445 -0.00067605175 0.0014064873 -10.70559 0 587100 -10.70559 -10.70559 -0.00029460463 0.00086432588 -0.0017391862 -8.9535342e-06 -10.70559 0 587200 -10.70559 -10.70559 -0.00081761466 -0.0012830884 0.00079342206 -0.0019631776 -10.70559 0 587300 -10.70559 -10.70559 0.0001930979 0.00015279225 8.6666482e-05 0.00033983496 -10.70559 0 587400 -10.70559 -10.70559 0.00027493828 5.339605e-05 6.3161595e-05 0.00070825719 -10.70559 0 587425 -10.70559 -10.70559 -9.9947297e-05 -4.5541016e-05 -0.00016690779 -8.7393086e-05 -10.70559 0 Loop time of 5.1795 on 1 procs for 854 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7051335765 -10.7055899732 -10.7055899732 Force two-norm initial, final = 0.0767336 8.97542e-07 Force max component initial, final = 0.0746806 4.39571e-07 Final line search alpha, max atom move = 1 4.39571e-07 Iterations, force evaluations = 854 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3199 | 4.3199 | 4.3199 | 0.0 | 83.40 Neigh | 0.069927 | 0.069927 | 0.069927 | 0.0 | 1.35 Comm | 0.2514 | 0.2514 | 0.2514 | 0.0 | 4.85 Output | 0.020684 | 0.020684 | 0.020684 | 0.0 | 0.40 Modify | 0.001662 | 0.001662 | 0.001662 | 0.0 | 0.03 Other | | 0.516 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587425 -10.711896 -10.711896 -9.4087398 3.4436834 -0.29976558 -31.370137 -10.711896 0 587500 -10.712438 -10.712438 -0.35593951 0.0079388234 0.41274475 -1.4885021 -10.712438 0 587600 -10.71245 -10.71245 0.22826946 0.37941886 -0.098650477 0.40404001 -10.71245 0 587700 -10.712451 -10.712451 0.027590261 0.13268566 -0.09307416 0.043159286 -10.712451 0 587800 -10.712451 -10.712451 0.062624923 0.053444111 -0.050043295 0.18447395 -10.712451 0 587900 -10.712451 -10.712451 -0.020069893 -0.014941344 -0.02363385 -0.021634486 -10.712451 0 588000 -10.712451 -10.712451 0.0071980847 0.012134263 0.0073684363 0.0020915547 -10.712451 0 588100 -10.712451 -10.712451 -0.0027876183 -0.0050248571 -0.025140538 0.02180254 -10.712451 0 588200 -10.712451 -10.712451 -0.0003097805 -0.0002870548 -0.00053281439 -0.00010947232 -10.712451 0 588300 -10.712451 -10.712451 -7.380459e-05 -0.0001466675 -1.9928121e-05 -5.4818148e-05 -10.712451 0 588400 -10.712451 -10.712451 -5.1927657e-06 -2.9004996e-06 -2.9556074e-06 -9.7221901e-06 -10.712451 0 588481 -10.712451 -10.712451 4.0254048e-08 1.6137374e-07 -3.7150495e-07 3.3089335e-07 -10.712451 0 Loop time of 6.49174 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7118961667 -10.7124509222 -10.7124509222 Force two-norm initial, final = 0.0849027 1.67726e-09 Force max component initial, final = 0.0826111 9.77936e-10 Final line search alpha, max atom move = 0.5 4.88968e-10 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6364 | 5.6364 | 5.6364 | 0.0 | 86.82 Neigh | 0.094968 | 0.094968 | 0.094968 | 0.0 | 1.46 Comm | 0.13304 | 0.13304 | 0.13304 | 0.0 | 2.05 Output | 0.020754 | 0.020754 | 0.020754 | 0.0 | 0.32 Modify | 0.018381 | 0.018381 | 0.018381 | 0.0 | 0.28 Other | | 0.5882 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 40 Dangerous builds = 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 : 588481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588481 -10.719334 -10.719334 -10.499444 2.4948695 -0.43554022 -33.557661 -10.719334 0 588500 -10.719894 -10.719894 0.95649354 0.44022111 0.49280057 1.9364589 -10.719894 0 588600 -10.719959 -10.719959 -1.0653521 0.64751786 -1.4436166 -2.3999575 -10.719959 0 588700 -10.719972 -10.719972 0.0040179859 -0.12224307 0.41758396 -0.28328693 -10.719972 0 588800 -10.719975 -10.719975 0.18993502 0.0055258096 0.40734278 0.15693646 -10.719975 0 588900 -10.719977 -10.719977 -0.077810526 -0.1149952 -0.049252104 -0.069184275 -10.719977 0 589000 -10.719977 -10.719977 0.004661204 0.016844438 -0.027504858 0.024644033 -10.719977 0 589100 -10.719977 -10.719977 0.014571979 -0.0025106904 0.050162116 -0.003935487 -10.719977 0 589200 -10.719977 -10.719977 -0.0046170983 -0.018815974 0.008016972 -0.0030522927 -10.719977 0 589300 -10.719977 -10.719977 -0.00045876205 -0.00023193468 -0.000988101 -0.00015625048 -10.719977 0 589340 -10.719977 -10.719977 -0.00012752152 -0.00058152228 2.659561e-05 0.00017236211 -10.719977 0 Loop time of 5.2873 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7193339693 -10.7199774722 -10.7199774722 Force two-norm initial, final = 0.0905539 1.75983e-06 Force max component initial, final = 0.0883301 1.52971e-06 Final line search alpha, max atom move = 1 1.52971e-06 Iterations, force evaluations = 859 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2468 | 4.2468 | 4.2468 | 0.0 | 80.32 Neigh | 0.12152 | 0.12152 | 0.12152 | 0.0 | 2.30 Comm | 0.27687 | 0.27687 | 0.27687 | 0.0 | 5.24 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.01 Modify | 0.001657 | 0.001657 | 0.001657 | 0.0 | 0.03 Other | | 0.6402 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589340 -10.727134 -10.727134 -10.899956 1.7983546 -0.17814916 -34.320073 -10.727134 0 589400 -10.727777 -10.727777 -0.046272568 1.1583867 -0.52651181 -0.7706926 -10.727777 0 589500 -10.727794 -10.727794 0.15144197 0.77089911 -0.40230309 0.085729901 -10.727794 0 589600 -10.727801 -10.727801 -0.7187934 -1.2019157 -0.40731804 -0.54714648 -10.727801 0 589700 -10.727808 -10.727808 -0.0074501056 0.10047786 -0.095509882 -0.027318296 -10.727808 0 589800 -10.727808 -10.727808 0.021828607 0.031603396 0.018341422 0.015541004 -10.727808 0 589885 -10.727808 -10.727808 -0.00054674918 -0.00026982738 -0.000763218 -0.00060720215 -10.727808 0 Loop time of 3.4672 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7271340743 -10.7278078359 -10.7278078359 Force two-norm initial, final = 0.0924626 3.21329e-06 Force max component initial, final = 0.0902916 2.00706e-06 Final line search alpha, max atom move = 1 2.00706e-06 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8392 | 2.8392 | 2.8392 | 0.0 | 81.89 Neigh | 0.15778 | 0.15778 | 0.15778 | 0.0 | 4.55 Comm | 0.062768 | 0.062768 | 0.062768 | 0.0 | 1.81 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.021482 | 0.021482 | 0.021482 | 0.0 | 0.62 Other | | 0.3858 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 51 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589885 -10.734778 -10.734778 -10.423187 0.73913086 0.50379382 -32.512486 -10.734778 0 589900 -10.735269 -10.735269 2.4827303 1.4071535 -0.34199252 6.3830298 -10.735269 0 590000 -10.73538 -10.73538 0.085711937 -0.15144873 0.43865754 -0.030073001 -10.73538 0 590100 -10.735383 -10.735383 0.022429884 -0.14096807 0.25268023 -0.044422502 -10.735383 0 590200 -10.735385 -10.735385 -0.056477547 0.021433451 -0.33908224 0.14821614 -10.735385 0 590300 -10.735386 -10.735386 0.018535984 0.012212534 0.0065205621 0.036874855 -10.735386 0 590400 -10.735386 -10.735386 0.023989562 0.0079062696 0.026574513 0.037487902 -10.735386 0 590500 -10.735386 -10.735386 0.0012638912 -0.001029325 0.0019189335 0.0029020653 -10.735386 0 590600 -10.735386 -10.735386 -6.0007706e-05 -6.2178402e-05 -9.0548783e-05 -2.7295933e-05 -10.735386 0 590638 -10.735386 -10.735386 -0.00017850294 -0.00029180366 -0.0003238455 8.0140352e-05 -10.735386 0 Loop time of 4.64085 on 1 procs for 753 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7347779011 -10.7353860685 -10.7353860685 Force two-norm initial, final = 0.0875201 1.44656e-06 Force max component initial, final = 0.0854935 8.51222e-07 Final line search alpha, max atom move = 1 8.51222e-07 Iterations, force evaluations = 753 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.025 | 4.025 | 4.025 | 0.0 | 86.73 Neigh | 0.14165 | 0.14165 | 0.14165 | 0.0 | 3.05 Comm | 0.14628 | 0.14628 | 0.14628 | 0.0 | 3.15 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0014412 | 0.0014412 | 0.0014412 | 0.0 | 0.03 Other | | 0.3262 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590638 -10.7415 -10.7415 -8.8244446 -0.69702136 1.6804072 -27.45672 -10.7415 0 590700 -10.741927 -10.741927 0.56331256 -1.0459968 3.4394827 -0.70354823 -10.741927 0 590800 -10.741939 -10.741939 -0.034853903 -0.077375186 -0.022599621 -0.0045869031 -10.741939 0 590900 -10.741939 -10.741939 -0.016863714 -0.01984245 -0.03431432 0.003565628 -10.741939 0 591000 -10.741939 -10.741939 -0.014917262 -0.0039862734 -0.030637652 -0.010127861 -10.741939 0 591100 -10.741939 -10.741939 3.0265713e-05 -2.6614222e-05 0.0001392694 -2.1858037e-05 -10.741939 0 591200 -10.741939 -10.741939 2.0500045e-06 0.00013982685 -0.00017077944 3.7102605e-05 -10.741939 0 591300 -10.741939 -10.741939 -5.6878966e-07 -9.6074019e-07 -9.5463115e-08 -6.5016569e-07 -10.741939 0 591384 -10.741939 -10.741939 6.2032651e-08 2.1479858e-07 -3.6260107e-07 3.3390044e-07 -10.741939 0 Loop time of 4.55552 on 1 procs for 746 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7415001188 -10.7419391153 -10.7419391153 Force two-norm initial, final = 0.0740857 1.42178e-09 Force max component initial, final = 0.0721665 9.52705e-10 Final line search alpha, max atom move = 1 9.52705e-10 Iterations, force evaluations = 746 1487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.922 | 3.922 | 3.922 | 0.0 | 86.09 Neigh | 0.066904 | 0.066904 | 0.066904 | 0.0 | 1.47 Comm | 0.12525 | 0.12525 | 0.12525 | 0.0 | 2.75 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0014586 | 0.0014586 | 0.0014586 | 0.0 | 0.03 Other | | 0.4397 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591384 -10.746415 -10.746415 -6.4054972 -2.5653837 2.9885118 -19.63962 -10.746415 0 591400 -10.7466 -10.7466 0.27881694 0.20798862 1.5837321 -0.95526991 -10.7466 0 591500 -10.746633 -10.746633 1.3677543 0.96863837 0.800452 2.3341725 -10.746633 0 591600 -10.746639 -10.746639 -0.19543762 0.036878134 0.056887374 -0.68007836 -10.746639 0 591700 -10.74664 -10.74664 -0.044472502 0.029442674 -0.22191146 0.059051279 -10.74664 0 591800 -10.74664 -10.74664 -0.069976764 -0.025547774 0.019900231 -0.20428275 -10.74664 0 591900 -10.746641 -10.746641 -0.0043206507 0.01005796 0.0031701157 -0.026190028 -10.746641 0 592000 -10.746641 -10.746641 0.0025138094 0.006112877 0.0088500362 -0.0074214851 -10.746641 0 592100 -10.746641 -10.746641 7.2865161e-05 0.0018685149 -0.0023384495 0.00068853007 -10.746641 0 592200 -10.746641 -10.746641 -0.00021886194 -0.00028689623 -0.00013764879 -0.00023204082 -10.746641 0 592300 -10.746641 -10.746641 -0.00017446475 -0.00028058363 -8.2883619e-05 -0.00015992701 -10.746641 0 592305 -10.746641 -10.746641 4.4904387e-06 8.005476e-05 -0.0001191145 5.2531054e-05 -10.746641 0 Loop time of 5.59394 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7464148686 -10.7466405846 -10.7466405846 Force two-norm initial, final = 0.0539147 4.23536e-07 Force max component initial, final = 0.0516016 3.12869e-07 Final line search alpha, max atom move = 1 3.12869e-07 Iterations, force evaluations = 921 1839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6618 | 4.6618 | 4.6618 | 0.0 | 83.34 Neigh | 0.086257 | 0.086257 | 0.086257 | 0.0 | 1.54 Comm | 0.17221 | 0.17221 | 0.17221 | 0.0 | 3.08 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.01 Modify | 0.001816 | 0.001816 | 0.001816 | 0.0 | 0.03 Other | | 0.6715 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 592305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592305 -10.748823 -10.748823 -3.1619617 -4.5212315 4.4253306 -9.3899842 -10.748823 0 592400 -10.74888 -10.74888 0.0073861424 0.0044824287 -0.0042491867 0.021925185 -10.74888 0 592500 -10.74888 -10.74888 0.0027514544 0.0086357839 0.010943494 -0.011324915 -10.74888 0 592600 -10.74888 -10.74888 -0.011468943 -0.0067393978 -0.014940761 -0.012726671 -10.74888 0 592700 -10.74888 -10.74888 -0.00037602835 -7.7299907e-05 -0.00046134027 -0.00058944488 -10.74888 0 592799 -10.74888 -10.74888 1.056861e-05 2.0837275e-05 2.3490832e-05 -1.2622276e-05 -10.74888 0 Loop time of 2.99181 on 1 procs for 494 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7488233119 -10.7488796855 -10.7488796855 Force two-norm initial, final = 0.0303224 1.48626e-07 Force max component initial, final = 0.0246653 6.16911e-08 Final line search alpha, max atom move = 1 6.16911e-08 Iterations, force evaluations = 494 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5359 | 2.5359 | 2.5359 | 0.0 | 84.76 Neigh | 0.024684 | 0.024684 | 0.024684 | 0.0 | 0.83 Comm | 0.11981 | 0.11981 | 0.11981 | 0.0 | 4.00 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.03 Other | | 0.3103 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 592799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592799 -10.748505 -10.748505 0.39616459 -6.1988657 5.7112034 1.6761561 -10.748505 0 592800 -10.748507 -10.748507 -0.56097793 -0.20288316 -0.56690875 -0.91314188 -10.748507 0 592900 -10.748514 -10.748514 0.30258827 0.26299552 0.39530923 0.24946006 -10.748514 0 593000 -10.748514 -10.748514 -0.00046978141 -0.0003794279 -0.00035093823 -0.00067897812 -10.748514 0 593100 -10.748514 -10.748514 0.00056693396 0.00014516332 -0.00023809379 0.0017937324 -10.748514 0 593159 -10.748514 -10.748514 6.1680248e-09 9.3045547e-06 -5.092376e-06 -4.1936746e-06 -10.748514 0 Loop time of 2.15502 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7485047789 -10.7485137581 -10.7485137581 Force two-norm initial, final = 0.0226661 3.85437e-08 Force max component initial, final = 0.0162811 2.44424e-08 Final line search alpha, max atom move = 0.5 1.22212e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8508 | 1.8508 | 1.8508 | 0.0 | 85.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069589 | 0.069589 | 0.069589 | 0.0 | 3.23 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.03 Other | | 0.2339 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593159 -10.745848 -10.745848 3.5955394 -7.283496 6.5618004 11.508314 -10.745848 0 593200 -10.745923 -10.745923 -0.61694129 -0.27328399 0.80235698 -2.3798968 -10.745923 0 593300 -10.745926 -10.745926 -0.018402681 0.011142927 -0.037405215 -0.028945756 -10.745926 0 593400 -10.745927 -10.745927 -0.039010411 -0.069956778 -0.10997475 0.062900293 -10.745927 0 593500 -10.745927 -10.745927 -0.020108006 -0.020915696 -0.0080822845 -0.031326038 -10.745927 0 593600 -10.745927 -10.745927 0.012502225 0.0076498755 0.014666708 0.015190092 -10.745927 0 593700 -10.745927 -10.745927 0.0017394325 0.0033461487 0.00041064179 0.0014615071 -10.745927 0 593800 -10.745927 -10.745927 8.035428e-05 1.0573958e-05 0.00014174388 8.8745003e-05 -10.745927 0 593885 -10.745927 -10.745927 -6.4563667e-07 -5.5247803e-07 -6.9198637e-07 -6.9244561e-07 -10.745927 0 Loop time of 4.32569 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7458480812 -10.7459266053 -10.7459266053 Force two-norm initial, final = 0.0403163 1.30567e-08 Force max component initial, final = 0.0302266 2.46064e-09 Final line search alpha, max atom move = 0.5 1.23032e-09 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7372 | 3.7372 | 3.7372 | 0.0 | 86.39 Neigh | 0.002146 | 0.002146 | 0.002146 | 0.0 | 0.05 Comm | 0.22541 | 0.22541 | 0.22541 | 0.0 | 5.21 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0014365 | 0.0014365 | 0.0014365 | 0.0 | 0.03 Other | | 0.3593 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 593885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593885 -10.741668 -10.741668 5.7798704 -7.9139699 6.8097764 18.443805 -10.741668 0 593900 -10.741814 -10.741814 0.39718665 -2.9809077 3.8223818 0.35008593 -10.741814 0 594000 -10.741849 -10.741849 0.27090742 0.32111892 -0.011866233 0.50346956 -10.741849 0 594100 -10.741849 -10.741849 0.085960848 0.071901243 0.15474775 0.031233549 -10.741849 0 594200 -10.741849 -10.741849 -0.020190937 0.043671926 -0.010672896 -0.093571841 -10.741849 0 594300 -10.741849 -10.741849 -0.0068792097 -0.0030920509 -0.012876519 -0.0046690589 -10.741849 0 594400 -10.741849 -10.741849 -0.0070715413 -0.012592908 -0.0025209554 -0.0061007603 -10.741849 0 594500 -10.741849 -10.741849 -0.00078992107 -0.0010954984 -0.00037747663 -0.00089678815 -10.741849 0 594600 -10.741849 -10.741849 0.00019047531 3.5220533e-05 0.00055843397 -2.2228586e-05 -10.741849 0 594700 -10.741849 -10.741849 0.00026719435 0.00061056143 0.00010821922 8.2802407e-05 -10.741849 0 594702 -10.741849 -10.741849 -0.00016991599 -0.00052328777 5.2858029e-05 -3.9318232e-05 -10.741849 0 Loop time of 4.93263 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7416676577 -10.7418494157 -10.7418494157 Force two-norm initial, final = 0.0567423 1.44532e-06 Force max component initial, final = 0.0484493 1.3752e-06 Final line search alpha, max atom move = 1 1.3752e-06 Iterations, force evaluations = 817 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0959 | 4.0959 | 4.0959 | 0.0 | 83.04 Neigh | 0.063791 | 0.063791 | 0.063791 | 0.0 | 1.29 Comm | 0.23364 | 0.23364 | 0.23364 | 0.0 | 4.74 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0016408 | 0.0016408 | 0.0016408 | 0.0 | 0.03 Other | | 0.5373 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 594702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594702 -10.736831 -10.736831 6.8527299 -7.8103895 6.6227184 21.745861 -10.736831 0 594800 -10.737075 -10.737075 -0.10430655 -0.30922303 -0.075863886 0.072167279 -10.737075 0 594900 -10.737077 -10.737077 0.034624159 0.033452748 0.050742987 0.019676741 -10.737077 0 595000 -10.737077 -10.737077 0.014098627 0.012280372 0.005575082 0.024440427 -10.737077 0 595100 -10.737077 -10.737077 0.00045843217 0.00038042639 0.00021711665 0.00077775348 -10.737077 0 595200 -10.737077 -10.737077 -0.00034769211 -5.8250119e-05 0.00010207352 -0.0010868997 -10.737077 0 595291 -10.737077 -10.737077 -4.2549128e-06 7.4568533e-07 5.0078962e-07 -1.4011213e-05 -10.737077 0 Loop time of 3.57988 on 1 procs for 589 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.736831071 -10.737077254 -10.737077254 Force two-norm initial, final = 0.0644742 3.71867e-08 Force max component initial, final = 0.0571356 3.68106e-08 Final line search alpha, max atom move = 1 3.68106e-08 Iterations, force evaluations = 589 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9465 | 2.9465 | 2.9465 | 0.0 | 82.31 Neigh | 0.049507 | 0.049507 | 0.049507 | 0.0 | 1.38 Comm | 0.14362 | 0.14362 | 0.14362 | 0.0 | 4.01 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.00 Modify | 0.021442 | 0.021442 | 0.021442 | 0.0 | 0.60 Other | | 0.4186 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 595291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595291 -10.731989 -10.731989 7.179325 -6.8692587 5.9520036 22.45523 -10.731989 0 595300 -10.73218 -10.73218 -0.68556305 10.368997 0.91178561 -13.337471 -10.73218 0 595400 -10.732246 -10.732246 0.062358456 0.0093423391 0.023411686 0.15432134 -10.732246 0 595500 -10.732247 -10.732247 0.0050399262 -0.035928982 0.070553662 -0.019504902 -10.732247 0 595600 -10.732247 -10.732247 0.0013693618 0.0057302456 -0.0025563188 0.00093415862 -10.732247 0 595700 -10.732247 -10.732247 -0.00039829234 -0.00038350642 0.00062718045 -0.001438551 -10.732247 0 595794 -10.732247 -10.732247 -0.00069093853 -0.00023899717 -0.0014620251 -0.00037179331 -10.732247 0 Loop time of 3.0444 on 1 procs for 503 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7319890535 -10.7322469964 -10.7322469964 Force two-norm initial, final = 0.0650392 4.03228e-06 Force max component initial, final = 0.0590144 3.84302e-06 Final line search alpha, max atom move = 1 3.84302e-06 Iterations, force evaluations = 503 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5912 | 2.5912 | 2.5912 | 0.0 | 85.11 Neigh | 0.036981 | 0.036981 | 0.036981 | 0.0 | 1.21 Comm | 0.11206 | 0.11206 | 0.11206 | 0.0 | 3.68 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.021315 | 0.021315 | 0.021315 | 0.0 | 0.70 Other | | 0.2827 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 595794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595794 -10.727601 -10.727601 6.7620807 -6.2417098 5.124276 21.403676 -10.727601 0 595800 -10.727753 -10.727753 -0.69747393 -1.637206 1.506895 -1.9621109 -10.727753 0 595900 -10.727818 -10.727818 0.24127647 1.0072714 0.64690636 -0.93034833 -10.727818 0 596000 -10.727825 -10.727825 -0.15299987 -0.51864492 -0.036923513 0.096568812 -10.727825 0 596100 -10.727826 -10.727826 -0.03849805 0.11440684 0.018060055 -0.24796105 -10.727826 0 596200 -10.727826 -10.727826 -0.007342278 0.034294085 -0.073215804 0.016894884 -10.727826 0 596300 -10.727826 -10.727826 0.026526443 0.068303819 0.035218177 -0.023942667 -10.727826 0 596400 -10.727826 -10.727826 -8.0991787e-05 -0.0039060975 -0.0069121929 0.010575315 -10.727826 0 596500 -10.727826 -10.727826 0.001882097 0.0019878815 0.0018247532 0.0018336562 -10.727826 0 596600 -10.727826 -10.727826 0.0012367563 0.0030827855 0.0020097943 -0.001382311 -10.727826 0 596700 -10.727826 -10.727826 0.0001244825 -0.0024048381 0.0019708981 0.0008073875 -10.727826 0 596800 -10.727826 -10.727826 -0.00089673881 -0.0001453713 -0.0014224131 -0.001122432 -10.727826 0 596849 -10.727826 -10.727826 0.00046662985 0.00087480351 0.00063953323 -0.00011444719 -10.727826 0 Loop time of 6.42795 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7276005839 -10.7278264972 -10.7278264972 Force two-norm initial, final = 0.0613802 2.8761e-06 Force max component initial, final = 0.0562662 2.3006e-06 Final line search alpha, max atom move = 1 2.3006e-06 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3847 | 5.3847 | 5.3847 | 0.0 | 83.77 Neigh | 0.047646 | 0.047646 | 0.047646 | 0.0 | 0.74 Comm | 0.36507 | 0.36507 | 0.36507 | 0.0 | 5.68 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.01 Modify | 0.022511 | 0.022511 | 0.022511 | 0.0 | 0.35 Other | | 0.6077 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 596849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596849 -10.723932 -10.723932 5.962546 -4.6399943 4.1713097 18.356322 -10.723932 0 596900 -10.724084 -10.724084 -0.59100317 -0.10628546 -1.3765844 -0.29013967 -10.724084 0 597000 -10.724096 -10.724096 -0.69505698 -0.83331564 -0.56459385 -0.68726145 -10.724096 0 597100 -10.724097 -10.724097 0.044747497 0.1903018 -0.078345621 0.022286309 -10.724097 0 597200 -10.724098 -10.724098 -0.027978457 -0.048209976 0.0019843287 -0.037709724 -10.724098 0 597300 -10.724098 -10.724098 0.001860213 -0.000564372 0.0034467404 0.0026982706 -10.724098 0 597400 -10.724098 -10.724098 -0.00020173192 0.00090035203 -0.00037363533 -0.0011319125 -10.724098 0 597500 -10.724098 -10.724098 -0.00010233366 -0.00024063328 -5.766856e-05 -8.6991451e-06 -10.724098 0 597517 -10.724098 -10.724098 2.3239605e-06 -9.5817514e-05 6.1393063e-05 4.1396332e-05 -10.724098 0 Loop time of 4.08172 on 1 procs for 668 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7239318514 -10.7240980758 -10.7240980758 Force two-norm initial, final = 0.0520409 3.2263e-07 Force max component initial, final = 0.0482681 2.52034e-07 Final line search alpha, max atom move = 1 2.52034e-07 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3775 | 3.3775 | 3.3775 | 0.0 | 82.75 Neigh | 0.030226 | 0.030226 | 0.030226 | 0.0 | 0.74 Comm | 0.14675 | 0.14675 | 0.14675 | 0.0 | 3.60 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 0.03 Other | | 0.5257 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 597517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597517 -10.721118 -10.721118 4.2647775 -3.6414036 2.8640706 13.571665 -10.721118 0 597600 -10.72121 -10.72121 -0.22545282 -0.15482292 -0.55801687 0.036481319 -10.72121 0 597700 -10.721212 -10.721212 -0.21047882 -0.39927255 -0.075782614 -0.15638129 -10.721212 0 597800 -10.721213 -10.721213 -0.10021081 0.033535192 -0.20033245 -0.13383516 -10.721213 0 597900 -10.721214 -10.721214 -0.00047952939 -0.020532384 0.033833416 -0.01473962 -10.721214 0 598000 -10.721214 -10.721214 0.0063280669 0.012313468 0.0038123357 0.0028583971 -10.721214 0 598100 -10.721214 -10.721214 0.003243679 0.0014593831 0.0058412868 0.0024303671 -10.721214 0 598200 -10.721214 -10.721214 0.00037977005 0.00033067921 0.00019587518 0.00061275577 -10.721214 0 598229 -10.721214 -10.721214 -1.0072372e-05 -1.1301249e-05 -1.1644983e-05 -7.2708851e-06 -10.721214 0 Loop time of 4.31374 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.721118395 -10.7212144506 -10.7212144506 Force two-norm initial, final = 0.0385504 2.65767e-07 Force max component initial, final = 0.0356953 5.23215e-08 Final line search alpha, max atom move = 0.5 2.61608e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6384 | 3.6384 | 3.6384 | 0.0 | 84.35 Neigh | 0.024735 | 0.024735 | 0.024735 | 0.0 | 0.57 Comm | 0.15595 | 0.15595 | 0.15595 | 0.0 | 3.62 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0013874 | 0.0013874 | 0.0013874 | 0.0 | 0.03 Other | | 0.493 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598229 -10.719251 -10.719251 3.1805706 -2.1442673 2.2689483 9.4170309 -10.719251 0 598300 -10.719296 -10.719296 -0.41295004 -0.50468251 -0.048369963 -0.68579766 -10.719296 0 598400 -10.719297 -10.719297 0.03985376 0.033189246 0.11198605 -0.025614016 -10.719297 0 598500 -10.719297 -10.719297 0.0090716615 -0.02717787 0.010633761 0.043759093 -10.719297 0 598600 -10.719297 -10.719297 0.002250387 0.013077169 -0.010145921 0.0038199131 -10.719297 0 598700 -10.719297 -10.719297 -0.0033547223 -0.0034481381 -0.0018636529 -0.0047523758 -10.719297 0 598800 -10.719297 -10.719297 4.9525442e-05 2.033211e-05 9.7476535e-05 3.0767679e-05 -10.719297 0 598846 -10.719297 -10.719297 0.00027386897 0.00030654111 0.00016626916 0.00034879664 -10.719297 0 Loop time of 3.70745 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 = -10.7192507171 -10.719297256 -10.719297256 Force two-norm initial, final = 0.0266596 1.29993e-06 Force max component initial, final = 0.0247725 9.17542e-07 Final line search alpha, max atom move = 1 9.17542e-07 Iterations, force evaluations = 617 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1843 | 3.1843 | 3.1843 | 0.0 | 85.89 Neigh | 0.0043378 | 0.0043378 | 0.0043378 | 0.0 | 0.12 Comm | 0.099573 | 0.099573 | 0.099573 | 0.0 | 2.69 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.03 Other | | 0.4178 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598846 -10.718376 -10.718376 1.412015 -1.0703998 0.84189563 4.464549 -10.718376 0 598900 -10.718387 -10.718387 -0.0040960434 -0.0017014817 -0.034184584 0.023597935 -10.718387 0 599000 -10.718387 -10.718387 0.0094860842 0.054724928 0.010822389 -0.037089064 -10.718387 0 599100 -10.718387 -10.718387 -0.011634124 0.011383926 -0.0060798085 -0.04020649 -10.718387 0 599200 -10.718387 -10.718387 5.1684827e-06 -5.1903051e-05 1.2846637e-05 5.4561862e-05 -10.718387 0 599300 -10.718387 -10.718387 0.00028099811 0.00051314492 0.0013952154 -0.001065366 -10.718387 0 599400 -10.718387 -10.718387 -5.7423759e-06 -2.3756446e-06 -3.5754211e-06 -1.1276062e-05 -10.718387 0 599429 -10.718387 -10.718387 -3.730928e-06 -7.2157107e-07 -5.8984547e-06 -4.5727582e-06 -10.718387 0 Loop time of 3.48894 on 1 procs for 583 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7183760065 -10.718387489 -10.718387489 Force two-norm initial, final = 0.0125767 1.97402e-08 Force max component initial, final = 0.0117461 1.55195e-08 Final line search alpha, max atom move = 1 1.55195e-08 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9239 | 2.9239 | 2.9239 | 0.0 | 83.81 Neigh | 0.002171 | 0.002171 | 0.002171 | 0.0 | 0.06 Comm | 0.16781 | 0.16781 | 0.16781 | 0.0 | 4.81 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.03 Other | | 0.3937 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599429 -10.718473 -10.718473 -0.12502216 0.019438885 -0.053877501 -0.34062786 -10.718473 0 599500 -10.718474 -10.718474 -0.018785691 -0.022842406 -0.036810106 0.0032954414 -10.718474 0 599600 -10.718474 -10.718474 -0.00040759357 -0.0009300461 8.9456051e-05 -0.00038219065 -10.718474 0 599700 -10.718474 -10.718474 -2.5051931e-05 0.00015226038 0.00010511437 -0.00033253054 -10.718474 0 599789 -10.718474 -10.718474 1.8995829e-07 5.592757e-07 -3.2379132e-07 3.3439049e-07 -10.718474 0 Loop time of 2.14994 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7184734605 -10.7184744348 -10.7184744348 Force two-norm initial, final = 0.00119317 3.69643e-09 Force max component initial, final = 0.000896238 1.47152e-09 Final line search alpha, max atom move = 0.5 7.35761e-10 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.906 | 1.906 | 1.906 | 0.0 | 88.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069867 | 0.069867 | 0.069867 | 0.0 | 3.25 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.03 Other | | 0.1734 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599789 -10.719541 -10.719541 -1.6259966 1.1363463 -0.97786087 -5.0364752 -10.719541 0 599800 -10.719551 -10.719551 2.971172 2.1630747 3.0061297 3.7443115 -10.719551 0 599900 -10.719555 -10.719555 -0.057885832 -0.10633087 0.063874907 -0.13120153 -10.719555 0 600000 -10.719555 -10.719555 -0.00049312801 0.014212384 -0.040469188 0.02477742 -10.719555 0 600100 -10.719555 -10.719555 0.014655151 0.0031870931 0.044093512 -0.0033151513 -10.719555 0 600200 -10.719555 -10.719555 0.00025695555 0.00037345384 0.00081009171 -0.00041267889 -10.719555 0 600251 -10.719555 -10.719555 0.00023052212 0.00033594715 0.00066573035 -0.00031011115 -10.719555 0 Loop time of 2.75611 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7195407238 -10.7195546012 -10.7195546012 Force two-norm initial, final = 0.0141245 2.23489e-06 Force max component initial, final = 0.0132516 1.75151e-06 Final line search alpha, max atom move = 1 1.75151e-06 Iterations, force evaluations = 462 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1971 | 2.1971 | 2.1971 | 0.0 | 79.72 Neigh | 0.038834 | 0.038834 | 0.038834 | 0.0 | 1.41 Comm | 0.077531 | 0.077531 | 0.077531 | 0.0 | 2.81 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.03 Other | | 0.4415 | | | 16.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 600251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600251 -10.721565 -10.721565 -3.2626146 2.1520397 -2.3296859 -9.6101976 -10.721565 0 600300 -10.721613 -10.721613 -0.61986776 -0.5770625 -1.3028635 0.020322699 -10.721613 0 600400 -10.721615 -10.721615 -0.058881247 -0.0030550223 -0.12933535 -0.044253364 -10.721615 0 600500 -10.721615 -10.721615 -0.034343373 -0.066527417 -0.065890342 0.029387638 -10.721615 0 600600 -10.721615 -10.721615 0.0012652626 -0.00053870929 0.0024826682 0.0018518288 -10.721615 0 600700 -10.721615 -10.721615 0.0015570273 0.0024149991 0.001791964 0.00046411866 -10.721615 0 600800 -10.721615 -10.721615 -1.4311134e-05 -1.5706678e-05 -2.0369005e-05 -6.8577189e-06 -10.721615 0 600900 -10.721615 -10.721615 5.2199053e-07 2.7405872e-07 3.2833679e-07 9.6357607e-07 -10.721615 0 600957 -10.721615 -10.721615 6.8244512e-10 -1.013173e-09 3.0540591e-09 6.4492898e-12 -10.721615 0 Loop time of 4.24368 on 1 procs for 706 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7215653484 -10.7216148106 -10.7216148106 Force two-norm initial, final = 0.0271758 3.72082e-10 Force max component initial, final = 0.0252838 8.74183e-11 Final line search alpha, max atom move = 0.5 4.37091e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6366 | 3.6366 | 3.6366 | 0.0 | 85.69 Neigh | 0.042217 | 0.042217 | 0.042217 | 0.0 | 0.99 Comm | 0.17242 | 0.17242 | 0.17242 | 0.0 | 4.06 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0014048 | 0.0014048 | 0.0014048 | 0.0 | 0.03 Other | | 0.3908 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 600957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600957 -10.724511 -10.724511 -4.3775568 3.305056 -2.8209697 -13.616757 -10.724511 0 601000 -10.724608 -10.724608 -0.24329921 -1.261181 0.45419236 0.077090978 -10.724608 0 601100 -10.724611 -10.724611 0.0090010009 0.037790195 -0.015555281 0.0047680887 -10.724611 0 601200 -10.724612 -10.724612 0.013215187 0.059520957 0.0030422389 -0.022917636 -10.724612 0 601300 -10.724612 -10.724612 0.0010248244 0.0010582172 0.0023395979 -0.00032334198 -10.724612 0 601400 -10.724612 -10.724612 0.00027680594 0.00055491749 0.00053288778 -0.00025738745 -10.724612 0 601413 -10.724612 -10.724612 -0.0018294695 -0.0020308841 -0.0019933771 -0.0014641473 -10.724612 0 Loop time of 2.75841 on 1 procs for 456 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7245113393 -10.7246115807 -10.7246115807 Force two-norm initial, final = 0.0383862 8.43918e-06 Force max component initial, final = 0.0358198 5.34104e-06 Final line search alpha, max atom move = 1 5.34104e-06 Iterations, force evaluations = 456 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3246 | 2.3246 | 2.3246 | 0.0 | 84.27 Neigh | 0.024167 | 0.024167 | 0.024167 | 0.0 | 0.88 Comm | 0.13473 | 0.13473 | 0.13473 | 0.0 | 4.88 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.017227 | 0.017227 | 0.017227 | 0.0 | 0.62 Other | | 0.2575 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601413 -10.728283 -10.728283 -5.4924333 4.3467076 -3.7055351 -17.118472 -10.728283 0 601500 -10.728444 -10.728444 -0.18331029 -0.085637416 -0.5427116 0.078418144 -10.728444 0 601600 -10.728444 -10.728444 -0.011743269 -0.0084313584 -0.029086124 0.0022876759 -10.728444 0 601700 -10.728444 -10.728444 -0.024546964 -0.012039097 -0.080622306 0.019020511 -10.728444 0 601800 -10.728444 -10.728444 -0.0014266514 -0.0020256213 -0.00067958934 -0.0015747436 -10.728444 0 601847 -10.728444 -10.728444 -0.0006551637 -0.0003240552 -0.00095847683 -0.00068295907 -10.728444 0 Loop time of 2.64693 on 1 procs for 434 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7282833137 -10.7284439653 -10.7284439653 Force two-norm initial, final = 0.0484584 3.24544e-06 Force max component initial, final = 0.0450226 2.52038e-06 Final line search alpha, max atom move = 1 2.52038e-06 Iterations, force evaluations = 434 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2041 | 2.2041 | 2.2041 | 0.0 | 83.27 Neigh | 0.027831 | 0.027831 | 0.027831 | 0.0 | 1.05 Comm | 0.10978 | 0.10978 | 0.10978 | 0.0 | 4.15 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.021209 | 0.021209 | 0.021209 | 0.0 | 0.80 Other | | 0.2839 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601847 -10.73273 -10.73273 -6.1194757 5.7560352 -4.5004605 -19.614002 -10.73273 0 601900 -10.732936 -10.732936 -0.10556348 0.56110129 -0.46370189 -0.41408985 -10.732936 0 602000 -10.732941 -10.732941 -0.24097727 -0.031788942 -0.042932235 -0.64821063 -10.732941 0 602100 -10.732942 -10.732942 0.041035346 -0.014255833 -0.19214368 0.32950556 -10.732942 0 602200 -10.732943 -10.732943 0.18544816 1.2521185 -0.60444484 -0.091329203 -10.732943 0 602300 -10.732945 -10.732945 -0.01692581 -0.01020344 -0.0052383206 -0.035335669 -10.732945 0 602400 -10.732945 -10.732945 -0.038311082 0.0091245437 -0.027824714 -0.096233077 -10.732945 0 602500 -10.732945 -10.732945 -0.017126981 -0.02527768 0.0098906222 -0.035993886 -10.732945 0 602600 -10.732945 -10.732945 -0.00075274373 -0.0014189242 -0.0011484013 0.00030909431 -10.732945 0 602700 -10.732945 -10.732945 -5.7734816e-05 8.810142e-06 2.8154368e-05 -0.00021016896 -10.732945 0 602800 -10.732945 -10.732945 3.1932871e-06 3.5490822e-06 3.9323718e-06 2.0984073e-06 -10.732945 0 602900 -10.732945 -10.732945 -4.5412107e-09 -3.4349142e-08 2.7007593e-08 -6.2820831e-09 -10.732945 0 602904 -10.732945 -10.732945 -1.3850862e-10 -7.7405915e-09 -6.1024442e-09 1.342751e-08 -10.732945 0 Loop time of 6.31368 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7327303195 -10.7329446228 -10.7329446228 Force two-norm initial, final = 0.0561796 1.55616e-10 Force max component initial, final = 0.0515738 4.04046e-11 Final line search alpha, max atom move = 0.5 2.02023e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1553 | 5.1553 | 5.1553 | 0.0 | 81.65 Neigh | 0.067674 | 0.067674 | 0.067674 | 0.0 | 1.07 Comm | 0.20894 | 0.20894 | 0.20894 | 0.0 | 3.31 Output | 0.020721 | 0.020721 | 0.020721 | 0.0 | 0.33 Modify | 0.0020759 | 0.0020759 | 0.0020759 | 0.0 | 0.03 Other | | 0.8589 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 602904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602904 -10.73756 -10.73756 -6.7983857 6.000576 -5.4352933 -20.96044 -10.73756 0 603000 -10.737798 -10.737798 -1.1732051 -0.97076097 -1.5508131 -0.9980411 -10.737798 0 603100 -10.737806 -10.737806 -0.061373025 -0.15192493 -0.61976189 0.58756775 -10.737806 0 603200 -10.737808 -10.737808 0.20512447 0.26395453 0.17007374 0.18134514 -10.737808 0 603300 -10.737808 -10.737808 0.05124051 -0.0052657716 0.096091719 0.062895584 -10.737808 0 603400 -10.737808 -10.737808 0.030695423 0.0081258231 0.016867663 0.067092784 -10.737808 0 603500 -10.737808 -10.737808 0.00022702393 0.00087189506 -0.00044957268 0.0002587494 -10.737808 0 603544 -10.737808 -10.737808 6.4352394e-05 4.7557964e-05 6.9037678e-05 7.6461542e-05 -10.737808 0 Loop time of 3.89431 on 1 procs for 640 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7375602322 -10.7378083744 -10.7378083744 Force two-norm initial, final = 0.0603046 3.57363e-07 Force max component initial, final = 0.0550998 2.01011e-07 Final line search alpha, max atom move = 1 2.01011e-07 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3845 | 3.3845 | 3.3845 | 0.0 | 86.91 Neigh | 0.072829 | 0.072829 | 0.072829 | 0.0 | 1.87 Comm | 0.12598 | 0.12598 | 0.12598 | 0.0 | 3.23 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.021699 | 0.021699 | 0.021699 | 0.0 | 0.56 Other | | 0.2891 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603544 -10.74233 -10.74233 -6.4403962 6.8910301 -6.0531675 -20.159051 -10.74233 0 603600 -10.742551 -10.742551 -0.11392346 0.68556973 0.0365065 -1.0638466 -10.742551 0 603700 -10.742558 -10.742558 -0.24993907 0.37034461 -0.34194456 -0.77821727 -10.742558 0 603800 -10.742561 -10.742561 -0.20298163 -0.063341698 -0.44804363 -0.09755955 -10.742561 0 603900 -10.742562 -10.742562 -0.012538637 -0.098173442 -0.13245936 0.19301689 -10.742562 0 604000 -10.742563 -10.742563 0.0028746524 0.0034193506 0.0025667972 0.0026378095 -10.742563 0 604100 -10.742563 -10.742563 7.461109e-05 0.0001548159 -0.00020847675 0.00027749412 -10.742563 0 604200 -10.742563 -10.742563 -1.4727214e-05 -2.8574039e-05 -4.9525543e-05 3.3917939e-05 -10.742563 0 604218 -10.742563 -10.742563 1.4709233e-06 2.1245154e-06 1.3455722e-06 9.4268238e-07 -10.742563 0 Loop time of 4.07848 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7423304955 -10.7425634143 -10.7425634143 Force two-norm initial, final = 0.0593885 9.43315e-09 Force max component initial, final = 0.0529782 5.58069e-09 Final line search alpha, max atom move = 1 5.58069e-09 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2217 | 3.2217 | 3.2217 | 0.0 | 78.99 Neigh | 0.030855 | 0.030855 | 0.030855 | 0.0 | 0.76 Comm | 0.20013 | 0.20013 | 0.20013 | 0.0 | 4.91 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.021703 | 0.021703 | 0.021703 | 0.0 | 0.53 Other | | 0.6039 | | | 14.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604218 -10.74638 -10.74638 -5.2209996 7.3157871 -6.2646583 -16.714128 -10.74638 0 604300 -10.74654 -10.74654 -0.032370049 -0.21797327 0.44505433 -0.32419121 -10.74654 0 604400 -10.746543 -10.746543 0.063215761 0.081225447 0.032961573 0.075460262 -10.746543 0 604500 -10.746543 -10.746543 -0.011467745 -0.033592731 -0.0077443445 0.0069338413 -10.746543 0 604600 -10.746543 -10.746543 0.0069251214 0.0076812426 -0.0072538506 0.020347972 -10.746543 0 604700 -10.746543 -10.746543 0.0047854696 0.0082624069 0.0058041677 0.00028983422 -10.746543 0 604800 -10.746543 -10.746543 9.6062452e-09 5.5047727e-07 -1.0387216e-07 -4.1778638e-07 -10.746543 0 604900 -10.746543 -10.746543 -1.7063943e-06 -1.8073455e-06 -1.2569196e-06 -2.0549177e-06 -10.746543 0 604924 -10.746543 -10.746543 -5.0637806e-11 7.0878802e-09 6.2300808e-10 -7.8628017e-09 -10.746543 0 Loop time of 4.21959 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7463795044 -10.7465425909 -10.7465425909 Force two-norm initial, final = 0.0516409 3.09449e-10 Force max component initial, final = 0.0439136 6.10129e-11 Final line search alpha, max atom move = 0.5 3.05065e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8336 | 3.8336 | 3.8336 | 0.0 | 90.85 Neigh | 0.0042264 | 0.0042264 | 0.0042264 | 0.0 | 0.10 Comm | 0.066193 | 0.066193 | 0.066193 | 0.0 | 1.57 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0014079 | 0.0014079 | 0.0014079 | 0.0 | 0.03 Other | | 0.3139 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 604924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604924 -10.748883 -10.748883 -3.1687871 6.8926341 -6.1831536 -10.215842 -10.748883 0 605000 -10.748948 -10.748948 0.25159707 0.20781244 -0.10945042 0.6564292 -10.748948 0 605100 -10.748949 -10.748949 0.00043379572 0.00048928985 0.003023731 -0.0022116337 -10.748949 0 605200 -10.748949 -10.748949 0.00018320096 0.0001812081 0.00014374349 0.00022465129 -10.748949 0 605279 -10.748949 -10.748949 -1.4549215e-07 -2.1872816e-07 -1.2287672e-07 -9.4871577e-08 -10.748949 0 Loop time of 2.15856 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7488831851 -10.7489485815 -10.7489485815 Force two-norm initial, final = 0.0367507 2.63265e-08 Force max component initial, final = 0.026835 5.95496e-09 Final line search alpha, max atom move = 0.5 2.97748e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8063 | 1.8063 | 1.8063 | 0.0 | 83.68 Neigh | 0.067601 | 0.067601 | 0.067601 | 0.0 | 3.13 Comm | 0.0702 | 0.0702 | 0.0702 | 0.0 | 3.25 Output | 0.020521 | 0.020521 | 0.020521 | 0.0 | 0.95 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.03 Other | | 0.1932 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 605279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605279 -10.749073 -10.749073 -0.052125837 6.0815909 -5.5945408 -0.64342755 -10.749073 0 605300 -10.74908 -10.74908 -0.19308541 -0.18923731 -0.15081815 -0.23920076 -10.74908 0 605400 -10.749081 -10.749081 -0.018041523 -0.066001544 -0.059136253 0.071013229 -10.749081 0 605500 -10.749081 -10.749081 0.0023217394 -0.0054570048 0.011950152 0.00047207099 -10.749081 0 605600 -10.749081 -10.749081 0.0016952552 -0.006756259 0.011335169 0.00050685582 -10.749081 0 605700 -10.749081 -10.749081 0.00082701689 0.0018527926 0.0014946431 -0.00086638502 -10.749081 0 605800 -10.749081 -10.749081 8.7249883e-05 3.961869e-05 -1.2031208e-05 0.00023416217 -10.749081 0 605900 -10.749081 -10.749081 -2.4442306e-06 -2.8515362e-06 -3.2170432e-06 -1.2641123e-06 -10.749081 0 605998 -10.749081 -10.749081 -1.9126618e-09 1.1874527e-09 -1.7073894e-08 1.0148456e-08 -10.749081 0 Loop time of 4.24003 on 1 procs for 719 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7490728726 -10.7490806409 -10.7490806409 Force two-norm initial, final = 0.0218504 8.4567e-10 Force max component initial, final = 0.0159732 1.9958e-10 Final line search alpha, max atom move = 0.5 9.97899e-11 Iterations, force evaluations = 719 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7158 | 3.7158 | 3.7158 | 0.0 | 87.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086504 | 0.086504 | 0.086504 | 0.0 | 2.04 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.021801 | 0.021801 | 0.021801 | 0.0 | 0.51 Other | | 0.4157 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605998 -10.746527 -10.746527 3.6519662 4.6142008 -4.5359636 10.877661 -10.746527 0 606000 -10.746532 -10.746532 0.16003557 0.52849356 1.0793294 -1.1277163 -10.746532 0 606100 -10.746596 -10.746596 0.030200781 0.052583192 0.011157261 0.026861891 -10.746596 0 606200 -10.746596 -10.746596 0.055570309 0.074656882 -0.067014053 0.1590681 -10.746596 0 606300 -10.746596 -10.746596 0.0073231283 -0.0046528179 0.010076114 0.016546089 -10.746596 0 606400 -10.746596 -10.746596 -0.0044085344 -0.0069616467 -0.0063538544 8.9897796e-05 -10.746596 0 606500 -10.746596 -10.746596 0.0031552084 0.00088813429 0.0007978263 0.0077796646 -10.746596 0 606559 -10.746596 -10.746596 -0.00021462474 0.00017694995 0.00010095368 -0.00092177786 -10.746596 0 Loop time of 3.34648 on 1 procs for 561 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7465272231 -10.7465963046 -10.7465963046 Force two-norm initial, final = 0.0339245 2.70787e-06 Force max component initial, final = 0.02857 2.42093e-06 Final line search alpha, max atom move = 1 2.42093e-06 Iterations, force evaluations = 561 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1786 | 3.1786 | 3.1786 | 0.0 | 94.98 Neigh | 0.0041499 | 0.0041499 | 0.0041499 | 0.0 | 0.12 Comm | 0.060928 | 0.060928 | 0.060928 | 0.0 | 1.82 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.03 Other | | 0.1015 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 606559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606559 -10.741424 -10.741424 7.2834121 2.6858338 -3.1975329 22.361935 -10.741424 0 606600 -10.74167 -10.74167 0.36050519 -0.14768743 0.99608411 0.23311888 -10.74167 0 606700 -10.741678 -10.741678 -0.57352035 -0.61915291 -1.0232727 -0.078135441 -10.741678 0 606800 -10.74168 -10.74168 -0.034528315 0.12142896 -0.5688495 0.34383559 -10.74168 0 606900 -10.741682 -10.741682 0.045142935 -0.023075738 0.22267795 -0.064173405 -10.741682 0 607000 -10.741684 -10.741684 -0.015524239 -0.022648705 -0.0081503075 -0.015773705 -10.741684 0 607100 -10.741684 -10.741684 0.00041010647 -0.00023161364 0.0021161874 -0.0006542544 -10.741684 0 607200 -10.741684 -10.741684 0.0011956838 -0.00036569768 0.0019080454 0.0020447037 -10.741684 0 607300 -10.741684 -10.741684 5.7610313e-05 4.8849552e-05 5.6669002e-05 6.7312384e-05 -10.741684 0 607334 -10.741684 -10.741684 -1.0426255e-06 -2.0092948e-06 -2.6807281e-06 1.5621465e-06 -10.741684 0 Loop time of 4.60456 on 1 procs for 775 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7414242213 -10.7416840424 -10.7416840424 Force two-norm initial, final = 0.0612351 1.32793e-08 Force max component initial, final = 0.0587407 7.04398e-09 Final line search alpha, max atom move = 0.5 3.52199e-09 Iterations, force evaluations = 775 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0292 | 4.0292 | 4.0292 | 0.0 | 87.50 Neigh | 0.067402 | 0.067402 | 0.067402 | 0.0 | 1.46 Comm | 0.084718 | 0.084718 | 0.084718 | 0.0 | 1.84 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0015063 | 0.0015063 | 0.0015063 | 0.0 | 0.03 Other | | 0.4215 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607334 -10.734487 -10.734487 10.168168 0.65742806 -1.8571119 31.704187 -10.734487 0 607400 -10.734967 -10.734967 0.37983439 1.1921736 -1.2500368 1.1973664 -10.734967 0 607500 -10.734984 -10.734984 -0.014388769 0.012436653 -0.038829856 -0.016773105 -10.734984 0 607600 -10.734985 -10.734985 -0.013157195 -0.029741849 -0.034849351 0.025119615 -10.734985 0 607700 -10.734985 -10.734985 -0.00024085097 -0.00056708956 -0.00046013745 0.00030467411 -10.734985 0 607800 -10.734985 -10.734985 -0.00050428511 -0.00093525136 -0.00093505923 0.00035745526 -10.734985 0 607900 -10.734985 -10.734985 -0.00014416369 -0.0001274319 -0.00011484281 -0.00019021637 -10.734985 0 607940 -10.734985 -10.734985 4.7867693e-05 8.1933776e-05 8.0426719e-05 -1.8757415e-05 -10.734985 0 Loop time of 3.66699 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7344866975 -10.7349846025 -10.7349846025 Force two-norm initial, final = 0.0855297 3.09585e-07 Force max component initial, final = 0.0833027 2.15383e-07 Final line search alpha, max atom move = 1 2.15383e-07 Iterations, force evaluations = 606 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9146 | 2.9146 | 2.9146 | 0.0 | 79.48 Neigh | 0.091159 | 0.091159 | 0.091159 | 0.0 | 2.49 Comm | 0.1976 | 0.1976 | 0.1976 | 0.0 | 5.39 Output | 0.01649 | 0.01649 | 0.01649 | 0.0 | 0.45 Modify | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 0.03 Other | | 0.446 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 607940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607940 -10.726644 -10.726644 11.921504 -1.1025561 -0.74232854 37.609397 -10.726644 0 608000 -10.727316 -10.727316 0.15103565 0.14681147 0.22264781 0.083647681 -10.727316 0 608100 -10.727322 -10.727322 0.32087651 0.18567944 0.62147325 0.15547683 -10.727322 0 608200 -10.727322 -10.727322 0.0030903048 0.064890824 -0.096425645 0.040805735 -10.727322 0 608300 -10.727322 -10.727322 -0.014059885 -0.022667241 -0.014497676 -0.0050147394 -10.727322 0 608400 -10.727322 -10.727322 -0.00058618596 -0.00090627497 -0.0015250745 0.00067279154 -10.727322 0 608500 -10.727322 -10.727322 -0.00061079267 -0.000467657 -0.0012784427 -8.6278338e-05 -10.727322 0 608600 -10.727322 -10.727322 -1.5590306e-05 2.1467447e-05 -6.1336376e-05 -6.9019878e-06 -10.727322 0 608647 -10.727322 -10.727322 -2.6613235e-08 -4.1478078e-08 -2.6464108e-08 -1.1897518e-08 -10.727322 0 Loop time of 4.27132 on 1 procs for 707 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.726644175 -10.7273224023 -10.7273224023 Force two-norm initial, final = 0.101307 4.21164e-09 Force max component initial, final = 0.0988553 8.33677e-10 Final line search alpha, max atom move = 0.5 4.16838e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4302 | 3.4302 | 3.4302 | 0.0 | 80.31 Neigh | 0.067503 | 0.067503 | 0.067503 | 0.0 | 1.58 Comm | 0.22991 | 0.22991 | 0.22991 | 0.0 | 5.38 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0013599 | 0.0013599 | 0.0013599 | 0.0 | 0.03 Other | | 0.5421 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 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 : 608647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608647 -10.7187 -10.7187 12.532716 -2.3702586 0.048660315 39.919745 -10.7187 0 608700 -10.719382 -10.719382 1.6931995 1.4553479 0.11845975 3.5057907 -10.719382 0 608800 -10.719446 -10.719446 0.1717975 -0.51208725 0.76688513 0.26059463 -10.719446 0 608900 -10.719448 -10.719448 0.069838202 -0.052372033 0.010149196 0.25173744 -10.719448 0 609000 -10.719448 -10.719448 -0.039579301 0.048569563 -0.062775928 -0.10453154 -10.719448 0 609100 -10.719448 -10.719448 -0.0015244266 -0.0032635415 -0.0057836226 0.0044738843 -10.719448 0 609200 -10.719448 -10.719448 0.00021906433 0.00067007635 0.0007832627 -0.00079614606 -10.719448 0 609300 -10.719448 -10.719448 -1.6505323e-05 -2.9363504e-05 -1.3717401e-05 -6.4350648e-06 -10.719448 0 609400 -10.719448 -10.719448 7.8279187e-08 1.4276433e-07 5.1234514e-07 -4.202719e-07 -10.719448 0 609500 -10.719448 -10.719448 5.3689655e-09 3.3494894e-09 9.3348827e-09 3.4225243e-09 -10.719448 0 609543 -10.719448 -10.719448 5.6923739e-11 -1.5368147e-11 -1.5667603e-10 3.4281539e-10 -10.719448 0 Loop time of 5.42653 on 1 procs for 896 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7187002407 -10.7194480319 -10.7194480319 Force two-norm initial, final = 0.107624 1.79641e-12 Force max component initial, final = 0.104975 9.01417e-13 Final line search alpha, max atom move = 1 9.01417e-13 Iterations, force evaluations = 896 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4682 | 4.4682 | 4.4682 | 0.0 | 82.34 Neigh | 0.05066 | 0.05066 | 0.05066 | 0.0 | 0.93 Comm | 0.094052 | 0.094052 | 0.094052 | 0.0 | 1.73 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.022125 | 0.022125 | 0.022125 | 0.0 | 0.41 Other | | 0.7912 | | | 14.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 609543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609543 -10.711198 -10.711198 12.1281 -3.1797772 0.35713463 39.206942 -10.711198 0 609600 -10.711863 -10.711863 0.59663278 2.603186 3.0382554 -3.851543 -10.711863 0 609700 -10.711911 -10.711911 0.061587497 -0.062187253 0.2149879 0.031961842 -10.711911 0 609800 -10.711912 -10.711912 0.069522979 -0.0067014406 0.16751398 0.047756394 -10.711912 0 609900 -10.711912 -10.711912 -0.0018840702 -0.0084428888 -0.0026893067 0.005479985 -10.711912 0 610000 -10.711912 -10.711912 -0.00017354721 -0.00036943401 -0.00038507785 0.00023387024 -10.711912 0 610100 -10.711912 -10.711912 0.00012704125 0.0001509429 0.00013960672 9.0574123e-05 -10.711912 0 610155 -10.711912 -10.711912 -0.00023215828 -0.00027832008 -0.00033451978 -8.3634971e-05 -10.711912 0 Loop time of 3.77597 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 = -10.7111979545 -10.7119121099 -10.7119121099 Force two-norm initial, final = 0.105844 1.17073e-06 Force max component initial, final = 0.103152 8.8049e-07 Final line search alpha, max atom move = 1 8.8049e-07 Iterations, force evaluations = 612 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9035 | 2.9035 | 2.9035 | 0.0 | 76.89 Neigh | 0.10793 | 0.10793 | 0.10793 | 0.0 | 2.86 Comm | 0.14166 | 0.14166 | 0.14166 | 0.0 | 3.75 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 0.03 Other | | 0.6215 | | | 16.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 34 Dangerous builds = 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 : 610155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610155 -10.709781 -10.709781 3.0281987 0.48994752 -1.7693644 10.364013 -10.709781 0 610200 -10.709832 -10.709832 -0.11369549 -0.094469199 -0.11209228 -0.13452498 -10.709832 0 610300 -10.709834 -10.709834 -0.025529558 -0.018592614 -0.027764733 -0.030231327 -10.709834 0 610400 -10.709835 -10.709835 -0.020197904 -0.035507818 -0.01938692 -0.0056989746 -10.709835 0 610500 -10.709835 -10.709835 -0.023065027 -0.013299765 -0.044535246 -0.011360071 -10.709835 0 610600 -10.709835 -10.709835 -0.001558239 -0.0014420457 -0.0023693007 -0.00086337046 -10.709835 0 610700 -10.709835 -10.709835 -0.00085388339 -0.00051039186 -0.001206458 -0.00084480034 -10.709835 0 610800 -10.709835 -10.709835 -3.9117562e-05 -1.3009981e-05 -5.2646174e-05 -5.1696532e-05 -10.709835 0 610866 -10.709835 -10.709835 3.7045072e-09 -5.6715927e-07 4.638342e-06 -4.0600692e-06 -10.709835 0 Loop time of 4.26624 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7097810062 -10.7098346543 -10.7098346543 Force two-norm initial, final = 0.0283097 2.91518e-08 Force max component initial, final = 0.0272811 1.22114e-08 Final line search alpha, max atom move = 0.5 6.10571e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5705 | 3.5705 | 3.5705 | 0.0 | 83.69 Neigh | 0.020518 | 0.020518 | 0.020518 | 0.0 | 0.48 Comm | 0.10705 | 0.10705 | 0.10705 | 0.0 | 2.51 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0013795 | 0.0013795 | 0.0013795 | 0.0 | 0.03 Other | | 0.5666 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610866 -10.702322 -10.702322 11.445533 -3.5398377 0.49091931 37.385518 -10.702322 0 610900 -10.702919 -10.702919 -2.3661548 -7.6628958 -2.1625027 2.7269342 -10.702919 0 611000 -10.702956 -10.702956 -0.1779809 -0.22741916 -0.249301 -0.057222556 -10.702956 0 611100 -10.702957 -10.702957 -0.24737994 -0.23828152 -0.2630983 -0.24076001 -10.702957 0 611200 -10.702958 -10.702958 -0.066585714 0.011496138 0.0048762945 -0.21612957 -10.702958 0 611300 -10.702959 -10.702959 0.040602517 0.08751738 0.022396458 0.011893712 -10.702959 0 611400 -10.702959 -10.702959 0.0013341929 0.0087141206 -0.016376881 0.011665339 -10.702959 0 611500 -10.702959 -10.702959 -0.0023419398 0.0019825375 -0.0037468389 -0.005261518 -10.702959 0 611600 -10.702959 -10.702959 0.00034405317 0.00032181971 0.00011352655 0.00059681326 -10.702959 0 611700 -10.702959 -10.702959 -5.4463683e-05 -7.2171833e-05 5.7154361e-05 -0.00014837358 -10.702959 0 611719 -10.702959 -10.702959 -0.00021738468 -0.00034400958 2.0613501e-05 -0.00032875797 -10.702959 0 Loop time of 5.14277 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7023222386 -10.7029589016 -10.7029589016 Force two-norm initial, final = 0.101002 1.25862e-06 Force max component initial, final = 0.098423 9.06202e-07 Final line search alpha, max atom move = 1 9.06202e-07 Iterations, force evaluations = 853 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4879 | 4.4879 | 4.4879 | 0.0 | 87.27 Neigh | 0.072884 | 0.072884 | 0.072884 | 0.0 | 1.42 Comm | 0.1084 | 0.1084 | 0.1084 | 0.0 | 2.11 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.01 Modify | 0.0016403 | 0.0016403 | 0.0016403 | 0.0 | 0.03 Other | | 0.4717 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 22 Dangerous builds = 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 : 611719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611719 -10.696526 -10.696526 10.212848 -3.0238559 0.6058237 33.056576 -10.696526 0 611800 -10.697013 -10.697013 0.43078356 1.064493 -0.27615296 0.50401061 -10.697013 0 611900 -10.697021 -10.697021 -0.15317807 -0.067771379 0.26120777 -0.65297059 -10.697021 0 612000 -10.697023 -10.697023 -0.12341986 -0.21477735 -0.46977645 0.31429422 -10.697023 0 612100 -10.697026 -10.697026 -0.219758 0.0096124803 -0.09567652 -0.57320995 -10.697026 0 612200 -10.697026 -10.697026 -0.0026543365 -0.00062999671 -0.0081338601 0.00080084724 -10.697026 0 612300 -10.697026 -10.697026 0.0045413596 0.0060251865 0.0035033331 0.0040955593 -10.697026 0 612400 -10.697026 -10.697026 -0.00080091717 0.0023282562 -0.0034855463 -0.0012454614 -10.697026 0 612444 -10.697026 -10.697026 -0.00046310568 -0.00046435631 -0.00044789122 -0.00047706951 -10.697026 0 Loop time of 4.36198 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6965262836 -10.6970263065 -10.6970263065 Force two-norm initial, final = 0.0892842 2.15437e-06 Force max component initial, final = 0.0870698 1.25657e-06 Final line search alpha, max atom move = 1 1.25657e-06 Iterations, force evaluations = 725 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6367 | 3.6367 | 3.6367 | 0.0 | 83.37 Neigh | 0.067675 | 0.067675 | 0.067675 | 0.0 | 1.55 Comm | 0.08366 | 0.08366 | 0.08366 | 0.0 | 1.92 Output | 0.020691 | 0.020691 | 0.020691 | 0.0 | 0.47 Modify | 0.0014238 | 0.0014238 | 0.0014238 | 0.0 | 0.03 Other | | 0.5518 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 612444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612444 -10.691711 -10.691711 8.4382324 -2.9314855 0.58038686 27.665796 -10.691711 0 612500 -10.692049 -10.692049 -0.075041529 1.626219 -0.97169346 -0.8796501 -10.692049 0 612600 -10.692063 -10.692063 -0.28468719 0.37722719 -0.16004827 -1.0712405 -10.692063 0 612700 -10.692068 -10.692068 -0.086305952 -0.3747625 -0.13716759 0.25301224 -10.692068 0 612800 -10.692068 -10.692068 0.0065141913 0.072545405 -0.097160216 0.044157385 -10.692068 0 612900 -10.692069 -10.692069 0.0039409069 -0.040777304 0.029033066 0.023566958 -10.692069 0 613000 -10.692069 -10.692069 0.0058778146 0.0073304267 0.0071106601 0.003192357 -10.692069 0 613100 -10.692069 -10.692069 -0.00032227922 0.00018625244 -0.00054193734 -0.00061115276 -10.692069 0 613190 -10.692069 -10.692069 -2.8694585e-06 1.6383082e-05 1.9354365e-07 -2.5185001e-05 -10.692069 0 Loop time of 4.48154 on 1 procs for 746 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6917114542 -10.6920689048 -10.6920689048 Force two-norm initial, final = 0.0748565 3.45505e-07 Force max component initial, final = 0.0729043 7.88639e-08 Final line search alpha, max atom move = 0.5 3.9432e-08 Iterations, force evaluations = 746 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9353 | 3.9353 | 3.9353 | 0.0 | 87.81 Neigh | 0.0084519 | 0.0084519 | 0.0084519 | 0.0 | 0.19 Comm | 0.043397 | 0.043397 | 0.043397 | 0.0 | 0.97 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0014405 | 0.0014405 | 0.0014405 | 0.0 | 0.03 Other | | 0.4928 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613190 -10.687852 -10.687852 6.8174945 -2.5054543 0.53037858 22.427559 -10.687852 0 613200 -10.68804 -10.68804 -1.7576696 -1.9650098 0.75361257 -4.0616115 -10.68804 0 613300 -10.688093 -10.688093 -0.014754182 -0.035801562 6.9257152e-05 -0.0085302423 -10.688093 0 613400 -10.688093 -10.688093 0.00042706771 -0.014072512 0.012237722 0.0031159939 -10.688093 0 613500 -10.688093 -10.688093 0.0018267208 0.0022868316 0.0024588535 0.00073447709 -10.688093 0 613600 -10.688093 -10.688093 -0.00026751033 -0.00041109142 -0.0006618563 0.00027041673 -10.688093 0 613700 -10.688093 -10.688093 -1.4744636e-05 -1.9221497e-05 -1.4002792e-05 -1.100962e-05 -10.688093 0 613792 -10.688093 -10.688093 1.6685932e-07 1.6382081e-07 -1.1775364e-07 4.5451078e-07 -10.688093 0 Loop time of 3.61317 on 1 procs for 602 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6878522846 -10.6880927609 -10.6880927609 Force two-norm initial, final = 0.0607288 1.43015e-09 Force max component initial, final = 0.059124 1.1982e-09 Final line search alpha, max atom move = 1 1.1982e-09 Iterations, force evaluations = 602 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2212 | 3.2212 | 3.2212 | 0.0 | 89.15 Neigh | 0.050566 | 0.050566 | 0.050566 | 0.0 | 1.40 Comm | 0.12005 | 0.12005 | 0.12005 | 0.0 | 3.32 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.03 Other | | 0.22 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 613792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613792 -10.684926 -10.684926 5.1022028 -2.0242978 0.5047704 16.826136 -10.684926 0 613800 -10.685018 -10.685018 -1.779597 -3.2635338 -2.4992683 0.42401105 -10.685018 0 613900 -10.685064 -10.685064 -0.11670887 -0.13226209 -0.11582501 -0.10203951 -10.685064 0 614000 -10.685065 -10.685065 0.051922289 0.064880538 0.088223458 0.0026628705 -10.685065 0 614100 -10.685065 -10.685065 0.015232269 0.018818728 0.012582184 0.014295896 -10.685065 0 614200 -10.685065 -10.685065 0.01056105 0.022612956 -0.0081773672 0.017247561 -10.685065 0 614300 -10.685065 -10.685065 0.00023881802 0.0003457209 0.00032091433 4.9818839e-05 -10.685065 0 614400 -10.685065 -10.685065 1.0366962e-05 1.533291e-05 -8.9133702e-06 2.4681345e-05 -10.685065 0 614500 -10.685065 -10.685065 -2.048071e-07 -8.4595621e-08 -7.6898095e-08 -4.5292757e-07 -10.685065 0 614502 -10.685065 -10.685065 1.291735e-07 -6.8362995e-08 -1.7066076e-07 6.2654424e-07 -10.685065 0 Loop time of 4.26909 on 1 procs for 710 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6849256768 -10.6850650031 -10.6850650031 Force two-norm initial, final = 0.0456479 2.19249e-09 Force max component initial, final = 0.0443724 1.65228e-09 Final line search alpha, max atom move = 0.5 8.2614e-10 Iterations, force evaluations = 710 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5225 | 3.5225 | 3.5225 | 0.0 | 82.51 Neigh | 0.043132 | 0.043132 | 0.043132 | 0.0 | 1.01 Comm | 0.20096 | 0.20096 | 0.20096 | 0.0 | 4.71 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.021741 | 0.021741 | 0.021741 | 0.0 | 0.51 Other | | 0.4805 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 614502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614502 -10.682874 -10.682874 3.7465408 -1.2564102 0.38795492 12.108078 -10.682874 0 614600 -10.682946 -10.682946 -0.0049110483 0.097561743 -0.043704605 -0.068590284 -10.682946 0 614700 -10.682946 -10.682946 0.026390783 -0.09370887 0.034625465 0.13825576 -10.682946 0 614800 -10.682946 -10.682946 -0.0049242081 0.0019527836 -0.0010593184 -0.01566609 -10.682946 0 614900 -10.682946 -10.682946 -0.00092879028 -0.0072849936 0.0023095542 0.0021890686 -10.682946 0 615000 -10.682946 -10.682946 -0.00057136629 -0.0023722493 -0.00053659842 0.0011947488 -10.682946 0 615100 -10.682946 -10.682946 -2.0497704e-05 -3.4430856e-05 -0.0001313498 0.00010428754 -10.682946 0 615178 -10.682946 -10.682946 2.2988424e-05 6.9326573e-05 8.2254163e-06 -8.5867182e-06 -10.682946 0 Loop time of 4.05072 on 1 procs for 676 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6828739538 -10.6829462305 -10.6829462305 Force two-norm initial, final = 0.0327771 3.57264e-07 Force max component initial, final = 0.0319385 1.82906e-07 Final line search alpha, max atom move = 0.5 9.14529e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6039 | 3.6039 | 3.6039 | 0.0 | 88.97 Neigh | 0.042234 | 0.042234 | 0.042234 | 0.0 | 1.04 Comm | 0.081408 | 0.081408 | 0.081408 | 0.0 | 2.01 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0013192 | 0.0013192 | 0.0013192 | 0.0 | 0.03 Other | | 0.3217 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 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 : 615178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615178 -10.681675 -10.681675 1.9326101 -1.2416936 0.096418337 6.9431055 -10.681675 0 615200 -10.681697 -10.681697 1.3756312 0.53999304 0.80368651 2.783214 -10.681697 0 615300 -10.6817 -10.6817 -0.0056600104 -0.0082485948 -0.0022057615 -0.0065256749 -10.6817 0 615400 -10.6817 -10.6817 -0.0041062854 0.00013030649 -0.0092391566 -0.0032100059 -10.6817 0 615500 -10.6817 -10.6817 -0.00095083216 0.0011372165 -0.0020680762 -0.0019216368 -10.6817 0 615600 -10.6817 -10.6817 0.0012139721 -4.1669676e-05 0.0039891561 -0.00030557017 -10.6817 0 615700 -10.6817 -10.6817 0.00031653059 3.9379757e-05 0.00048064791 0.00042956411 -10.6817 0 615800 -10.6817 -10.6817 -1.9906186e-06 -1.0188347e-05 -8.1658043e-06 1.2382296e-05 -10.6817 0 615884 -10.6817 -10.6817 -8.774734e-10 -4.9633266e-09 8.6040863e-10 1.4704978e-09 -10.6817 0 Loop time of 4.24718 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6816749908 -10.6816996977 -10.6816996977 Force two-norm initial, final = 0.0189856 1.69622e-09 Force max component initial, final = 0.0183179 3.88036e-10 Final line search alpha, max atom move = 0.5 1.94018e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4425 | 3.4425 | 3.4425 | 0.0 | 81.05 Neigh | 0.023618 | 0.023618 | 0.023618 | 0.0 | 0.56 Comm | 0.21705 | 0.21705 | 0.21705 | 0.0 | 5.11 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.017683 | 0.017683 | 0.017683 | 0.0 | 0.42 Other | | 0.546 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 615884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615884 -10.681311 -10.681311 0.65704697 -0.28279208 0.068952431 2.1849806 -10.681311 0 615900 -10.681314 -10.681314 0.00099239239 0.038641749 0.093815135 -0.12947971 -10.681314 0 616000 -10.681314 -10.681314 -0.0074559607 -0.04491915 0.099670691 -0.077119423 -10.681314 0 616100 -10.681314 -10.681314 -0.0026830583 -0.0045009 0.00070471218 -0.004252987 -10.681314 0 616185 -10.681314 -10.681314 -0.00032852026 -0.00028570562 -0.00030412376 -0.00039573139 -10.681314 0 Loop time of 1.81606 on 1 procs for 301 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6813111506 -10.6813144428 -10.6813144428 Force two-norm initial, final = 0.00597297 1.61053e-06 Force max component initial, final = 0.0057652 1.04416e-06 Final line search alpha, max atom move = 1 1.04416e-06 Iterations, force evaluations = 301 601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.502 | 1.502 | 1.502 | 0.0 | 82.71 Neigh | 0.021497 | 0.021497 | 0.021497 | 0.0 | 1.18 Comm | 0.10837 | 0.10837 | 0.10837 | 0.0 | 5.97 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.03 Other | | 0.1835 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616185 -10.68177 -10.68177 -0.46896964 0.5441602 0.16414411 -2.1152132 -10.68177 0 616200 -10.681773 -10.681773 0.01656249 -0.011488102 0.04696806 0.014207513 -10.681773 0 616300 -10.681773 -10.681773 -0.0050621278 -0.0025527998 0.0035424379 -0.016176022 -10.681773 0 616400 -10.681773 -10.681773 -0.00089803679 -0.0056758756 -0.0025351677 0.0055169329 -10.681773 0 616500 -10.681773 -10.681773 9.4886011e-05 0.00012137265 0.00011012991 5.3155474e-05 -10.681773 0 616545 -10.681773 -10.681773 8.6408647e-08 -1.0896485e-05 1.3221255e-07 1.1023498e-05 -10.681773 0 Loop time of 2.13691 on 1 procs for 360 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6817697165 -10.681772991 -10.681772991 Force two-norm initial, final = 0.00594952 5.65825e-08 Force max component initial, final = 0.00558131 2.90873e-08 Final line search alpha, max atom move = 0.5 1.45436e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8318 | 1.8318 | 1.8318 | 0.0 | 85.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14703 | 0.14703 | 0.14703 | 0.0 | 6.88 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.03 Other | | 0.1573 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616545 -10.683072 -10.683072 -2.0962009 1.0135387 -0.12318478 -7.1789567 -10.683072 0 616600 -10.683097 -10.683097 -0.034245671 0.26840025 -0.3994585 0.028321241 -10.683097 0 616700 -10.683099 -10.683099 0.17649656 0.10045686 0.24320202 0.1858308 -10.683099 0 616800 -10.6831 -10.6831 -0.14410939 -0.15097239 -0.11949652 -0.16185925 -10.6831 0 616900 -10.6831 -10.6831 -0.075961634 -0.075154179 -0.076542262 -0.076188462 -10.6831 0 617000 -10.6831 -10.6831 -0.026211608 -0.031610997 -0.028890462 -0.018133365 -10.6831 0 617100 -10.6831 -10.6831 -0.00077496668 -0.0020938147 -0.0021023643 0.001871279 -10.6831 0 617200 -10.6831 -10.6831 -0.00032994258 -0.00011559071 -0.00053669435 -0.00033754267 -10.6831 0 617293 -10.6831 -10.6831 -1.3172199e-05 -6.6796565e-05 4.8208832e-05 -2.0928863e-05 -10.6831 0 Loop time of 4.46185 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6830724198 -10.6830999978 -10.6830999978 Force two-norm initial, final = 0.0195177 2.37484e-07 Force max component initial, final = 0.0189422 1.76225e-07 Final line search alpha, max atom move = 1 1.76225e-07 Iterations, force evaluations = 748 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8606 | 3.8606 | 3.8606 | 0.0 | 86.53 Neigh | 0.043008 | 0.043008 | 0.043008 | 0.0 | 0.96 Comm | 0.14919 | 0.14919 | 0.14919 | 0.0 | 3.34 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.021782 | 0.021782 | 0.021782 | 0.0 | 0.49 Other | | 0.387 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617293 -10.685232 -10.685232 -3.4883774 1.2084965 -0.20231777 -11.471311 -10.685232 0 617300 -10.68528 -10.68528 0.066252254 0.117008 -0.74341892 0.82516768 -10.68528 0 617400 -10.685302 -10.685302 0.39182349 0.92037036 0.12544935 0.12965075 -10.685302 0 617500 -10.685304 -10.685304 0.059812731 0.0085622591 0.093952676 0.076923258 -10.685304 0 617600 -10.685304 -10.685304 -0.015705835 -0.06415518 0.022103167 -0.0050654938 -10.685304 0 617700 -10.685304 -10.685304 -0.019721768 -0.054739531 0.003797051 -0.0082228245 -10.685304 0 617800 -10.685304 -10.685304 -0.00038310159 -0.00045760152 -0.00066980615 -2.1897093e-05 -10.685304 0 617900 -10.685304 -10.685304 -0.0011138715 -0.00083594031 0.00087996391 -0.0033856381 -10.685304 0 617999 -10.685304 -10.685304 -2.8642439e-06 -2.9096525e-06 -2.5865677e-06 -3.0965115e-06 -10.685304 0 Loop time of 4.21928 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6852320718 -10.6853044538 -10.6853044538 Force two-norm initial, final = 0.0310756 2.72287e-07 Force max component initial, final = 0.0302644 6.41954e-08 Final line search alpha, max atom move = 0.5 3.20977e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7926 | 3.7926 | 3.7926 | 0.0 | 89.89 Neigh | 0.046169 | 0.046169 | 0.046169 | 0.0 | 1.09 Comm | 0.10692 | 0.10692 | 0.10692 | 0.0 | 2.53 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 0.03 Other | | 0.2719 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 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 : 617999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617999 -10.688276 -10.688276 -5.064521 1.6040409 -0.47025657 -16.327347 -10.688276 0 618000 -10.688283 -10.688283 2.2873345 3.7629171 2.9600248 0.13906149 -10.688283 0 618100 -10.688419 -10.688419 -0.22824585 -0.21064687 -0.098344453 -0.37574622 -10.688419 0 618200 -10.688419 -10.688419 -0.13272642 -0.050979511 -0.1678666 -0.17933314 -10.688419 0 618300 -10.688419 -10.688419 -0.0087860611 -0.012847684 0.0041666609 -0.017677161 -10.688419 0 618400 -10.688419 -10.688419 -0.015677614 -0.019096661 -0.017554682 -0.010381498 -10.688419 0 618500 -10.688419 -10.688419 -5.1071453e-07 -8.3903196e-05 3.5000957e-06 7.8870957e-05 -10.688419 0 618600 -10.688419 -10.688419 4.2935913e-06 -9.48269e-07 8.5286035e-06 5.3004393e-06 -10.688419 0 618623 -10.688419 -10.688419 -3.1810626e-05 -9.5905368e-06 -5.5006227e-05 -3.0835115e-05 -10.688419 0 Loop time of 3.75561 on 1 procs for 624 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6882764882 -10.688419173 -10.688419173 Force two-norm initial, final = 0.0441599 1.69599e-07 Force max component initial, final = 0.0430679 1.4506e-07 Final line search alpha, max atom move = 1 1.4506e-07 Iterations, force evaluations = 624 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1662 | 3.1662 | 3.1662 | 0.0 | 84.30 Neigh | 0.049078 | 0.049078 | 0.049078 | 0.0 | 1.31 Comm | 0.10035 | 0.10035 | 0.10035 | 0.0 | 2.67 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0012314 | 0.0012314 | 0.0012314 | 0.0 | 0.03 Other | | 0.4386 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 15 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618623 -10.692245 -10.692245 -6.5186462 2.0469084 -0.56438264 -21.038464 -10.692245 0 618700 -10.692477 -10.692477 0.10741046 0.2558012 -0.060408665 0.12683886 -10.692477 0 618800 -10.692479 -10.692479 0.14803644 0.22354066 0.14694656 0.073622099 -10.692479 0 618900 -10.69248 -10.69248 0.15550585 0.22551539 0.14126203 0.099740127 -10.69248 0 619000 -10.692481 -10.692481 -0.0062969611 -0.026414394 -0.040598511 0.048122021 -10.692481 0 619100 -10.692482 -10.692482 0.007135564 0.0059101116 0.011053735 0.0044428451 -10.692482 0 619200 -10.692482 -10.692482 0.00019905406 0.00018253872 0.00019230775 0.00022231571 -10.692482 0 619292 -10.692482 -10.692482 -2.1887605e-06 1.2340125e-05 -1.7292213e-06 -1.7177185e-05 -10.692482 0 Loop time of 4.05941 on 1 procs for 669 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6922453625 -10.6924817316 -10.6924817316 Force two-norm initial, final = 0.0568598 6.89337e-08 Force max component initial, final = 0.0554797 4.52969e-08 Final line search alpha, max atom move = 1 4.52969e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4619 | 3.4619 | 3.4619 | 0.0 | 85.28 Neigh | 0.050463 | 0.050463 | 0.050463 | 0.0 | 1.24 Comm | 0.18374 | 0.18374 | 0.18374 | 0.0 | 4.53 Output | 0.020586 | 0.020586 | 0.020586 | 0.0 | 0.51 Modify | 0.0012841 | 0.0012841 | 0.0012841 | 0.0 | 0.03 Other | | 0.3415 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619292 -10.697177 -10.697177 -7.6370416 2.4886742 -0.51340644 -24.886393 -10.697177 0 619300 -10.697403 -10.697403 2.6789762 3.4536169 2.816678 1.7666336 -10.697403 0 619400 -10.697513 -10.697513 -0.043738931 -0.13091805 0.010834202 -0.011132949 -10.697513 0 619500 -10.697515 -10.697515 -0.35404226 -0.49883274 -0.48086598 -0.082428068 -10.697515 0 619600 -10.697515 -10.697515 -0.23955366 -0.15699779 -0.33951247 -0.22215073 -10.697515 0 619700 -10.697517 -10.697517 -0.01381886 -0.02658136 0.028570086 -0.043445306 -10.697517 0 619800 -10.697517 -10.697517 -0.0011720812 0.00446235 -0.0076743146 -0.00030427887 -10.697517 0 619900 -10.697517 -10.697517 0.0032602462 0.004925504 0.0025854757 0.0022697588 -10.697517 0 620000 -10.697517 -10.697517 -0.0036697303 -0.0046262349 -0.0022896704 -0.0040932857 -10.697517 0 620100 -10.697517 -10.697517 0.0002350932 0.00051885053 -0.00022428313 0.0004107122 -10.697517 0 620200 -10.697517 -10.697517 -2.3622351e-05 9.0684248e-05 -5.6826909e-05 -0.00010472439 -10.697517 0 620285 -10.697517 -10.697517 2.8697202e-06 1.1502655e-05 -8.8835909e-06 5.9900964e-06 -10.697517 0 Loop time of 6.02801 on 1 procs for 993 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6971774857 -10.6975168819 -10.6975168819 Force two-norm initial, final = 0.067297 4.15763e-08 Force max component initial, final = 0.0656039 3.03087e-08 Final line search alpha, max atom move = 1 3.03087e-08 Iterations, force evaluations = 993 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0705 | 5.0705 | 5.0705 | 0.0 | 84.12 Neigh | 0.070987 | 0.070987 | 0.070987 | 0.0 | 1.18 Comm | 0.23159 | 0.23159 | 0.23159 | 0.0 | 3.84 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.01 Modify | 0.018215 | 0.018215 | 0.018215 | 0.0 | 0.30 Other | | 0.6364 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 26 Dangerous builds = 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 : 620285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620285 -10.703051 -10.703051 -8.7473361 2.9143812 -0.4897006 -28.666689 -10.703051 0 620300 -10.703427 -10.703427 2.9671503 -2.2284081 -1.107845 12.237704 -10.703427 0 620400 -10.703507 -10.703507 0.013891793 0.11850274 0.12036955 -0.19719691 -10.703507 0 620500 -10.703508 -10.703508 -0.04110156 0.089445543 -0.1056714 -0.10707882 -10.703508 0 620600 -10.703508 -10.703508 -0.030474932 0.039976396 -0.12550123 -0.0058999626 -10.703508 0 620700 -10.703509 -10.703509 -0.0031502287 -0.026919858 0.010539088 0.006930084 -10.703509 0 620800 -10.703509 -10.703509 -0.00032386073 0.0038239877 -0.0023314055 -0.0024641644 -10.703509 0 620891 -10.703509 -10.703509 3.6869806e-05 -4.8735589e-05 3.0567697e-05 0.00012877731 -10.703509 0 Loop time of 3.70172 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7030506654 -10.7035085229 -10.7035085229 Force two-norm initial, final = 0.0775273 4.00728e-07 Force max component initial, final = 0.0755389 3.39343e-07 Final line search alpha, max atom move = 1 3.39343e-07 Iterations, force evaluations = 606 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0332 | 3.0332 | 3.0332 | 0.0 | 81.94 Neigh | 0.10736 | 0.10736 | 0.10736 | 0.0 | 2.90 Comm | 0.16091 | 0.16091 | 0.16091 | 0.0 | 4.35 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.041795 | 0.041795 | 0.041795 | 0.0 | 1.13 Other | | 0.3583 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620891 -10.709839 -10.709839 -9.6261876 3.1820459 -0.21181663 -31.848792 -10.709839 0 620900 -10.710231 -10.710231 -3.4536537 3.2596171 3.3587703 -16.979349 -10.710231 0 621000 -10.710396 -10.710396 -0.20949824 -0.98032364 0.89071023 -0.53888133 -10.710396 0 621100 -10.710407 -10.710407 -0.049720731 0.32502492 0.16266072 -0.63684784 -10.710407 0 621200 -10.710412 -10.710412 0.15813173 0.15702348 -0.23770074 0.55507244 -10.710412 0 621300 -10.710415 -10.710415 -0.028064775 -0.048140415 -0.038076708 0.0020227977 -10.710415 0 621400 -10.710415 -10.710415 -0.010398215 -0.011917711 -0.010249159 -0.0090277758 -10.710415 0 621500 -10.710415 -10.710415 -0.00098677824 0.00043520972 -0.0044075404 0.0010119959 -10.710415 0 621542 -10.710415 -10.710415 7.2960385e-07 0.00014897078 -0.00016624683 1.9464865e-05 -10.710415 0 Loop time of 3.98854 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7098394537 -10.7104145499 -10.7104145499 Force two-norm initial, final = 0.0861115 1.11504e-06 Force max component initial, final = 0.0838857 4.37688e-07 Final line search alpha, max atom move = 1 4.37688e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4039 | 3.4039 | 3.4039 | 0.0 | 85.34 Neigh | 0.031556 | 0.031556 | 0.031556 | 0.0 | 0.79 Comm | 0.17904 | 0.17904 | 0.17904 | 0.0 | 4.49 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.0012617 | 0.0012617 | 0.0012617 | 0.0 | 0.03 Other | | 0.3725 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621542 -10.71741 -10.71741 -10.546273 2.4567275 0.1831902 -34.278737 -10.71741 0 621600 -10.718066 -10.718066 -0.45646803 -0.2759528 -1.0340822 -0.059369118 -10.718066 0 621700 -10.718088 -10.718088 0.075926661 0.10031034 0.034112545 0.093357103 -10.718088 0 621800 -10.718088 -10.718088 0.02408532 0.0268625 0.027624381 0.01776908 -10.718088 0 621900 -10.718088 -10.718088 -0.0056930269 -0.0052074196 -0.0063483651 -0.005523296 -10.718088 0 622000 -10.718088 -10.718088 0.0010060885 -0.0019436617 -0.00070687628 0.0056688035 -10.718088 0 622100 -10.718088 -10.718088 0.0016810932 0.0021848915 0.002711627 0.00014676107 -10.718088 0 622128 -10.718088 -10.718088 -0.00080076625 -0.00059886207 -0.00057323605 -0.0012302006 -10.718088 0 Loop time of 3.62664 on 1 procs for 586 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7174104421 -10.7180881479 -10.7180881479 Force two-norm initial, final = 0.0924744 4.09157e-06 Force max component initial, final = 0.0902409 3.23876e-06 Final line search alpha, max atom move = 1 3.23876e-06 Iterations, force evaluations = 586 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9749 | 2.9749 | 2.9749 | 0.0 | 82.03 Neigh | 0.079502 | 0.079502 | 0.079502 | 0.0 | 2.19 Comm | 0.1405 | 0.1405 | 0.1405 | 0.0 | 3.87 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.03 Other | | 0.4304 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 622128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622128 -10.725488 -10.725488 -11.336938 1.5604565 0.12419455 -35.695466 -10.725488 0 622200 -10.726185 -10.726185 -0.80731193 -0.45776276 -0.28551655 -1.6786565 -10.726185 0 622300 -10.72621 -10.72621 0.49257147 0.72939183 0.23302972 0.51529285 -10.72621 0 622400 -10.726215 -10.726215 -0.059058954 -0.18241597 -0.16671114 0.17195024 -10.726215 0 622500 -10.726218 -10.726218 0.019492086 0.092430936 0.025639534 -0.059594211 -10.726218 0 622600 -10.726218 -10.726218 0.014643749 0.019706691 0.03624863 -0.012024073 -10.726218 0 622700 -10.726218 -10.726218 0.028367265 0.035712187 0.045773993 0.0036156136 -10.726218 0 622800 -10.726218 -10.726218 0.003749781 0.007515862 0.0071269395 -0.0033934587 -10.726218 0 622900 -10.726218 -10.726218 0.01072513 0.016948893 0.0060081953 0.009218301 -10.726218 0 623000 -10.726218 -10.726218 -0.0015228707 0.0049969261 -0.0054552476 -0.0041102906 -10.726218 0 623100 -10.726218 -10.726218 -0.00029286336 0.0014464928 -0.00013959811 -0.0021854848 -10.726218 0 623200 -10.726218 -10.726218 -0.0016876868 -0.001709111 -0.0022274073 -0.0011265421 -10.726218 0 623300 -10.726218 -10.726218 -0.00014450754 -0.00064194458 -0.00036110456 0.00056952654 -10.726218 0 623337 -10.726218 -10.726218 0.0001353875 3.2110355e-05 0.000215141 0.00015891116 -10.726218 0 Loop time of 7.46489 on 1 procs for 1209 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7254880979 -10.726218111 -10.726218111 Force two-norm initial, final = 0.0961255 7.12905e-07 Force max component initial, final = 0.0939215 5.65816e-07 Final line search alpha, max atom move = 1 5.65816e-07 Iterations, force evaluations = 1209 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1581 | 6.1581 | 6.1581 | 0.0 | 82.49 Neigh | 0.16946 | 0.16946 | 0.16946 | 0.0 | 2.27 Comm | 0.28588 | 0.28588 | 0.28588 | 0.0 | 3.83 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.01 Modify | 0.022735 | 0.022735 | 0.022735 | 0.0 | 0.30 Other | | 0.8284 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 623337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623337 -10.733602 -10.733602 -11.090217 0.47450045 0.84204097 -34.587191 -10.733602 0 623400 -10.734274 -10.734274 -0.91079391 -0.71920214 -1.32023 -0.69294955 -10.734274 0 623500 -10.734284 -10.734284 -0.1980147 -0.040529822 -0.40005132 -0.15346296 -10.734284 0 623600 -10.734287 -10.734287 -0.042572307 0.21858927 -0.49834243 0.15203624 -10.734287 0 623700 -10.734291 -10.734291 -0.2613161 -0.20381569 -0.34353456 -0.23659805 -10.734291 0 623800 -10.734293 -10.734293 0.07291943 0.069561302 0.097037487 0.052159503 -10.734293 0 623900 -10.734293 -10.734293 -0.0031289307 0.0029968521 0.00096790133 -0.013351546 -10.734293 0 624000 -10.734293 -10.734293 -0.0039284636 -0.0048737617 -0.0081307674 0.0012191383 -10.734293 0 624100 -10.734293 -10.734293 0.001595959 0.0052056723 0.0025875418 -0.0030053373 -10.734293 0 624107 -10.734293 -10.734293 0.00027268609 0.00035694632 0.00053720093 -7.6088987e-05 -10.734293 0 Loop time of 4.71634 on 1 procs for 770 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7336023583 -10.7342926928 -10.7342926928 Force two-norm initial, final = 0.0931021 2.61544e-06 Force max component initial, final = 0.0909577 1.41211e-06 Final line search alpha, max atom move = 1 1.41211e-06 Iterations, force evaluations = 770 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0276 | 4.0276 | 4.0276 | 0.0 | 85.40 Neigh | 0.13411 | 0.13411 | 0.13411 | 0.0 | 2.84 Comm | 0.18766 | 0.18766 | 0.18766 | 0.0 | 3.98 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 0.03 Other | | 0.3651 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624107 -10.74103 -10.74103 -9.7610371 -0.99473745 2.0639759 -30.35235 -10.74103 0 624200 -10.741547 -10.741547 -0.57401697 -0.51484469 -1.4508522 0.24364602 -10.741547 0 624300 -10.741567 -10.741567 0.23435771 0.6187128 0.13080253 -0.046442187 -10.741567 0 624400 -10.741568 -10.741568 -0.044493475 -0.15887272 -0.046500729 0.071893027 -10.741568 0 624500 -10.741569 -10.741569 -0.021754597 -0.057443464 0.0433235 -0.051143828 -10.741569 0 624600 -10.741569 -10.741569 0.0030556334 -0.010147826 0.035679339 -0.016364613 -10.741569 0 624700 -10.741569 -10.741569 0.0047537581 0.0053939693 0.012370524 -0.0035032192 -10.741569 0 624800 -10.741569 -10.741569 0.0050772351 0.0086636092 0.0057977735 0.00077032253 -10.741569 0 624803 -10.741569 -10.741569 0.0011193118 0.0011387142 0.0009161056 0.0013031158 -10.741569 0 Loop time of 4.30995 on 1 procs for 696 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7410297296 -10.7415685555 -10.7415685555 Force two-norm initial, final = 0.0819436 6.15418e-06 Force max component initial, final = 0.0797821 3.42566e-06 Final line search alpha, max atom move = 1 3.42566e-06 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4993 | 3.4993 | 3.4993 | 0.0 | 81.19 Neigh | 0.099562 | 0.099562 | 0.099562 | 0.0 | 2.31 Comm | 0.16079 | 0.16079 | 0.16079 | 0.0 | 3.73 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.038089 | 0.038089 | 0.038089 | 0.0 | 0.88 Other | | 0.5119 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 33 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624803 -10.746888 -10.746888 -7.6164378 -2.9237561 3.4366769 -23.362234 -10.746888 0 624900 -10.747192 -10.747192 0.69495403 0.78335035 1.3196392 -0.018127439 -10.747192 0 625000 -10.747202 -10.747202 0.59439617 0.34171095 0.60113184 0.84034573 -10.747202 0 625100 -10.747206 -10.747206 -0.2405621 -0.31637624 -0.14640571 -0.25890434 -10.747206 0 625200 -10.747208 -10.747208 -0.0046306537 0.0223698 -0.1197594 0.08349764 -10.747208 0 625300 -10.747208 -10.747208 0.00059258959 0.0064438926 0.0074723509 -0.012138475 -10.747208 0 625400 -10.747208 -10.747208 0.00084647524 -0.0024621538 0.0011588875 0.0038426921 -10.747208 0 625500 -10.747208 -10.747208 8.8384694e-05 0.00032945102 -4.8388617e-05 -1.5908322e-05 -10.747208 0 625600 -10.747208 -10.747208 -3.8947084e-06 -1.261929e-07 2.1039892e-07 -1.1768331e-05 -10.747208 0 625610 -10.747208 -10.747208 -3.2379218e-06 -4.1655557e-06 -2.8678243e-06 -2.6803854e-06 -10.747208 0 Loop time of 4.89851 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7468878512 -10.7472078964 -10.7472078964 Force two-norm initial, final = 0.0640363 2.92288e-08 Force max component initial, final = 0.0613835 1.09412e-08 Final line search alpha, max atom move = 1 1.09412e-08 Iterations, force evaluations = 807 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0218 | 4.0218 | 4.0218 | 0.0 | 82.10 Neigh | 0.048921 | 0.048921 | 0.048921 | 0.0 | 1.00 Comm | 0.2331 | 0.2331 | 0.2331 | 0.0 | 4.76 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0015666 | 0.0015666 | 0.0015666 | 0.0 | 0.03 Other | | 0.5928 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 625610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625610 -10.75039 -10.75039 -4.5600234 -4.9728352 4.9750075 -13.682243 -10.75039 0 625700 -10.7505 -10.7505 0.98393663 0.7137385 1.2489758 0.98909554 -10.7505 0 625800 -10.750502 -10.750502 -0.11997537 -0.12200335 -0.092977097 -0.14494567 -10.750502 0 625900 -10.750503 -10.750503 0.17229231 0.08321662 0.20488894 0.22877136 -10.750503 0 626000 -10.750503 -10.750503 -0.045373511 -0.058215164 -0.018243694 -0.059661674 -10.750503 0 626100 -10.750503 -10.750503 -0.025593709 -0.020178133 -0.038894839 -0.017708157 -10.750503 0 626200 -10.750503 -10.750503 -9.5667802e-05 -0.00013768191 -8.2832851e-05 -6.6488649e-05 -10.750503 0 626300 -10.750503 -10.750503 -3.3747427e-06 -7.188458e-06 6.8266269e-06 -9.762397e-06 -10.750503 0 626316 -10.750503 -10.750503 -7.1059157e-08 -8.9786e-08 -1.6057082e-07 3.7179351e-08 -10.750503 0 Loop time of 4.31243 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.750389562 -10.750502957 -10.750502957 Force two-norm initial, final = 0.0412666 2.73202e-08 Force max component initial, final = 0.0359389 5.48686e-09 Final line search alpha, max atom move = 0.5 2.74343e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7679 | 3.7679 | 3.7679 | 0.0 | 87.37 Neigh | 0.02795 | 0.02795 | 0.02795 | 0.0 | 0.65 Comm | 0.10301 | 0.10301 | 0.10301 | 0.0 | 2.39 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 0.03 Other | | 0.4119 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 626316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626316 -10.751147 -10.751147 -1.0170303 -6.760238 6.3987732 -2.6896261 -10.751147 0 626400 -10.751159 -10.751159 0.018601287 -0.057162844 0.21314183 -0.10017512 -10.751159 0 626500 -10.751159 -10.751159 0.03097463 0.056969361 0.089014376 -0.053059846 -10.751159 0 626600 -10.751159 -10.751159 -0.0060792316 -0.010175621 -0.0025749641 -0.0054871092 -10.751159 0 626700 -10.751159 -10.751159 0.0010222179 0.0042504025 0.0012416989 -0.0024254476 -10.751159 0 626800 -10.751159 -10.751159 0.0045840082 0.0073369883 -0.0003696703 0.0067847065 -10.751159 0 626900 -10.751159 -10.751159 -2.1401611e-05 -4.2127517e-05 -2.5707208e-05 3.6298926e-06 -10.751159 0 Loop time of 3.48539 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 = -10.7511469005 -10.7511592208 -10.7511592208 Force two-norm initial, final = 0.0255674 1.39891e-07 Force max component initial, final = 0.017754 1.10651e-07 Final line search alpha, max atom move = 1 1.10651e-07 Iterations, force evaluations = 584 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9966 | 2.9966 | 2.9966 | 0.0 | 85.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14312 | 0.14312 | 0.14312 | 0.0 | 4.11 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.03 Other | | 0.3443 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 626900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626900 -10.749387 -10.749387 2.5501555 -7.7705786 7.4820973 7.9389477 -10.749387 0 627000 -10.749427 -10.749427 -0.21006624 -0.1106183 -0.28838906 -0.23119135 -10.749427 0 627100 -10.749427 -10.749427 0.0037698003 0.013419048 0.0022625233 -0.00437217 -10.749427 0 627200 -10.749427 -10.749427 0.00059726249 0.00063518692 -0.00072464875 0.0018812493 -10.749427 0 627300 -10.749427 -10.749427 0.00049787894 0.00078301911 0.0010416887 -0.00033107103 -10.749427 0 627400 -10.749427 -10.749427 3.2229476e-06 8.1327138e-05 2.5378416e-05 -9.7036712e-05 -10.749427 0 627476 -10.749427 -10.749427 -1.3021788e-05 -2.5258729e-05 -1.6360091e-05 2.5534567e-06 -10.749427 0 Loop time of 3.44963 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7493866318 -10.7494270912 -10.7494270912 Force two-norm initial, final = 0.0355073 7.96766e-08 Force max component initial, final = 0.0208489 6.63535e-08 Final line search alpha, max atom move = 1 6.63535e-08 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0217 | 3.0217 | 3.0217 | 0.0 | 87.59 Neigh | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.03 Comm | 0.093803 | 0.093803 | 0.093803 | 0.0 | 2.72 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.03 Other | | 0.3317 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 627476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627476 -10.745839 -10.745839 5.0224275 -8.4403159 7.8229341 15.684664 -10.745839 0 627500 -10.745956 -10.745956 -0.62778423 -0.79873041 1.9396659 -3.0242882 -10.745956 0 627600 -10.745969 -10.745969 0.070211149 0.18400118 0.093391922 -0.066759655 -10.745969 0 627700 -10.745969 -10.745969 0.10367088 -0.061699484 0.36461336 0.0080987625 -10.745969 0 627800 -10.74597 -10.74597 0.049374816 0.01213538 0.087924007 0.048065061 -10.74597 0 627900 -10.74597 -10.74597 0.068601986 0.062144087 0.13150076 0.012161111 -10.74597 0 628000 -10.74597 -10.74597 0.003790299 0.0059659268 0.0015527519 0.0038522184 -10.74597 0 628100 -10.74597 -10.74597 0.0007358024 0.0011973619 0.00083892804 0.00017111728 -10.74597 0 628200 -10.74597 -10.74597 7.8695855e-05 -0.00051400379 -2.7776741e-05 0.0007778681 -10.74597 0 628245 -10.74597 -10.74597 5.1638766e-05 0.00017552109 -0.00012102871 0.00010042392 -10.74597 0 Loop time of 4.64976 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 = -10.7458386258 -10.7459700821 -10.7459700821 Force two-norm initial, final = 0.0519228 6.44474e-07 Force max component initial, final = 0.0411939 4.61176e-07 Final line search alpha, max atom move = 1 4.61176e-07 Iterations, force evaluations = 769 1535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0132 | 4.0132 | 4.0132 | 0.0 | 86.31 Neigh | 0.0054479 | 0.0054479 | 0.0054479 | 0.0 | 0.12 Comm | 0.15003 | 0.15003 | 0.15003 | 0.0 | 3.23 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0014923 | 0.0014923 | 0.0014923 | 0.0 | 0.03 Other | | 0.4793 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 628245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628245 -10.741394 -10.741394 6.1907858 -8.4940649 7.5520577 19.514365 -10.741394 0 628300 -10.74159 -10.74159 -0.28717297 0.60202107 0.040645709 -1.5041857 -10.74159 0 628400 -10.741595 -10.741595 0.40010262 0.64617011 -0.11371121 0.66784896 -10.741595 0 628500 -10.741596 -10.741596 -0.010705809 -0.22802143 0.21315226 -0.017248258 -10.741596 0 628600 -10.741597 -10.741597 0.0066631211 -0.00321731 0.0091688714 0.014037802 -10.741597 0 628700 -10.741597 -10.741597 -0.00045931836 0.0011859188 -0.0019998194 -0.00056405445 -10.741597 0 628773 -10.741597 -10.741597 0.00026487566 0.00044124123 -0.00012444342 0.00047782917 -10.741597 0 Loop time of 3.21217 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7413942099 -10.7415973468 -10.7415973468 Force two-norm initial, final = 0.0604757 1.8692e-06 Force max component initial, final = 0.0512613 1.25509e-06 Final line search alpha, max atom move = 1 1.25509e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7508 | 2.7508 | 2.7508 | 0.0 | 85.64 Neigh | 0.024703 | 0.024703 | 0.024703 | 0.0 | 0.77 Comm | 0.080348 | 0.080348 | 0.080348 | 0.0 | 2.50 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.03 Other | | 0.3551 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 628773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628773 -10.736768 -10.736768 6.5623533 -7.8629346 6.6791845 20.87081 -10.736768 0 628800 -10.736985 -10.736985 2.3033869 -1.8135598 2.7002664 6.0234541 -10.736985 0 628900 -10.736996 -10.736996 -0.18608042 -0.39850589 0.12543941 -0.28517478 -10.736996 0 629000 -10.736998 -10.736998 -0.088744491 -0.096606986 -0.1167605 -0.052865991 -10.736998 0 629100 -10.736998 -10.736998 -0.088419228 -0.11029322 -0.029873391 -0.12509107 -10.736998 0 629200 -10.736999 -10.736999 -0.025565424 -0.026524132 -0.0076093482 -0.042562792 -10.736999 0 629300 -10.736999 -10.736999 0.0021259913 0.00046286222 0.0023102088 0.0036049028 -10.736999 0 629400 -10.736999 -10.736999 -0.0011318175 -0.0011664911 -0.0010578431 -0.0011711184 -10.736999 0 629484 -10.736999 -10.736999 5.8880587e-07 1.0126107e-05 9.1318046e-06 -1.7491494e-05 -10.736999 0 Loop time of 4.32007 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7367678178 -10.7369985803 -10.7369985803 Force two-norm initial, final = 0.0624285 7.88407e-08 Force max component initial, final = 0.0548369 4.59546e-08 Final line search alpha, max atom move = 0.5 2.29773e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7608 | 3.7608 | 3.7608 | 0.0 | 87.05 Neigh | 0.069989 | 0.069989 | 0.069989 | 0.0 | 1.62 Comm | 0.10376 | 0.10376 | 0.10376 | 0.0 | 2.40 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0013855 | 0.0013855 | 0.0013855 | 0.0 | 0.03 Other | | 0.3839 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 629484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629484 -10.732486 -10.732486 6.6263447 -6.5335131 5.917097 20.49545 -10.732486 0 629500 -10.732655 -10.732655 -1.0271476 -0.68205353 -2.3874792 -0.011910077 -10.732655 0 629600 -10.732696 -10.732696 0.024809692 -0.090278475 -0.052031561 0.21673911 -10.732696 0 629700 -10.732696 -10.732696 0.0098806678 0.0089177874 -0.039952723 0.060676939 -10.732696 0 629732 -10.732696 -10.732696 0.00049954592 0.00066297096 0.00042088137 0.00041478542 -10.732696 0 Loop time of 1.51086 on 1 procs for 248 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7324858403 -10.7326959479 -10.7326959479 Force two-norm initial, final = 0.0598224 3.27309e-06 Force max component initial, final = 0.0538641 1.74303e-06 Final line search alpha, max atom move = 1 1.74303e-06 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2986 | 1.2986 | 1.2986 | 0.0 | 85.95 Neigh | 0.024688 | 0.024688 | 0.024688 | 0.0 | 1.63 Comm | 0.045921 | 0.045921 | 0.045921 | 0.0 | 3.04 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.020854 | 0.020854 | 0.020854 | 0.0 | 1.38 Other | | 0.1206 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 629732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629732 -10.728855 -10.728855 5.439262 -5.2545624 4.5064942 17.065854 -10.728855 0 629800 -10.729006 -10.729006 0.41628858 0.30667535 0.53182109 0.41036932 -10.729006 0 629900 -10.729007 -10.729007 0.016638001 0.051570716 -0.022606803 0.020950089 -10.729007 0 630000 -10.729007 -10.729007 0.024011366 0.077029618 0.024110081 -0.029105601 -10.729007 0 630100 -10.729007 -10.729007 0.024967351 0.032531545 0.03060527 0.011765237 -10.729007 0 630200 -10.729007 -10.729007 -6.299905e-05 -0.00082401308 -2.0494275e-05 0.0006555102 -10.729007 0 630300 -10.729007 -10.729007 -0.00010015999 -8.1235478e-05 -0.00011375776 -0.00010548674 -10.729007 0 630337 -10.729007 -10.729007 1.2740696e-05 4.4228585e-05 9.4813621e-06 -1.5487858e-05 -10.729007 0 Loop time of 3.67906 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7288549078 -10.7290073211 -10.7290073211 Force two-norm initial, final = 0.049455 1.26051e-07 Force max component initial, final = 0.0448621 1.16303e-07 Final line search alpha, max atom move = 1 1.16303e-07 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1169 | 3.1169 | 3.1169 | 0.0 | 84.72 Neigh | 0.0032198 | 0.0032198 | 0.0032198 | 0.0 | 0.09 Comm | 0.18098 | 0.18098 | 0.18098 | 0.0 | 4.92 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.03 Other | | 0.3765 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 630337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630337 -10.726054 -10.726054 4.3969231 -3.8687664 3.7450337 13.314502 -10.726054 0 630400 -10.726146 -10.726146 0.18879561 0.18444466 0.1813999 0.20054226 -10.726146 0 630500 -10.726147 -10.726147 -0.18967635 -0.26380117 -0.074430543 -0.23079735 -10.726147 0 630600 -10.726148 -10.726148 0.026966796 0.042732001 -0.0046189674 0.042787355 -10.726148 0 630700 -10.726148 -10.726148 0.058116008 0.24761751 -0.11607758 0.042808091 -10.726148 0 630800 -10.726148 -10.726148 0.012512823 -2.1492427e-05 0.0080378865 0.029522076 -10.726148 0 630900 -10.726148 -10.726148 0.0049176362 0.014069242 0.0094542259 -0.0087705592 -10.726148 0 631000 -10.726148 -10.726148 0.0052186925 0.011643413 -0.0050341998 0.0090468645 -10.726148 0 631100 -10.726148 -10.726148 4.5049402e-05 9.6899596e-05 0.00022660044 -0.00018835183 -10.726148 0 631200 -10.726148 -10.726148 -0.00011626707 -0.00014830957 -2.3322951e-05 -0.0001771687 -10.726148 0 631250 -10.726148 -10.726148 -9.9240156e-05 -6.1064739e-05 -0.00014790439 -8.8751334e-05 -10.726148 0 Loop time of 5.49615 on 1 procs for 913 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7260542411 -10.7261479033 -10.7261479033 Force two-norm initial, final = 0.0385803 4.81618e-07 Force max component initial, final = 0.0350084 3.88944e-07 Final line search alpha, max atom move = 1 3.88944e-07 Iterations, force evaluations = 913 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6533 | 4.6533 | 4.6533 | 0.0 | 84.66 Neigh | 0.044139 | 0.044139 | 0.044139 | 0.0 | 0.80 Comm | 0.28547 | 0.28547 | 0.28547 | 0.0 | 5.19 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0017989 | 0.0017989 | 0.0017989 | 0.0 | 0.03 Other | | 0.5112 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631250 -10.724193 -10.724193 2.9434455 -2.4063716 2.1236476 9.1130606 -10.724193 0 631300 -10.724236 -10.724236 0.01198668 0.21193519 -0.54101877 0.36504362 -10.724236 0 631400 -10.724236 -10.724236 0.011057315 0.016420262 0.0062491456 0.010502537 -10.724236 0 631500 -10.724236 -10.724236 -0.0043182981 -0.0034790966 -0.0041950521 -0.0052807456 -10.724236 0 631600 -10.724236 -10.724236 0.00051705899 0.00049002048 0.00043546039 0.00062569611 -10.724236 0 631677 -10.724236 -10.724236 -0.00010680298 6.2941694e-05 -0.00025900905 -0.00012434158 -10.724236 0 Loop time of 2.55282 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7241931376 -10.7242364905 -10.7242364905 Force two-norm initial, final = 0.0259595 8.02729e-07 Force max component initial, final = 0.0239656 6.81214e-07 Final line search alpha, max atom move = 1 6.81214e-07 Iterations, force evaluations = 427 851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1209 | 2.1209 | 2.1209 | 0.0 | 83.08 Neigh | 0.0022168 | 0.0022168 | 0.0022168 | 0.0 | 0.09 Comm | 0.056017 | 0.056017 | 0.056017 | 0.0 | 2.19 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.00 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.03 Other | | 0.3727 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631677 -10.723314 -10.723314 1.6059152 -0.95337654 1.0362975 4.7348247 -10.723314 0 631700 -10.723325 -10.723325 0.065965608 0.06970167 -0.027359243 0.1555544 -10.723325 0 631800 -10.723326 -10.723326 0.019630137 -0.0027600596 0.022618716 0.039031754 -10.723326 0 631900 -10.723326 -10.723326 0.048160768 0.042548407 -0.028110863 0.13004476 -10.723326 0 632000 -10.723326 -10.723326 -0.00010992221 -0.0045165826 -0.0017134292 0.0059002452 -10.723326 0 632100 -10.723326 -10.723326 0.00056780739 0.0010365116 -0.00038340878 0.0010503194 -10.723326 0 632200 -10.723326 -10.723326 0.00010746933 -0.00031339354 0.00029160639 0.00034419513 -10.723326 0 632300 -10.723326 -10.723326 1.2528322e-06 2.7429233e-06 -1.4505942e-06 2.4661674e-06 -10.723326 0 632383 -10.723326 -10.723326 2.1169576e-09 4.7845146e-10 5.8610371e-09 1.1384254e-11 -10.723326 0 Loop time of 4.2257 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7233138535 -10.7233261535 -10.7233261535 Force two-norm initial, final = 0.0132805 2.44158e-09 Force max component initial, final = 0.0124532 5.69e-10 Final line search alpha, max atom move = 0.5 2.845e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6632 | 3.6632 | 3.6632 | 0.0 | 86.69 Neigh | 0.022502 | 0.022502 | 0.022502 | 0.0 | 0.53 Comm | 0.12315 | 0.12315 | 0.12315 | 0.0 | 2.91 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0014026 | 0.0014026 | 0.0014026 | 0.0 | 0.03 Other | | 0.4152 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632383 -10.723426 -10.723426 -0.14421234 0.035606143 -0.070827214 -0.39741596 -10.723426 0 632400 -10.723426 -10.723426 -0.15445578 -0.02676842 -0.32970797 -0.10689095 -10.723426 0 632500 -10.723427 -10.723427 -0.0059467595 -0.021068889 -0.012454357 0.015682967 -10.723427 0 632600 -10.723427 -10.723427 -0.00042210202 -0.0037642263 0.00087439864 0.0016235217 -10.723427 0 632691 -10.723427 -10.723427 4.7523552e-05 -0.00022870672 0.00024416571 0.00012711167 -10.723427 0 Loop time of 1.84 on 1 procs for 308 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7234256783 -10.723426657 -10.723426657 Force two-norm initial, final = 0.00131938 1.05193e-06 Force max component initial, final = 0.00104532 6.42226e-07 Final line search alpha, max atom move = 1 6.42226e-07 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7177 | 1.7177 | 1.7177 | 0.0 | 93.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05164 | 0.05164 | 0.05164 | 0.0 | 2.81 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.03 Other | | 0.06997 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632691 -10.724515 -10.724515 -1.6466561 1.2487112 -1.1491512 -5.0395284 -10.724515 0 632700 -10.724525 -10.724525 -0.33531826 -0.27919756 -0.053529275 -0.67322793 -10.724525 0 632800 -10.724529 -10.724529 -0.060067224 -0.096587606 -0.099519705 0.015905639 -10.724529 0 632900 -10.724529 -10.724529 -0.054264265 -0.022113961 -0.032717934 -0.1079609 -10.724529 0 633000 -10.724529 -10.724529 0.02930104 0.051680485 0.029728424 0.0064942098 -10.724529 0 633100 -10.724529 -10.724529 0.0035593959 0.00059458667 0.016548814 -0.0064652131 -10.724529 0 633200 -10.724529 -10.724529 0.00099186109 -0.00063808367 0.0053680102 -0.0017543433 -10.724529 0 633300 -10.724529 -10.724529 6.4514325e-05 2.5597151e-05 0.00033829184 -0.00017034602 -10.724529 0 633400 -10.724529 -10.724529 3.2612587e-09 2.7269707e-07 2.5861482e-07 -5.2152812e-07 -10.724529 0 633402 -10.724529 -10.724529 -9.1170489e-11 -1.4199963e-06 -4.965391e-07 1.9162619e-06 -10.724529 0 Loop time of 4.23831 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7245151013 -10.7245290611 -10.7245290611 Force two-norm initial, final = 0.0142863 7.17676e-09 Force max component initial, final = 0.0132554 5.04036e-09 Final line search alpha, max atom move = 0.5 2.52018e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6017 | 3.6017 | 3.6017 | 0.0 | 84.98 Neigh | 0.0021651 | 0.0021651 | 0.0021651 | 0.0 | 0.05 Comm | 0.164 | 0.164 | 0.164 | 0.0 | 3.87 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.00138 | 0.00138 | 0.00138 | 0.0 | 0.03 Other | | 0.4688 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 633402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633402 -10.726561 -10.726561 -3.0681056 2.4404945 -2.2105633 -9.434248 -10.726561 0 633500 -10.726608 -10.726608 -0.1780486 -0.40740487 -0.025175347 -0.10156559 -10.726608 0 633600 -10.726609 -10.726609 -0.0083584479 -0.14068519 0.027200612 0.08840924 -10.726609 0 633700 -10.726609 -10.726609 -0.085863599 -0.07476797 -0.13179888 -0.051023952 -10.726609 0 633800 -10.726609 -10.726609 0.045087779 0.070895223 0.024487048 0.039881066 -10.726609 0 633900 -10.726609 -10.726609 -0.00038920856 0.00088154782 -0.0017820895 -0.00026708403 -10.726609 0 634000 -10.726609 -10.726609 -0.00031976222 -0.00050231683 -0.00014188634 -0.00031508347 -10.726609 0 634100 -10.726609 -10.726609 1.4734144e-05 -0.00011257602 0.00029141515 -0.0001346367 -10.726609 0 634118 -10.726609 -10.726609 2.2409095e-07 5.3075511e-07 8.2627649e-07 -6.8475875e-07 -10.726609 0 Loop time of 4.3129 on 1 procs for 716 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7265610411 -10.7266090124 -10.7266090124 Force two-norm initial, final = 0.0268276 1.87597e-08 Force max component initial, final = 0.024813 4.09582e-09 Final line search alpha, max atom move = 0.5 2.04791e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6395 | 3.6395 | 3.6395 | 0.0 | 84.39 Neigh | 0.046173 | 0.046173 | 0.046173 | 0.0 | 1.07 Comm | 0.14406 | 0.14406 | 0.14406 | 0.0 | 3.34 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.021721 | 0.021721 | 0.021721 | 0.0 | 0.50 Other | | 0.4612 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634118 -10.729511 -10.729511 -4.5546264 3.543542 -3.7098152 -13.497606 -10.729511 0 634200 -10.729605 -10.729605 0.0064414769 0.44310973 -0.34806958 -0.07571571 -10.729605 0 634300 -10.729609 -10.729609 0.33473215 0.10661544 0.62837534 0.26920566 -10.729609 0 634400 -10.72961 -10.72961 -0.04918688 0.032969151 -0.11158677 -0.068943022 -10.72961 0 634500 -10.729611 -10.729611 -0.010857673 -0.010124264 -0.0095583479 -0.012890407 -10.729611 0 634600 -10.729611 -10.729611 0.0027683377 0.053030871 -0.037569174 -0.0071566832 -10.729611 0 634700 -10.729611 -10.729611 0.00020172624 0.00018437665 0.00020256996 0.0002182321 -10.729611 0 634800 -10.729611 -10.729611 -1.8858329e-05 -0.00020518499 0.00012767601 2.0933998e-05 -10.729611 0 634823 -10.729611 -10.729611 -9.8632758e-07 -5.3167725e-06 7.5771878e-06 -5.219398e-06 -10.729611 0 Loop time of 4.26282 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7295113524 -10.7296105758 -10.7296105758 Force two-norm initial, final = 0.0387516 3.95876e-08 Force max component initial, final = 0.0354955 1.99232e-08 Final line search alpha, max atom move = 0.5 9.96162e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6865 | 3.6865 | 3.6865 | 0.0 | 86.48 Neigh | 0.048269 | 0.048269 | 0.048269 | 0.0 | 1.13 Comm | 0.12364 | 0.12364 | 0.12364 | 0.0 | 2.90 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 0.03 Other | | 0.4028 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634823 -10.733262 -10.733262 -5.4160336 4.7675901 -4.319261 -16.69643 -10.733262 0 634900 -10.733412 -10.733412 -0.19400864 -0.1950473 -0.21308294 -0.17389568 -10.733412 0 635000 -10.733416 -10.733416 -0.11522115 0.035895236 -0.31807419 -0.063484503 -10.733416 0 635100 -10.733416 -10.733416 -0.0027191634 0.0036288003 -0.0067164373 -0.0050698532 -10.733416 0 635155 -10.733416 -10.733416 0.00013105483 -2.5045385e-05 0.00019935498 0.00021885489 -10.733416 0 Loop time of 2.02908 on 1 procs for 332 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7332619528 -10.7334159074 -10.7334159074 Force two-norm initial, final = 0.0480173 8.0602e-07 Force max component initial, final = 0.0438992 5.75451e-07 Final line search alpha, max atom move = 1 5.75451e-07 Iterations, force evaluations = 332 663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6177 | 1.6177 | 1.6177 | 0.0 | 79.73 Neigh | 0.085096 | 0.085096 | 0.085096 | 0.0 | 4.19 Comm | 0.089745 | 0.089745 | 0.089745 | 0.0 | 4.42 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.03 Other | | 0.2358 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 635155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635155 -10.737608 -10.737608 -5.9294856 6.3077396 -5.2497167 -18.84648 -10.737608 0 635200 -10.737803 -10.737803 -0.26901433 -0.44075071 0.32865511 -0.69494738 -10.737803 0 635300 -10.737808 -10.737808 -3.7656992e-06 -0.0014952648 -0.0048483188 0.0063322864 -10.737808 0 635400 -10.737808 -10.737808 0.0023983102 0.0027187892 0.0010286916 0.0034474499 -10.737808 0 635500 -10.737808 -10.737808 0.00018285949 0.00066467081 0.00069418897 -0.00081028131 -10.737808 0 635510 -10.737808 -10.737808 -1.6646716e-06 2.865151e-06 -5.96575e-06 -1.8934157e-06 -10.737808 0 Loop time of 2.14829 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7376083104 -10.7378080547 -10.7378080547 Force two-norm initial, final = 0.055128 2.77823e-07 Force max component initial, final = 0.049541 6.02461e-08 Final line search alpha, max atom move = 0.5 3.01231e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6922 | 1.6922 | 1.6922 | 0.0 | 78.77 Neigh | 0.044219 | 0.044219 | 0.044219 | 0.0 | 2.06 Comm | 0.070517 | 0.070517 | 0.070517 | 0.0 | 3.28 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.03 Other | | 0.3405 | | | 15.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635510 -10.742217 -10.742217 -6.2427931 7.0129111 -6.1521078 -19.589183 -10.742217 0 635600 -10.742435 -10.742435 0.10232267 0.096812686 0.011294561 0.19886078 -10.742435 0 635700 -10.742437 -10.742437 0.081493403 0.22189686 0.034358697 -0.011775344 -10.742437 0 635800 -10.742437 -10.742437 0.000449614 0.0005395824 0.00040879275 0.00040046684 -10.742437 0 635878 -10.742437 -10.742437 0.0010445699 0.0010147256 0.0015895761 0.00052940795 -10.742437 0 Loop time of 2.28323 on 1 procs for 368 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7422173644 -10.7424368239 -10.7424368239 Force two-norm initial, final = 0.058159 5.18161e-06 Force max component initial, final = 0.0514806 4.17682e-06 Final line search alpha, max atom move = 1 4.17682e-06 Iterations, force evaluations = 368 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.875 | 1.875 | 1.875 | 0.0 | 82.12 Neigh | 0.095578 | 0.095578 | 0.095578 | 0.0 | 4.19 Comm | 0.11224 | 0.11224 | 0.11224 | 0.0 | 4.92 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.03 Other | | 0.1997 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 635878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635878 -10.746574 -10.746574 -5.8407007 7.6155097 -6.9838817 -18.15373 -10.746574 0 635900 -10.746742 -10.746742 -0.94556101 -1.0749798 -1.0146758 -0.74702746 -10.746742 0 636000 -10.746765 -10.746765 -0.27463964 -0.1426398 -0.48570037 -0.19557877 -10.746765 0 636100 -10.746765 -10.746765 -0.066322408 -0.015578752 -0.092943556 -0.090444916 -10.746765 0 636200 -10.746765 -10.746765 -0.028138724 0.0078568347 -0.062893008 -0.029379999 -10.746765 0 636300 -10.746765 -10.746765 0.00040307146 0.00045784829 0.00081546959 -6.4103505e-05 -10.746765 0 636400 -10.746765 -10.746765 1.8544487e-06 5.0017598e-05 0.00013862677 -0.00018308102 -10.746765 0 636420 -10.746765 -10.746765 -0.00027479639 -0.00027070683 -0.00022078037 -0.00033290195 -10.746765 0 Loop time of 3.27396 on 1 procs for 542 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7465742032 -10.7467651716 -10.7467651716 Force two-norm initial, final = 0.0559181 1.2919e-06 Force max component initial, final = 0.0476961 8.74714e-07 Final line search alpha, max atom move = 1 8.74714e-07 Iterations, force evaluations = 542 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8882 | 2.8882 | 2.8882 | 0.0 | 88.22 Neigh | 0.04914 | 0.04914 | 0.04914 | 0.0 | 1.50 Comm | 0.097411 | 0.097411 | 0.097411 | 0.0 | 2.98 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.03 Other | | 0.238 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 636420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636420 -10.749963 -10.749963 -4.313747 8.0786626 -7.2182778 -13.801626 -10.749963 0 636500 -10.750073 -10.750073 0.38203493 0.28295762 0.32027468 0.5428725 -10.750073 0 636600 -10.750077 -10.750077 0.26711684 0.32603583 0.37337907 0.10193561 -10.750077 0 636700 -10.750077 -10.750077 -0.09149614 -0.17919442 -0.082130502 -0.013163498 -10.750077 0 636800 -10.750077 -10.750077 0.025893463 0.032390744 0.029289506 0.01600014 -10.750077 0 636900 -10.750077 -10.750077 -0.011708449 -0.0061150693 -0.0096992786 -0.019310999 -10.750077 0 637000 -10.750077 -10.750077 -0.00043691309 0.00061216865 -0.0016250828 -0.00029782513 -10.750077 0 637100 -10.750077 -10.750077 -0.00010357592 -6.6363815e-05 -0.00036278909 0.00011842514 -10.750077 0 637108 -10.750077 -10.750077 -2.7435038e-05 -3.7406043e-05 -3.2171429e-05 -1.2727642e-05 -10.750077 0 Loop time of 4.11653 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7499634877 -10.7500774867 -10.7500774867 Force two-norm initial, final = 0.0468234 1.63746e-07 Force max component initial, final = 0.0362534 9.82168e-08 Final line search alpha, max atom move = 1 9.82168e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.64 | 3.64 | 3.64 | 0.0 | 88.42 Neigh | 0.0042183 | 0.0042183 | 0.0042183 | 0.0 | 0.10 Comm | 0.12262 | 0.12262 | 0.12262 | 0.0 | 2.98 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0013168 | 0.0013168 | 0.0013168 | 0.0 | 0.03 Other | | 0.3482 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 637108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637108 -10.751537 -10.751537 -1.9220257 7.6445188 -7.0859349 -6.3246611 -10.751537 0 637200 -10.751567 -10.751567 0.060884391 0.028008766 0.045630096 0.10901431 -10.751567 0 637300 -10.751567 -10.751567 0.077939098 0.049794255 -0.035043464 0.2190665 -10.751567 0 637400 -10.751568 -10.751568 0.04466379 -0.0099306779 0.037919956 0.10600209 -10.751568 0 637500 -10.751568 -10.751568 0.00049125522 -9.1898866e-05 0.0013695824 0.00019608211 -10.751568 0 637600 -10.751568 -10.751568 0.00181531 0.0029147053 0.00085579344 0.0016754312 -10.751568 0 637700 -10.751568 -10.751568 5.1896599e-06 4.7186907e-06 5.1149023e-06 5.7353868e-06 -10.751568 0 637800 -10.751568 -10.751568 4.4762083e-07 -1.3030217e-06 1.5270491e-06 1.1188351e-06 -10.751568 0 637900 -10.751568 -10.751568 3.5513703e-07 4.7720272e-07 2.3835825e-07 3.498501e-07 -10.751568 0 638000 -10.751568 -10.751568 -1.7207803e-10 -2.1609502e-10 -1.4535012e-10 -1.5478896e-10 -10.751568 0 638011 -10.751568 -10.751568 1.4101865e-11 1.7507688e-11 -8.6018223e-12 3.3399728e-11 -10.751568 0 Loop time of 5.35258 on 1 procs for 903 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7515371767 -10.7515675442 -10.7515675442 Force two-norm initial, final = 0.0322814 1.93782e-13 Force max component initial, final = 0.020077 8.77217e-14 Final line search alpha, max atom move = 1 8.77217e-14 Iterations, force evaluations = 903 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3451 | 4.3451 | 4.3451 | 0.0 | 81.18 Neigh | 0.023519 | 0.023519 | 0.023519 | 0.0 | 0.44 Comm | 0.21961 | 0.21961 | 0.21961 | 0.0 | 4.10 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.01 Modify | 0.038398 | 0.038398 | 0.038398 | 0.0 | 0.72 Other | | 0.7257 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 638011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638011 -10.750595 -10.750595 1.4682099 6.7522208 -6.3858797 4.0382886 -10.750595 0 638100 -10.750612 -10.750612 0.19352067 0.41079132 0.32839164 -0.15862094 -10.750612 0 638200 -10.750612 -10.750612 0.0015821615 0.0017109146 -0.0018412711 0.0048768409 -10.750612 0 638300 -10.750612 -10.750612 0.0010202891 0.00068066974 0.00038583671 0.0019943608 -10.750612 0 638371 -10.750612 -10.750612 1.8745298e-07 -5.3164761e-06 1.7369143e-06 4.1419208e-06 -10.750612 0 Loop time of 2.13118 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7505949632 -10.7506119002 -10.7506119002 Force two-norm initial, final = 0.0267895 9.16545e-08 Force max component initial, final = 0.0177323 1.77048e-08 Final line search alpha, max atom move = 0.5 8.85242e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4813 | 1.4813 | 1.4813 | 0.0 | 69.51 Neigh | 0.0020728 | 0.0020728 | 0.0020728 | 0.0 | 0.10 Comm | 0.15567 | 0.15567 | 0.15567 | 0.0 | 7.30 Output | 0.020529 | 0.020529 | 0.020529 | 0.0 | 0.96 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.03 Other | | 0.4709 | | | 22.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 638371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638371 -10.746882 -10.746882 5.2747003 5.1560711 -5.1913586 15.859388 -10.746882 0 638400 -10.74701 -10.74701 0.48100485 0.42353911 0.53551219 0.48396326 -10.74701 0 638500 -10.747019 -10.747019 -0.13959551 -0.25898151 -0.32569009 0.16588507 -10.747019 0 638600 -10.74702 -10.74702 -0.035762081 -0.1322928 0.054638161 -0.0296316 -10.74702 0 638700 -10.74702 -10.74702 0.11459159 0.20391833 0.10821822 0.03163821 -10.74702 0 638800 -10.74702 -10.74702 0.0031941023 0.0067552543 0.0052478451 -0.0024207925 -10.74702 0 638900 -10.74702 -10.74702 0.00055766234 0.0012638925 0.00079097953 -0.00038188501 -10.74702 0 639000 -10.74702 -10.74702 0.00011508753 0.0003105692 0.00041026266 -0.00037556926 -10.74702 0 639077 -10.74702 -10.74702 -3.2371271e-09 2.7224297e-07 -2.3813246e-07 -4.3821888e-08 -10.74702 0 Loop time of 4.17576 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7468816662 -10.7470198763 -10.7470198763 Force two-norm initial, final = 0.0468789 1.52909e-08 Force max component initial, final = 0.041651 4.41078e-09 Final line search alpha, max atom move = 0.5 2.20539e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7511 | 3.7511 | 3.7511 | 0.0 | 89.83 Neigh | 0.023659 | 0.023659 | 0.023659 | 0.0 | 0.57 Comm | 0.066088 | 0.066088 | 0.066088 | 0.0 | 1.58 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 0.03 Other | | 0.3333 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 639077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639077 -10.740769 -10.740769 8.7888243 3.096004 -3.7348699 27.005339 -10.740769 0 639100 -10.741104 -10.741104 3.6935923 0.40175872 5.0153293 5.6636889 -10.741104 0 639200 -10.741141 -10.741141 -0.00097492444 -0.034204545 0.041302347 -0.010022575 -10.741141 0 639300 -10.741141 -10.741141 0.010561778 0.1633343 -0.1153283 -0.016320665 -10.741141 0 639400 -10.741141 -10.741141 0.056689094 0.027549963 0.083707299 0.05881002 -10.741141 0 639500 -10.741141 -10.741141 -0.0019269216 -0.0018504851 0.0067765708 -0.010706851 -10.741141 0 639600 -10.741141 -10.741141 0.0034907269 0.00037355388 0.0017726426 0.0083259842 -10.741141 0 639700 -10.741141 -10.741141 -0.0014660848 -0.0014725581 -0.0011096729 -0.0018160234 -10.741141 0 639767 -10.741141 -10.741141 -0.0003272742 -0.00036103419 0.0010591111 -0.0016798996 -10.741141 0 Loop time of 4.17427 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 = -10.7407688182 -10.7411408877 -10.7411408877 Force two-norm initial, final = 0.0738515 5.35745e-06 Force max component initial, final = 0.0709363 4.41223e-06 Final line search alpha, max atom move = 1 4.41223e-06 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6281 | 3.6281 | 3.6281 | 0.0 | 86.92 Neigh | 0.027967 | 0.027967 | 0.027967 | 0.0 | 0.67 Comm | 0.10703 | 0.10703 | 0.10703 | 0.0 | 2.56 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0013533 | 0.0013533 | 0.0013533 | 0.0 | 0.03 Other | | 0.4096 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 639767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639767 -10.733095 -10.733095 11.387664 0.97091633 -2.3126687 35.504744 -10.733095 0 639800 -10.733673 -10.733673 -0.13618771 -0.64549552 1.1930354 -0.95610302 -10.733673 0 639900 -10.73371 -10.73371 0.3327951 0.10712093 0.43142023 0.45984414 -10.73371 0 640000 -10.733711 -10.733711 0.066747217 0.22964655 0.12541652 -0.15482142 -10.733711 0 640100 -10.733711 -10.733711 -0.14465617 -0.028356493 -0.2029236 -0.20268843 -10.733711 0 640200 -10.733712 -10.733712 0.013581642 -0.002234472 0.01593591 0.02704349 -10.733712 0 640300 -10.733712 -10.733712 0.00049641889 0.001244347 0.0029384629 -0.0026935532 -10.733712 0 640400 -10.733712 -10.733712 0.00056799977 -4.4887927e-05 0.0012886146 0.00046027267 -10.733712 0 640500 -10.733712 -10.733712 0.00092692752 -0.00058121 0.0018554993 0.0015064933 -10.733712 0 640600 -10.733712 -10.733712 1.2848131e-06 -5.1319515e-06 7.323718e-07 8.254019e-06 -10.733712 0 640700 -10.733712 -10.733712 -4.3472914e-10 1.4937576e-08 -3.3766849e-08 1.7525086e-08 -10.733712 0 640786 -10.733712 -10.733712 -4.053773e-09 -5.1130821e-10 -1.8973687e-09 -9.7526421e-09 -10.733712 0 Loop time of 6.10511 on 1 procs for 1019 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7330954632 -10.7337119064 -10.7337119064 Force two-norm initial, final = 0.0958293 2.61711e-11 Force max component initial, final = 0.0932912 2.56229e-11 Final line search alpha, max atom move = 1 2.56229e-11 Iterations, force evaluations = 1019 2037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3934 | 5.3934 | 5.3934 | 0.0 | 88.34 Neigh | 0.073705 | 0.073705 | 0.073705 | 0.0 | 1.21 Comm | 0.1756 | 0.1756 | 0.1756 | 0.0 | 2.88 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.01 Modify | 0.0019774 | 0.0019774 | 0.0019774 | 0.0 | 0.03 Other | | 0.46 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 640786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640786 -10.724795 -10.724795 12.797419 -0.8430004 -1.1474652 40.382724 -10.724795 0 640800 -10.725441 -10.725441 -1.9605477 10.237854 -12.841052 -3.2784453 -10.725441 0 640900 -10.725563 -10.725563 -0.77129374 -1.8030847 -0.65640393 0.1456074 -10.725563 0 641000 -10.725568 -10.725568 0.041314001 0.19964509 -0.099195947 0.023492864 -10.725568 0 641100 -10.725568 -10.725568 0.026998155 -0.013305393 0.063232995 0.031066863 -10.725568 0 641200 -10.725568 -10.725568 0.0033866013 0.0024420685 0.0069470486 0.00077068688 -10.725568 0 641300 -10.725568 -10.725568 -0.0027158016 -0.00066036289 -0.0068948711 -0.00059217075 -10.725568 0 641400 -10.725568 -10.725568 0.0026589904 0.0043260818 0.0022800434 0.0013708459 -10.725568 0 641500 -10.725568 -10.725568 0.0005007253 -0.0010777573 0.000751529 0.0018284042 -10.725568 0 641600 -10.725568 -10.725568 5.0348472e-05 3.9911506e-05 3.5337749e-05 7.5796161e-05 -10.725568 0 641623 -10.725568 -10.725568 2.3837237e-06 4.2741198e-06 5.2129788e-06 -2.3359274e-06 -10.725568 0 Loop time of 5.04268 on 1 procs for 837 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7247946577 -10.7255684573 -10.7255684573 Force two-norm initial, final = 0.108773 2.34169e-08 Force max component initial, final = 0.106152 1.37093e-08 Final line search alpha, max atom move = 0.5 6.85463e-09 Iterations, force evaluations = 837 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2741 | 4.2741 | 4.2741 | 0.0 | 84.76 Neigh | 0.086869 | 0.086869 | 0.086869 | 0.0 | 1.72 Comm | 0.18124 | 0.18124 | 0.18124 | 0.0 | 3.59 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Modify | 0.0016227 | 0.0016227 | 0.0016227 | 0.0 | 0.03 Other | | 0.4985 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 641623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641623 -10.716607 -10.716607 12.99566 -2.2259155 -0.48675526 41.699651 -10.716607 0 641700 -10.71741 -10.71741 1.3120934 1.4996984 3.1740263 -0.7374444 -10.71741 0 641800 -10.717417 -10.717417 0.087295141 0.13260722 0.12117743 0.0081007685 -10.717417 0 641900 -10.717417 -10.717417 0.0011938414 0.001283474 -0.0057316094 0.0080296595 -10.717417 0 642000 -10.717417 -10.717417 -0.0016044178 -0.0028024121 -0.0010327693 -0.00097807192 -10.717417 0 642049 -10.717417 -10.717417 0.00054465189 -0.0013249954 0.00027689501 0.0026820561 -10.717417 0 Loop time of 2.59595 on 1 procs for 426 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7166067131 -10.7174172186 -10.7174172186 Force two-norm initial, final = 0.11239 7.94464e-06 Force max component initial, final = 0.109668 7.05312e-06 Final line search alpha, max atom move = 1 7.05312e-06 Iterations, force evaluations = 426 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0313 | 2.0313 | 2.0313 | 0.0 | 78.25 Neigh | 0.10571 | 0.10571 | 0.10571 | 0.0 | 4.07 Comm | 0.11801 | 0.11801 | 0.11801 | 0.0 | 4.55 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.00 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.03 Other | | 0.34 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 642049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642049 -10.709007 -10.709007 12.343951 -3.0632733 -0.15578525 40.250912 -10.709007 0 642100 -10.709728 -10.709728 -1.1086799 -3.4009374 1.3596368 -1.2847389 -10.709728 0 642200 -10.709751 -10.709751 -0.39932695 -0.3815911 0.35804587 -1.1744356 -10.709751 0 642300 -10.709753 -10.709753 -0.048451846 -0.01795926 0.040776307 -0.16817259 -10.709753 0 642400 -10.709753 -10.709753 -0.06671563 -0.045451178 -0.095822377 -0.058873334 -10.709753 0 642500 -10.709753 -10.709753 0.03404505 0.055938909 0.049401304 -0.0032050632 -10.709753 0 642600 -10.709753 -10.709753 -0.034930588 -0.0077256117 -0.050760742 -0.046305411 -10.709753 0 642700 -10.709753 -10.709753 0.0066376751 0.00041409873 0.0069887444 0.012510182 -10.709753 0 642800 -10.709753 -10.709753 3.4121985e-05 1.9831573e-05 0.00034365557 -0.00026112119 -10.709753 0 642845 -10.709753 -10.709753 0.00032763174 0.00025521214 8.8907425e-05 0.00063877566 -10.709753 0 Loop time of 4.83283 on 1 procs for 796 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7090068964 -10.7097534107 -10.7097534107 Force two-norm initial, final = 0.108615 1.8736e-06 Force max component initial, final = 0.105913 1.68072e-06 Final line search alpha, max atom move = 1 1.68072e-06 Iterations, force evaluations = 796 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.076 | 4.076 | 4.076 | 0.0 | 84.34 Neigh | 0.068929 | 0.068929 | 0.068929 | 0.0 | 1.43 Comm | 0.16768 | 0.16768 | 0.16768 | 0.0 | 3.47 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.001591 | 0.001591 | 0.001591 | 0.0 | 0.03 Other | | 0.5183 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642845 -10.707935 -10.707935 2.7712609 0.56234896 -1.2691996 9.0206334 -10.707935 0 642900 -10.707971 -10.707971 0.10827832 -0.31783125 0.75059828 -0.10793208 -10.707971 0 643000 -10.707975 -10.707975 0.31454328 0.20761537 0.40410964 0.33190483 -10.707975 0 643100 -10.707975 -10.707975 -0.035713697 0.0075726376 -0.035665341 -0.079048389 -10.707975 0 643200 -10.707975 -10.707975 0.0044445281 0.0042800036 0.0045968589 0.0044567219 -10.707975 0 643300 -10.707975 -10.707975 -0.0011013572 -0.0031212268 -0.00072671118 0.00054386641 -10.707975 0 643400 -10.707975 -10.707975 -0.00087547383 -0.001604577 -0.0017095479 0.00068770337 -10.707975 0 643422 -10.707975 -10.707975 -0.00064478592 -0.0014810719 -0.00088521663 0.0004319308 -10.707975 0 Loop time of 3.46716 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7079346894 -10.7079753542 -10.7079753542 Force two-norm initial, final = 0.024551 4.7443e-06 Force max component initial, final = 0.0237483 3.89964e-06 Final line search alpha, max atom move = 1 3.89964e-06 Iterations, force evaluations = 577 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0688 | 3.0688 | 3.0688 | 0.0 | 88.51 Neigh | 0.024672 | 0.024672 | 0.024672 | 0.0 | 0.71 Comm | 0.081879 | 0.081879 | 0.081879 | 0.0 | 2.36 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.021482 | 0.021482 | 0.021482 | 0.0 | 0.62 Other | | 0.2701 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 643422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643422 -10.700422 -10.700422 11.577076 -3.3787721 0.25356669 37.856432 -10.700422 0 643500 -10.701066 -10.701066 0.54856192 0.40301412 0.70723814 0.5354335 -10.701066 0 643600 -10.701072 -10.701072 0.16366871 0.035361693 0.12990953 0.3257349 -10.701072 0 643700 -10.701072 -10.701072 0.11265343 0.06229501 0.087865577 0.18779969 -10.701072 0 643800 -10.701072 -10.701072 -0.0033831561 -0.0066031378 0.002567827 -0.0061141574 -10.701072 0 643900 -10.701072 -10.701072 -0.00012744802 0.00058625261 -0.0014208021 0.00045220542 -10.701072 0 644000 -10.701072 -10.701072 0.00020013408 -0.00037288883 0.00054565625 0.00042763483 -10.701072 0 644100 -10.701072 -10.701072 7.8178231e-05 0.00022374184 -0.00023400205 0.0002447949 -10.701072 0 644130 -10.701072 -10.701072 -6.4996023e-06 -8.350149e-06 -6.572944e-06 -4.5757139e-06 -10.701072 0 Loop time of 4.31953 on 1 procs for 708 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7004220806 -10.70107247 -10.70107247 Force two-norm initial, final = 0.102218 1.09315e-07 Force max component initial, final = 0.0996759 2.37718e-08 Final line search alpha, max atom move = 0.5 1.18859e-08 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3083 | 3.3083 | 3.3083 | 0.0 | 76.59 Neigh | 0.094623 | 0.094623 | 0.094623 | 0.0 | 2.19 Comm | 0.22239 | 0.22239 | 0.22239 | 0.0 | 5.15 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.021762 | 0.021762 | 0.021762 | 0.0 | 0.50 Other | | 0.6722 | | | 15.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 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 : 644130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644130 -10.694649 -10.694649 10.262215 -2.8798463 0.40610912 33.260382 -10.694649 0 644200 -10.695132 -10.695132 -0.0030873856 -0.4513539 -0.040404397 0.48249614 -10.695132 0 644300 -10.695147 -10.695147 -0.086852828 -0.006547717 -0.25617001 0.002159241 -10.695147 0 644400 -10.695154 -10.695154 0.087922167 -0.1471474 0.1956241 0.2152898 -10.695154 0 644500 -10.695154 -10.695154 -0.064521807 -0.0013568302 -0.073833595 -0.118375 -10.695154 0 644600 -10.695154 -10.695154 -0.0036364008 -0.014151038 -0.0032066968 0.0064485325 -10.695154 0 644700 -10.695154 -10.695154 0.014839473 0.017465496 0.011195327 0.015857598 -10.695154 0 644800 -10.695154 -10.695154 -0.00095923695 0.00057431781 0.0015772453 -0.005029274 -10.695154 0 644900 -10.695154 -10.695154 4.1979629e-05 0.00051919937 -0.00024610631 -0.00014715417 -10.695154 0 645000 -10.695154 -10.695154 -5.265721e-06 -2.2943726e-06 -7.4122173e-06 -6.090573e-06 -10.695154 0 645004 -10.695154 -10.695154 -2.1446728e-06 5.1444919e-07 -4.0745643e-06 -2.8739033e-06 -10.695154 0 Loop time of 5.2546 on 1 procs for 874 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6946492652 -10.6951541815 -10.6951541815 Force two-norm initial, final = 0.0897887 1.52843e-08 Force max component initial, final = 0.087619 1.07381e-08 Final line search alpha, max atom move = 1 1.07381e-08 Iterations, force evaluations = 874 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4696 | 4.4696 | 4.4696 | 0.0 | 85.06 Neigh | 0.086143 | 0.086143 | 0.086143 | 0.0 | 1.64 Comm | 0.1702 | 0.1702 | 0.1702 | 0.0 | 3.24 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.01 Modify | 0.0016997 | 0.0016997 | 0.0016997 | 0.0 | 0.03 Other | | 0.5266 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 645004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645004 -10.689878 -10.689878 8.4326989 -2.8178726 0.42152953 27.69444 -10.689878 0 645100 -10.690234 -10.690234 -0.02247711 -0.12823436 -0.030258918 0.091061949 -10.690234 0 645200 -10.690236 -10.690236 -0.029698053 -0.066459255 0.01489471 -0.037529612 -10.690236 0 645300 -10.690236 -10.690236 0.0016957634 0.0052221431 -0.0069505349 0.0068156819 -10.690236 0 645400 -10.690236 -10.690236 0.00014865978 -0.00066412203 0.00091230023 0.00019780115 -10.690236 0 645500 -10.690236 -10.690236 -7.2456718e-06 -8.2622554e-05 -0.00015742372 0.00021830926 -10.690236 0 645525 -10.690236 -10.690236 0.00056756709 0.00076058808 0.00055701081 0.00038510239 -10.690236 0 Loop time of 3.20513 on 1 procs for 521 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6898781818 -10.6902359372 -10.6902359372 Force two-norm initial, final = 0.0748966 2.74298e-06 Force max component initial, final = 0.0729905 2.00549e-06 Final line search alpha, max atom move = 1 2.00549e-06 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8556 | 2.8556 | 2.8556 | 0.0 | 89.09 Neigh | 0.071835 | 0.071835 | 0.071835 | 0.0 | 2.24 Comm | 0.11739 | 0.11739 | 0.11739 | 0.0 | 3.66 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.03 Other | | 0.1591 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 20 Dangerous builds = 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 : 645525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645525 -10.686065 -10.686065 6.7898992 -2.4132508 0.40541199 22.377536 -10.686065 0 645600 -10.686304 -10.686304 0.073041685 0.40849712 -0.17046593 -0.018906131 -10.686304 0 645700 -10.686305 -10.686305 0.048272184 0.058995912 0.038512097 0.047308543 -10.686305 0 645800 -10.686305 -10.686305 0.015703588 0.090452675 0.028893985 -0.072235896 -10.686305 0 645900 -10.686305 -10.686305 -0.00042969067 0.0033160811 -0.0011349205 -0.0034702326 -10.686305 0 646000 -10.686305 -10.686305 0.00051832746 0.0010678531 -0.010719865 0.011206994 -10.686305 0 646100 -10.686305 -10.686305 6.0153497e-05 2.3282568e-05 5.2317864e-05 0.00010486006 -10.686305 0 646104 -10.686305 -10.686305 5.9169529e-05 -5.5771913e-05 6.0122079e-05 0.00017315842 -10.686305 0 Loop time of 3.51573 on 1 procs for 579 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6860649438 -10.6863052489 -10.6863052489 Force two-norm initial, final = 0.0605635 5.25146e-07 Force max component initial, final = 0.0590011 4.56557e-07 Final line search alpha, max atom move = 1 4.56557e-07 Iterations, force evaluations = 579 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1044 | 3.1044 | 3.1044 | 0.0 | 88.30 Neigh | 0.048364 | 0.048364 | 0.048364 | 0.0 | 1.38 Comm | 0.1396 | 0.1396 | 0.1396 | 0.0 | 3.97 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.03 Other | | 0.222 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 14 Dangerous builds = 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 : 646104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646104 -10.683174 -10.683174 4.9756985 -2.1081495 0.3326653 16.70258 -10.683174 0 646200 -10.683311 -10.683311 -0.098258862 -0.093766942 -0.088833024 -0.11217662 -10.683311 0 646300 -10.683312 -10.683312 0.097733015 0.077758392 0.09201763 0.12342302 -10.683312 0 646400 -10.683312 -10.683312 -0.023369119 -0.028419542 -0.030177465 -0.01151035 -10.683312 0 646500 -10.683312 -10.683312 1.0547329e-05 0.0001530293 0.00020606456 -0.00032745187 -10.683312 0 646600 -10.683312 -10.683312 0.0035624273 0.0016779328 0.0024715959 0.0065377531 -10.683312 0 646700 -10.683312 -10.683312 -0.00032626038 -0.0012328878 -0.00092045735 0.0011745641 -10.683312 0 646800 -10.683312 -10.683312 -0.00056781167 -0.00057782892 -0.00050570138 -0.0006199047 -10.683312 0 646810 -10.683312 -10.683312 -5.1875169e-08 -2.1271457e-06 1.7765956e-06 1.949246e-07 -10.683312 0 Loop time of 4.24176 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6831742882 -10.6833119701 -10.6833119701 Force two-norm initial, final = 0.0453338 1.17656e-07 Force max component initial, final = 0.0440533 3.66916e-08 Final line search alpha, max atom move = 0.5 1.83458e-08 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6088 | 3.6088 | 3.6088 | 0.0 | 85.08 Neigh | 0.023631 | 0.023631 | 0.023631 | 0.0 | 0.56 Comm | 0.13969 | 0.13969 | 0.13969 | 0.0 | 3.29 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0014076 | 0.0014076 | 0.0014076 | 0.0 | 0.03 Other | | 0.468 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 646810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646810 -10.681152 -10.681152 3.7186424 -1.1954671 0.32238847 12.029006 -10.681152 0 646900 -10.681222 -10.681222 -0.12630666 -0.31970392 -0.15718187 0.097965821 -10.681222 0 647000 -10.681223 -10.681223 -0.12900669 -0.15110785 -0.071020495 -0.16489171 -10.681223 0 647100 -10.681223 -10.681223 -0.12612428 -0.14573321 0.0052025265 -0.23784216 -10.681223 0 647200 -10.681223 -10.681223 -0.027654422 -0.012369544 0.0088381577 -0.07943188 -10.681223 0 647300 -10.681223 -10.681223 -0.00046450188 -0.00034558074 -0.001229979 0.00018205414 -10.681223 0 647373 -10.681223 -10.681223 0.00030699505 -3.0283685e-05 0.00055310538 0.00039816345 -10.681223 0 Loop time of 3.39191 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 = -10.6811520526 -10.681223372 -10.681223372 Force two-norm initial, final = 0.032545 1.80231e-06 Force max component initial, final = 0.0317348 1.45944e-06 Final line search alpha, max atom move = 1 1.45944e-06 Iterations, force evaluations = 563 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1089 | 3.1089 | 3.1089 | 0.0 | 91.66 Neigh | 0.024633 | 0.024633 | 0.024633 | 0.0 | 0.73 Comm | 0.057028 | 0.057028 | 0.057028 | 0.0 | 1.68 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.03 Other | | 0.2001 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 Neighbor list builds = 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 : 647373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647373 -10.679973 -10.679973 2.0124971 -0.99688702 0.10616309 6.9282152 -10.679973 0 647400 -10.679995 -10.679995 -0.0047790525 0.41602589 -0.56903429 0.13867124 -10.679995 0 647500 -10.679998 -10.679998 0.013101997 0.022698887 0.0094738812 0.0071332218 -10.679998 0 647600 -10.679998 -10.679998 -0.015486989 -0.012399967 -0.016958311 -0.017102689 -10.679998 0 647700 -10.679998 -10.679998 0.0056695243 0.008305735 0.0026832506 0.0060195874 -10.679998 0 647800 -10.679998 -10.679998 -0.0017300933 -0.0047984088 0.0012555352 -0.0016474064 -10.679998 0 647816 -10.679998 -10.679998 0.0013638017 0.0019891222 0.0010906474 0.0010116355 -10.679998 0 Loop time of 2.65851 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6799729675 -10.6799976312 -10.6799976312 Force two-norm initial, final = 0.0188468 6.84845e-06 Force max component initial, final = 0.0182814 5.24931e-06 Final line search alpha, max atom move = 1 5.24931e-06 Iterations, force evaluations = 443 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3622 | 2.3622 | 2.3622 | 0.0 | 88.85 Neigh | 0.019616 | 0.019616 | 0.019616 | 0.0 | 0.74 Comm | 0.068908 | 0.068908 | 0.068908 | 0.0 | 2.59 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.03 Other | | 0.2068 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 647816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647816 -10.679621 -10.679621 0.54174567 -0.45444743 0.0095679144 2.0701165 -10.679621 0 647900 -10.679623 -10.679623 -0.0051297692 0.0064873666 0.016431585 -0.038308259 -10.679623 0 648000 -10.679623 -10.679623 0.0031778782 0.012208985 0.0051301285 -0.0078054792 -10.679623 0 648100 -10.679623 -10.679623 0.0025631643 0.0027991534 0.00257781 0.0023125294 -10.679623 0 648171 -10.679623 -10.679623 -1.3357412e-07 -2.3462954e-05 2.2117732e-05 9.4449907e-07 -10.679623 0 Loop time of 2.11839 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.679620517 -10.6796234784 -10.6796234784 Force two-norm initial, final = 0.00573907 2.18214e-07 Force max component initial, final = 0.00546299 6.19204e-08 Final line search alpha, max atom move = 0.5 3.09602e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8751 | 1.8751 | 1.8751 | 0.0 | 88.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073599 | 0.073599 | 0.073599 | 0.0 | 3.47 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.03 Other | | 0.1688 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648171 -10.680085 -10.680085 -0.68609596 0.47845056 0.015724669 -2.5524631 -10.680085 0 648200 -10.680089 -10.680089 0.063635596 0.0079701363 0.063883258 0.11905339 -10.680089 0 648300 -10.680089 -10.680089 0.014022679 0.01016733 0.012736179 0.01916453 -10.680089 0 648400 -10.680089 -10.680089 0.0022285042 0.0032210526 0.0042386183 -0.00077415846 -10.680089 0 648500 -10.680089 -10.680089 0.0023170925 0.0040675852 0.0033428239 -0.00045913148 -10.680089 0 648600 -10.680089 -10.680089 -0.00013452829 -0.0015163074 -0.0015352697 0.0026479921 -10.680089 0 648700 -10.680089 -10.680089 -0.0002953768 -0.00078336145 -0.00076624063 0.00066347169 -10.680089 0 648800 -10.680089 -10.680089 -0.0011588834 -0.0017831186 -0.001848002 0.00015447026 -10.680089 0 648882 -10.680089 -10.680089 -5.0930858e-07 3.2876697e-05 2.5632877e-05 -6.0037499e-05 -10.680089 0 Loop time of 4.24633 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6800849214 -10.6800890632 -10.6800890632 Force two-norm initial, final = 0.00701602 2.67625e-07 Force max component initial, final = 0.00673609 1.58443e-07 Final line search alpha, max atom move = 0.5 7.92213e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.452 | 3.452 | 3.452 | 0.0 | 81.29 Neigh | 0.021367 | 0.021367 | 0.021367 | 0.0 | 0.50 Comm | 0.24977 | 0.24977 | 0.24977 | 0.0 | 5.88 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.03 Other | | 0.5216 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648882 -10.681382 -10.681382 -1.8987459 1.035966 0.074891735 -6.8070953 -10.681382 0 648900 -10.681405 -10.681405 0.61205523 -0.50397873 1.068344 1.2718004 -10.681405 0 649000 -10.681408 -10.681408 0.0077167983 0.00021172768 0.01523798 0.007700687 -10.681408 0 649100 -10.681408 -10.681408 0.0022319096 0.0094077888 -0.0093388801 0.0066268202 -10.681408 0 649200 -10.681408 -10.681408 0.00014797426 0.00025006941 1.9377609e-05 0.00017447578 -10.681408 0 649237 -10.681408 -10.681408 2.4632156e-08 -7.6147895e-08 3.6773504e-07 -2.1769068e-07 -10.681408 0 Loop time of 2.121 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.6813824564 -10.6814083875 -10.6814083875 Force two-norm initial, final = 0.0185642 1.68528e-07 Force max component initial, final = 0.0179636 5.46068e-08 Final line search alpha, max atom move = 0.5 2.73034e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6673 | 1.6673 | 1.6673 | 0.0 | 78.61 Neigh | 0.022526 | 0.022526 | 0.022526 | 0.0 | 1.06 Comm | 0.053459 | 0.053459 | 0.053459 | 0.0 | 2.52 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.03 Other | | 0.3769 | | | 17.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 649237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649237 -10.683524 -10.683524 -3.586936 0.99398797 -0.21955712 -11.535239 -10.683524 0 649300 -10.683598 -10.683598 -0.075323137 -0.080660765 -0.12939387 -0.015914772 -10.683598 0 649400 -10.683599 -10.683599 -0.036353156 -0.06548095 -0.099825243 0.056246726 -10.683599 0 649500 -10.683599 -10.683599 -0.0095519239 -0.010497398 -0.0038825733 -0.014275801 -10.683599 0 649592 -10.683599 -10.683599 -2.1281814e-07 -7.2078488e-06 4.4179986e-06 2.1513957e-06 -10.683599 0 Loop time of 2.17478 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6835242595 -10.6835989181 -10.6835989181 Force two-norm initial, final = 0.0311956 3.07563e-07 Force max component initial, final = 0.0304377 9.88075e-08 Final line search alpha, max atom move = 0.5 4.94038e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8306 | 1.8306 | 1.8306 | 0.0 | 84.17 Neigh | 0.026857 | 0.026857 | 0.026857 | 0.0 | 1.23 Comm | 0.074575 | 0.074575 | 0.074575 | 0.0 | 3.43 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.03 Other | | 0.242 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 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 : 649592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649592 -10.686558 -10.686558 -4.7707531 1.7627954 -0.15057337 -15.924481 -10.686558 0 649600 -10.686653 -10.686653 3.8057978 8.4569523 5.0270476 -2.0666064 -10.686653 0 649700 -10.686695 -10.686695 0.050220259 0.011193491 0.17776053 -0.038293243 -10.686695 0 649800 -10.686696 -10.686696 0.19527574 -0.070862196 0.38300869 0.27368073 -10.686696 0 649900 -10.686697 -10.686697 0.0064117037 0.00076977768 -0.0032567417 0.021722075 -10.686697 0 650000 -10.686697 -10.686697 0.00151162 0.0011030566 0.00090319787 0.0025286057 -10.686697 0 650100 -10.686697 -10.686697 -6.6489918e-05 -5.1924299e-05 -4.977248e-05 -9.7772976e-05 -10.686697 0 650200 -10.686697 -10.686697 1.3547772e-05 1.0218311e-05 1.158145e-05 1.8843555e-05 -10.686697 0 650300 -10.686697 -10.686697 -7.4343366e-07 -3.1079003e-06 1.7534541e-06 -8.7585479e-07 -10.686697 0 650395 -10.686697 -10.686697 4.7019537e-09 1.9472002e-08 -1.2014026e-08 6.6478847e-09 -10.686697 0 Loop time of 4.83855 on 1 procs for 803 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6865576826 -10.686696823 -10.686696823 Force two-norm initial, final = 0.0431403 1.11401e-10 Force max component initial, final = 0.042011 5.13552e-11 Final line search alpha, max atom move = 1 5.13552e-11 Iterations, force evaluations = 803 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0822 | 4.0822 | 4.0822 | 0.0 | 84.37 Neigh | 0.0679 | 0.0679 | 0.0679 | 0.0 | 1.40 Comm | 0.26564 | 0.26564 | 0.26564 | 0.0 | 5.49 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0015912 | 0.0015912 | 0.0015912 | 0.0 | 0.03 Other | | 0.421 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 20 Dangerous builds = 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 : 650395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650395 -10.690495 -10.690495 -6.5163064 1.9723975 -0.45130108 -21.070016 -10.690495 0 650400 -10.690649 -10.690649 4.1639248 5.1019659 7.8426682 -0.45285973 -10.690649 0 650500 -10.690727 -10.690727 -0.82115245 -1.1734198 -0.8309756 -0.4590619 -10.690727 0 650600 -10.690731 -10.690731 -0.15388205 -0.17306204 0.045573897 -0.33415801 -10.690731 0 650700 -10.690731 -10.690731 0.10389917 0.086932493 0.2462529 -0.021487877 -10.690731 0 650800 -10.690732 -10.690732 0.0065830559 0.0026757857 0.0087071078 0.0083662742 -10.690732 0 650900 -10.690732 -10.690732 0.0015669445 0.017330571 -0.015134203 0.0025044653 -10.690732 0 651000 -10.690732 -10.690732 -0.00049390945 -0.00043970908 -0.00045524996 -0.00058676932 -10.690732 0 651100 -10.690732 -10.690732 1.0375325e-08 -1.2061736e-06 1.4614019e-06 -2.2410226e-07 -10.690732 0 651111 -10.690732 -10.690732 2.0983691e-07 -7.146276e-07 1.2697903e-06 7.4348064e-08 -10.690732 0 Loop time of 4.31063 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.690495152 -10.6907321086 -10.6907321086 Force two-norm initial, final = 0.0569212 2.8198e-08 Force max component initial, final = 0.0555711 5.85587e-09 Final line search alpha, max atom move = 0.5 2.92793e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7882 | 3.7882 | 3.7882 | 0.0 | 87.88 Neigh | 0.066795 | 0.066795 | 0.066795 | 0.0 | 1.55 Comm | 0.062812 | 0.062812 | 0.062812 | 0.0 | 1.46 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.0014305 | 0.0014305 | 0.0014305 | 0.0 | 0.03 Other | | 0.3911 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 18 Dangerous builds = 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 : 651111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651111 -10.6954 -10.6954 -7.8475746 2.2634572 -0.4675546 -25.338626 -10.6954 0 651200 -10.695746 -10.695746 -0.50393218 -0.36493849 -0.6293034 -0.51755465 -10.695746 0 651300 -10.695747 -10.695747 0.014169905 0.013267067 0.01061146 0.018631189 -10.695747 0 651400 -10.695747 -10.695747 0.035581449 -0.0056929546 0.05445791 0.05797939 -10.695747 0 651500 -10.695747 -10.695747 0.0020858034 -0.0087294664 -0.0087813131 0.02376819 -10.695747 0 651600 -10.695747 -10.695747 -0.0082676974 -0.004463673 -0.0041617871 -0.016177632 -10.695747 0 651700 -10.695747 -10.695747 0.0015321949 0.0017710759 0.0017623238 0.0010631851 -10.695747 0 651800 -10.695747 -10.695747 -0.00011296842 -0.00025896131 -0.00025575746 0.00017581351 -10.695747 0 651821 -10.695747 -10.695747 -1.5959292e-07 1.0106132e-06 -7.0049067e-07 -7.8890131e-07 -10.695747 0 Loop time of 4.34045 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.6953998412 -10.6957470346 -10.6957470346 Force two-norm initial, final = 0.0684232 6.48037e-08 Force max component initial, final = 0.0668061 1.34175e-08 Final line search alpha, max atom move = 0.5 6.70873e-09 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5978 | 3.5978 | 3.5978 | 0.0 | 82.89 Neigh | 0.11609 | 0.11609 | 0.11609 | 0.0 | 2.67 Comm | 0.14452 | 0.14452 | 0.14452 | 0.0 | 3.33 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 0.03 Other | | 0.4804 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 26 Dangerous builds = 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 : 651821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651821 -10.701282 -10.701282 -8.8074454 2.7859909 -0.32292375 -28.885403 -10.701282 0 651900 -10.701737 -10.701737 -0.2714333 0.037419063 -0.31278963 -0.53892932 -10.701737 0 652000 -10.701744 -10.701744 -0.089889057 0.18846192 -0.015454453 -0.44267464 -10.701744 0 652100 -10.701746 -10.701746 -0.15165289 0.025238481 -0.32320132 -0.15699584 -10.701746 0 652200 -10.701746 -10.701746 -0.079041621 -0.0094657207 -0.10182991 -0.12582923 -10.701746 0 652300 -10.701746 -10.701746 0.059799465 0.08841642 0.024035785 0.066946189 -10.701746 0 652400 -10.701746 -10.701746 -0.014999014 -0.014765724 0.00067589132 -0.030907209 -10.701746 0 652500 -10.701746 -10.701746 0.0027901414 -0.00041029827 0.0052566718 0.0035240506 -10.701746 0 652600 -10.701746 -10.701746 -0.0013473012 -0.00029169291 -0.0030609279 -0.00068928287 -10.701746 0 652700 -10.701746 -10.701746 -0.001047727 0.00040169204 -0.0006894623 -0.0028554107 -10.701746 0 652800 -10.701746 -10.701746 -0.00077089202 -0.00048964539 -0.00018283026 -0.0016402004 -10.701746 0 652900 -10.701746 -10.701746 0.00062388756 0.00068819812 -0.0012829455 0.00246641 -10.701746 0 652955 -10.701746 -10.701746 0.00050435475 0.00074290056 0.00018799953 0.00058216416 -10.701746 0 Loop time of 6.84787 on 1 procs for 1134 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7012815267 -10.7017462522 -10.7017462522 Force two-norm initial, final = 0.0780742 2.56059e-06 Force max component initial, final = 0.0761258 1.95682e-06 Final line search alpha, max atom move = 1 1.95682e-06 Iterations, force evaluations = 1134 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8688 | 5.8688 | 5.8688 | 0.0 | 85.70 Neigh | 0.066781 | 0.066781 | 0.066781 | 0.0 | 0.98 Comm | 0.31433 | 0.31433 | 0.31433 | 0.0 | 4.59 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.01 Modify | 0.0022271 | 0.0022271 | 0.0022271 | 0.0 | 0.03 Other | | 0.5954 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 652955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652955 -10.708111 -10.708111 -9.8442517 2.9484669 -0.1798915 -32.301331 -10.708111 0 653000 -10.708649 -10.708649 -1.1060079 -0.5904384 -0.83066721 -1.8969181 -10.708649 0 653100 -10.708692 -10.708692 -0.13335948 -0.70331954 0.21029253 0.092948576 -10.708692 0 653200 -10.708696 -10.708696 0.22888917 -0.0090983496 0.3710474 0.32471847 -10.708696 0 653300 -10.708698 -10.708698 0.15417791 0.1747714 0.052130408 0.23563192 -10.708698 0 653400 -10.7087 -10.7087 0.00039513829 -0.00093616456 0.0035127759 -0.0013911965 -10.7087 0 653500 -10.7087 -10.7087 1.5891638e-05 0.00025102721 -0.00043006743 0.00022671513 -10.7087 0 653600 -10.7087 -10.7087 -2.3453462e-06 -1.331976e-05 1.8622161e-05 -1.233844e-05 -10.7087 0 653661 -10.7087 -10.7087 -3.0638481e-09 1.1121089e-08 -5.7240525e-09 -1.4588581e-08 -10.7087 0 Loop time of 4.31147 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.708110553 -10.708699697 -10.708699697 Force two-norm initial, final = 0.0872655 3.67705e-09 Force max component initial, final = 0.0850888 8.63811e-10 Final line search alpha, max atom move = 0.5 4.31906e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6866 | 3.6866 | 3.6866 | 0.0 | 85.51 Neigh | 0.011252 | 0.011252 | 0.011252 | 0.0 | 0.26 Comm | 0.18079 | 0.18079 | 0.18079 | 0.0 | 4.19 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.021791 | 0.021791 | 0.021791 | 0.0 | 0.51 Other | | 0.4108 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653661 -10.715775 -10.715775 -10.839613 2.2075283 0.25933306 -34.985699 -10.715775 0 653700 -10.716441 -10.716441 -0.47004126 0.33522338 -0.76784427 -0.97750288 -10.716441 0 653800 -10.716473 -10.716473 -1.0019243 -0.94758633 -0.93505365 -1.123133 -10.716473 0 653900 -10.716476 -10.716476 0.12102948 0.4334151 0.14268319 -0.21300985 -10.716476 0 654000 -10.716478 -10.716478 -0.074414103 -0.024108912 0.048557309 -0.24769071 -10.716478 0 654100 -10.71648 -10.71648 -0.085893518 -0.21274905 -0.15972459 0.11479309 -10.71648 0 654200 -10.71648 -10.71648 -0.060723295 -0.1036291 -0.071316894 -0.0072238929 -10.71648 0 654300 -10.71648 -10.71648 -0.025846615 -0.031096733 -0.023837553 -0.02260556 -10.71648 0 654400 -10.71648 -10.71648 -0.001816363 -0.0029523118 0.0034809026 -0.0059776797 -10.71648 0 654500 -10.71648 -10.71648 0.0053182345 0.0062098915 4.8110734e-06 0.0097400009 -10.71648 0 654600 -10.71648 -10.71648 -0.0022715495 -0.0036134654 -0.0013443109 -0.0018568722 -10.71648 0 654700 -10.71648 -10.71648 0.00074784005 0.001743444 0.00035519749 0.00014487869 -10.71648 0 654740 -10.71648 -10.71648 8.5918235e-07 5.6969441e-06 -3.690654e-06 5.7125688e-07 -10.71648 0 Loop time of 6.56705 on 1 procs for 1079 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7157751625 -10.7164798657 -10.7164798657 Force two-norm initial, final = 0.0943292 3.79649e-07 Force max component initial, final = 0.0921138 8.13923e-08 Final line search alpha, max atom move = 0.5 4.06962e-08 Iterations, force evaluations = 1079 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5722 | 5.5722 | 5.5722 | 0.0 | 84.85 Neigh | 0.097847 | 0.097847 | 0.097847 | 0.0 | 1.49 Comm | 0.28054 | 0.28054 | 0.28054 | 0.0 | 4.27 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.01 Modify | 0.018431 | 0.018431 | 0.018431 | 0.0 | 0.28 Other | | 0.5976 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 654740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654740 -10.72407 -10.72407 -11.281791 1.6312844 0.87206667 -36.348723 -10.72407 0 654800 -10.724827 -10.724827 -0.29186876 -0.37584424 -0.39138475 -0.10837728 -10.724827 0 654900 -10.724846 -10.724846 -0.01071337 0.028344741 -0.30300181 0.24251696 -10.724846 0 655000 -10.724847 -10.724847 0.14040125 0.30494278 0.10353174 0.012729242 -10.724847 0 655100 -10.724848 -10.724848 0.14616212 -0.13126794 0.11702888 0.45272542 -10.724848 0 655200 -10.724849 -10.724849 -0.048302855 -0.04106614 -0.057642639 -0.046199786 -10.724849 0 655300 -10.724849 -10.724849 0.0023864394 0.005974448 0.0045553742 -0.0033705038 -10.724849 0 655400 -10.724849 -10.724849 0.0019008534 -0.00094225066 0.00084258248 0.0058022284 -10.724849 0 655500 -10.724849 -10.724849 -0.002347942 -0.0029338496 -0.0013029408 -0.0028070355 -10.724849 0 655600 -10.724849 -10.724849 6.8786221e-05 -0.00056127922 0.0010509595 -0.00028332166 -10.724849 0 655678 -10.724849 -10.724849 0.00010481493 -0.00078401668 0.00070766111 0.00039080035 -10.724849 0 Loop time of 5.75679 on 1 procs for 938 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7240695764 -10.7248486086 -10.7248486086 Force two-norm initial, final = 0.0979447 3.01092e-06 Force max component initial, final = 0.0956504 2.06168e-06 Final line search alpha, max atom move = 1 2.06168e-06 Iterations, force evaluations = 938 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8752 | 4.8752 | 4.8752 | 0.0 | 84.69 Neigh | 0.11398 | 0.11398 | 0.11398 | 0.0 | 1.98 Comm | 0.17375 | 0.17375 | 0.17375 | 0.0 | 3.02 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Modify | 0.022241 | 0.022241 | 0.022241 | 0.0 | 0.39 Other | | 0.5713 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655678 -10.732579 -10.732579 -11.450904 0.33884037 1.2902528 -35.981804 -10.732579 0 655700 -10.733238 -10.733238 -0.56883536 -0.37754491 -0.40526675 -0.92369442 -10.733238 0 655800 -10.733323 -10.733323 -0.4350113 -0.59715426 -0.19833476 -0.50954487 -10.733323 0 655900 -10.733326 -10.733326 -0.022677763 -0.25622717 -0.15562113 0.34381501 -10.733326 0 656000 -10.733329 -10.733329 0.23409114 0.34135203 0.15057047 0.21035092 -10.733329 0 656100 -10.733335 -10.733335 0.015459167 0.0086958161 0.028385985 0.0092957012 -10.733335 0 656200 -10.733335 -10.733335 0.00069942452 -0.0001112591 0.0017188928 0.00049063986 -10.733335 0 656300 -10.733335 -10.733335 0.00055135885 0.0003333193 0.0003620033 0.00095875394 -10.733335 0 656308 -10.733335 -10.733335 4.2350914e-05 7.3050375e-05 5.7695578e-05 -3.6932125e-06 -10.733335 0 Loop time of 3.91376 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7325791035 -10.7333352141 -10.7333352141 Force two-norm initial, final = 0.0969133 3.93917e-07 Force max component initial, final = 0.0946324 1.91999e-07 Final line search alpha, max atom move = 1 1.91999e-07 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3029 | 3.3029 | 3.3029 | 0.0 | 84.39 Neigh | 0.13753 | 0.13753 | 0.13753 | 0.0 | 3.51 Comm | 0.18316 | 0.18316 | 0.18316 | 0.0 | 4.68 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.03 Other | | 0.2887 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656308 -10.7406 -10.7406 -10.561046 -1.2514973 2.3909743 -32.822616 -10.7406 0 656400 -10.741226 -10.741226 -2.1873103 -5.0867942 -1.3049444 -0.17019223 -10.741226 0 656500 -10.741233 -10.741233 0.10279645 0.21385698 -0.029231003 0.12376338 -10.741233 0 656600 -10.741233 -10.741233 0.027063495 0.041138761 -0.016200689 0.056252414 -10.741233 0 656700 -10.741233 -10.741233 0.0030957246 0.0038392242 -0.0010147552 0.0064627047 -10.741233 0 656800 -10.741233 -10.741233 -6.1626093e-05 -0.0025203832 0.00077385443 0.0015616505 -10.741233 0 656900 -10.741233 -10.741233 -0.0035231913 -0.0044544759 0.0005872386 -0.0067023366 -10.741233 0 657000 -10.741233 -10.741233 -0.00018126589 0.0013239086 -0.00052792259 -0.0013397836 -10.741233 0 657100 -10.741233 -10.741233 -0.00023051575 -0.00018634144 -0.00024713258 -0.00025807324 -10.741233 0 657200 -10.741233 -10.741233 1.1029972e-07 -3.2025192e-08 1.9754516e-07 1.6537919e-07 -10.741233 0 657240 -10.741233 -10.741233 6.9460293e-08 3.9326499e-09 1.4293336e-07 6.1514866e-08 -10.741233 0 Loop time of 5.74414 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7405999819 -10.7412328149 -10.7412328149 Force two-norm initial, final = 0.0886526 4.23101e-10 Force max component initial, final = 0.0862798 3.75556e-10 Final line search alpha, max atom move = 1 3.75556e-10 Iterations, force evaluations = 932 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8977 | 4.8977 | 4.8977 | 0.0 | 85.26 Neigh | 0.063424 | 0.063424 | 0.063424 | 0.0 | 1.10 Comm | 0.21847 | 0.21847 | 0.21847 | 0.0 | 3.80 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.01 Modify | 0.022224 | 0.022224 | 0.022224 | 0.0 | 0.39 Other | | 0.5421 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657240 -10.747287 -10.747287 -8.6765276 -3.2423139 3.8269446 -26.614214 -10.747287 0 657300 -10.747695 -10.747695 -0.072919877 -0.064359605 -0.10543887 -0.048961154 -10.747695 0 657400 -10.747704 -10.747704 -0.12241727 -0.42355935 -0.053127763 0.10943531 -10.747704 0 657500 -10.747704 -10.747704 -0.00081529232 0.012700715 0.001004344 -0.016150936 -10.747704 0 657600 -10.747704 -10.747704 0.022826187 0.023093329 0.022574678 0.022810554 -10.747704 0 657700 -10.747704 -10.747704 -8.7825331e-05 -0.00013896136 -0.00033786541 0.00021335077 -10.747704 0 657800 -10.747704 -10.747704 7.8381893e-06 1.4424006e-05 1.8234151e-05 -9.1435892e-06 -10.747704 0 657867 -10.747704 -10.747704 -2.879691e-07 3.1991473e-07 -2.2500118e-07 -9.5882086e-07 -10.747704 0 Loop time of 3.82128 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 = -10.7472871273 -10.7477043044 -10.7477043044 Force two-norm initial, final = 0.0728819 2.74952e-09 Force max component initial, final = 0.069929 2.51959e-09 Final line search alpha, max atom move = 1 2.51959e-09 Iterations, force evaluations = 627 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2884 | 3.2884 | 3.2884 | 0.0 | 86.06 Neigh | 0.029153 | 0.029153 | 0.029153 | 0.0 | 0.76 Comm | 0.10046 | 0.10046 | 0.10046 | 0.0 | 2.63 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.03 Other | | 0.4018 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 657867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657867 -10.751787 -10.751787 -5.8183012 -5.384985 5.4686241 -17.538543 -10.751787 0 657900 -10.751961 -10.751961 -0.67963394 -2.538329 0.23555887 0.26386827 -10.751961 0 658000 -10.751971 -10.751971 0.11449567 0.091806159 0.0030584335 0.2486224 -10.751971 0 658100 -10.751971 -10.751971 -0.13359567 -0.20387285 -0.22075392 0.02383975 -10.751971 0 658200 -10.751971 -10.751971 -0.016309625 0.01263254 -0.0075794607 -0.053981954 -10.751971 0 658300 -10.751971 -10.751971 -3.1103828e-05 1.6676924e-05 -0.00044703246 0.00033704405 -10.751971 0 658340 -10.751971 -10.751971 -0.00062264303 0.00056811604 -0.00066623472 -0.0017698104 -10.751971 0 Loop time of 2.87555 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 = -10.7517869197 -10.7519708332 -10.7519708332 Force two-norm initial, final = 0.0513922 5.22334e-06 Force max component initial, final = 0.0460669 4.64897e-06 Final line search alpha, max atom move = 1 4.64897e-06 Iterations, force evaluations = 473 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4354 | 2.4354 | 2.4354 | 0.0 | 84.69 Neigh | 0.048289 | 0.048289 | 0.048289 | 0.0 | 1.68 Comm | 0.038131 | 0.038131 | 0.038131 | 0.0 | 1.33 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.03 Other | | 0.3526 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 658340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658340 -10.75357 -10.75357 -2.3332137 -7.2902239 7.0347786 -6.7441956 -10.75357 0 658400 -10.753604 -10.753604 0.070609368 0.060199653 0.06791952 0.083708931 -10.753604 0 658500 -10.753605 -10.753605 0.025332051 0.041876013 0.0084563318 0.025663809 -10.753605 0 658600 -10.753605 -10.753605 0.0035420665 0.0041771604 -0.0016038414 0.0080528805 -10.753605 0 658700 -10.753605 -10.753605 0.0017049291 0.0026252007 0.000735324 0.0017542626 -10.753605 0 658800 -10.753605 -10.753605 -0.0012827478 -0.0020172415 -0.001482559 -0.00034844276 -10.753605 0 658900 -10.753605 -10.753605 2.3951203e-05 6.879716e-05 -0.00014092364 0.00014398009 -10.753605 0 658970 -10.753605 -10.753605 -1.3580153e-06 -2.3003574e-06 -1.2789381e-06 -4.9475028e-07 -10.753605 0 Loop time of 3.77571 on 1 procs for 630 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7535701594 -10.7536047794 -10.7536047794 Force two-norm initial, final = 0.032274 8.42825e-09 Force max component initial, final = 0.0191444 6.04128e-09 Final line search alpha, max atom move = 1 6.04128e-09 Iterations, force evaluations = 630 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3327 | 3.3327 | 3.3327 | 0.0 | 88.27 Neigh | 0.0042701 | 0.0042701 | 0.0042701 | 0.0 | 0.11 Comm | 0.15311 | 0.15311 | 0.15311 | 0.0 | 4.06 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.03 Other | | 0.2842 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 658970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658970 -10.752705 -10.752705 1.3464714 -8.4139712 8.2745637 4.1788216 -10.752705 0 659000 -10.752722 -10.752722 -0.040893844 -0.96940554 0.13264481 0.7140792 -10.752722 0 659100 -10.752723 -10.752723 -0.0084243987 -0.0022222291 -0.0027014349 -0.020349532 -10.752723 0 659200 -10.752723 -10.752723 -0.0039181784 -0.0086610567 0.0030897662 -0.0061832447 -10.752723 0 659300 -10.752723 -10.752723 -0.00080983411 -0.0022833028 -0.00077780888 0.00063160934 -10.752723 0 659400 -10.752723 -10.752723 -9.1937592e-05 -0.0002230852 -0.0017388944 0.0016861669 -10.752723 0 659500 -10.752723 -10.752723 -1.8622612e-05 2.7376811e-05 1.5642701e-05 -9.8887346e-05 -10.752723 0 659546 -10.752723 -10.752723 -5.5446073e-06 5.340792e-05 5.7617105e-05 -0.00012765885 -10.752723 0 Loop time of 3.41922 on 1 procs for 576 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7527046847 -10.7527228147 -10.7527228147 Force two-norm initial, final = 0.0330011 3.9734e-07 Force max component initial, final = 0.0220936 3.35202e-07 Final line search alpha, max atom move = 1 3.35202e-07 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9848 | 2.9848 | 2.9848 | 0.0 | 87.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12224 | 0.12224 | 0.12224 | 0.0 | 3.57 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.017467 | 0.017467 | 0.017467 | 0.0 | 0.51 Other | | 0.2945 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659546 -10.749816 -10.749816 4.0654599 -9.1386625 8.7294808 12.605561 -10.749816 0 659600 -10.749902 -10.749902 -0.12888425 -0.38126403 0.14573873 -0.15112745 -10.749902 0 659700 -10.749905 -10.749905 -0.0090293524 0.21077568 -0.13709639 -0.10076735 -10.749905 0 659800 -10.749905 -10.749905 0.017047834 -0.042701376 0.098704921 -0.0048600424 -10.749905 0 659900 -10.749905 -10.749905 -0.0034982355 -0.0040899694 -0.0083739699 0.0019692326 -10.749905 0 660000 -10.749905 -10.749905 -0.003958408 -0.0076125539 -0.0073420173 0.0030793473 -10.749905 0 660100 -10.749905 -10.749905 -0.014609576 -0.012990535 -0.012981956 -0.017856237 -10.749905 0 660200 -10.749905 -10.749905 -0.00068368218 0.0029693234 0.0027339639 -0.0077543339 -10.749905 0 660300 -10.749905 -10.749905 8.933825e-05 8.3181774e-05 6.0248214e-05 0.00012458476 -10.749905 0 660400 -10.749905 -10.749905 1.3818499e-05 2.8379056e-06 3.1814733e-05 6.8028587e-06 -10.749905 0 660500 -10.749905 -10.749905 6.7376969e-08 -2.0304145e-08 3.3438525e-08 1.8899653e-07 -10.749905 0 660597 -10.749905 -10.749905 -7.4400295e-11 -1.5677943e-10 3.0048145e-10 -3.6690291e-10 -10.749905 0 Loop time of 6.27074 on 1 procs for 1051 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7498163265 -10.7499053393 -10.7499053393 Force two-norm initial, final = 0.047467 2.07821e-12 Force max component initial, final = 0.0331015 9.63409e-13 Final line search alpha, max atom move = 1 9.63409e-13 Iterations, force evaluations = 1051 2097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2661 | 5.2661 | 5.2661 | 0.0 | 83.98 Neigh | 0.0032451 | 0.0032451 | 0.0032451 | 0.0 | 0.05 Comm | 0.24212 | 0.24212 | 0.24212 | 0.0 | 3.86 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.01 Modify | 0.038642 | 0.038642 | 0.038642 | 0.0 | 0.62 Other | | 0.7203 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 660597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660597 -10.745799 -10.745799 5.6116118 -9.0559415 8.6037194 17.287058 -10.745799 0 660600 -10.745815 -10.745815 2.5361399 0.38668988 -1.3064281 8.528158 -10.745815 0 660700 -10.745962 -10.745962 0.29347331 0.46841311 -0.21117712 0.62318392 -10.745962 0 660800 -10.745963 -10.745963 0.051741421 0.040600351 0.16799957 -0.053375659 -10.745963 0 660900 -10.745963 -10.745963 0.0041010504 0.0015553261 0.014150972 -0.0034031465 -10.745963 0 661000 -10.745963 -10.745963 -0.00039922109 0.002620883 -0.0056183015 0.0017997553 -10.745963 0 661100 -10.745963 -10.745963 -4.14557e-06 5.8511384e-06 -3.028488e-05 1.1997032e-05 -10.745963 0 661140 -10.745963 -10.745963 -2.197741e-06 7.9546322e-07 -1.1091496e-05 3.70281e-06 -10.745963 0 Loop time of 3.30272 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 = -10.745798616 -10.7459632917 -10.7459632917 Force two-norm initial, final = 0.0569912 3.37945e-08 Force max component initial, final = 0.0454013 2.91309e-08 Final line search alpha, max atom move = 1 2.91309e-08 Iterations, force evaluations = 543 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6723 | 2.6723 | 2.6723 | 0.0 | 80.91 Neigh | 0.068748 | 0.068748 | 0.068748 | 0.0 | 2.08 Comm | 0.13832 | 0.13832 | 0.13832 | 0.0 | 4.19 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.03 Other | | 0.4221 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 661140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661140 -10.741422 -10.741422 6.1226751 -8.4899478 7.5629431 19.29503 -10.741422 0 661200 -10.741619 -10.741619 1.4676338 2.8517559 0.60266925 0.9484762 -10.741619 0 661300 -10.741622 -10.741622 0.051978102 0.0017985549 0.14118458 0.01295117 -10.741622 0 661400 -10.741622 -10.741622 0.034650683 0.044317573 0.066409513 -0.0067750385 -10.741622 0 661500 -10.741622 -10.741622 0.0049494587 0.015140327 0.017651552 -0.017943503 -10.741622 0 661600 -10.741622 -10.741622 -0.00010709454 0.0011791487 0.0016113141 -0.0031117464 -10.741622 0 661700 -10.741622 -10.741622 -0.003904517 -0.00094199662 -0.0019929639 -0.0087785906 -10.741622 0 661706 -10.741622 -10.741622 0.0014006091 0.0013218198 0.0011705138 0.0017094938 -10.741622 0 Loop time of 3.4362 on 1 procs for 566 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7414220138 -10.741622208 -10.741622208 Force two-norm initial, final = 0.0599698 6.69672e-06 Force max component initial, final = 0.0506852 4.49025e-06 Final line search alpha, max atom move = 1 4.49025e-06 Iterations, force evaluations = 566 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9017 | 2.9017 | 2.9017 | 0.0 | 84.45 Neigh | 0.026901 | 0.026901 | 0.026901 | 0.0 | 0.78 Comm | 0.11851 | 0.11851 | 0.11851 | 0.0 | 3.45 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.03 Other | | 0.3877 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 661706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661706 -10.737264 -10.737264 6.1700803 -7.0814971 6.4632621 19.128476 -10.737264 0 661800 -10.737448 -10.737448 0.37104654 0.94089712 0.010631718 0.1616108 -10.737448 0 661900 -10.737451 -10.737451 0.23695256 0.058982678 0.59359659 0.058278416 -10.737451 0 662000 -10.737452 -10.737452 -0.069485976 -0.18565062 -0.35535879 0.33255148 -10.737452 0 662100 -10.737453 -10.737453 0.020061526 0.0092833256 -0.061976707 0.11287796 -10.737453 0 662200 -10.737453 -10.737453 0.021579968 -0.00074367543 0.023198439 0.04228514 -10.737453 0 662300 -10.737453 -10.737453 0.0015698386 -0.00016009867 -0.0002726541 0.0051422686 -10.737453 0 662400 -10.737453 -10.737453 4.4259583e-05 1.9660998e-06 1.592772e-05 0.00011488493 -10.737453 0 662500 -10.737453 -10.737453 -5.253828e-07 9.0741836e-07 4.9237395e-07 -2.9759407e-06 -10.737453 0 662600 -10.737453 -10.737453 -2.3679274e-09 -5.3493435e-09 -7.7292967e-09 5.9748581e-09 -10.737453 0 662668 -10.737453 -10.737453 -6.3777637e-11 -2.7414814e-10 2.8681288e-10 -2.0399765e-10 -10.737453 0 Loop time of 5.80028 on 1 procs for 962 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7372640643 -10.737453037 -10.737453037 Force two-norm initial, final = 0.0573444 2.48125e-12 Force max component initial, final = 0.0502591 7.53693e-13 Final line search alpha, max atom move = 1 7.53693e-13 Iterations, force evaluations = 962 1921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9743 | 4.9743 | 4.9743 | 0.0 | 85.76 Neigh | 0.046192 | 0.046192 | 0.046192 | 0.0 | 0.80 Comm | 0.11161 | 0.11161 | 0.11161 | 0.0 | 1.92 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0181 | 0.0181 | 0.0181 | 0.0 | 0.31 Other | | 0.6498 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 662668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662668 -10.733691 -10.733691 5.3947429 -5.647628 5.3569807 16.474876 -10.733691 0 662700 -10.733826 -10.733826 0.16959733 0.23308238 0.16207375 0.11363587 -10.733826 0 662800 -10.73383 -10.73383 0.36092287 0.43171064 0.51610804 0.13494991 -10.73383 0 662900 -10.733832 -10.733832 0.096230386 0.19221896 0.094335028 0.0021371669 -10.733832 0 663000 -10.733833 -10.733833 0.060894884 0.05624985 0.072642982 0.05379182 -10.733833 0 663100 -10.733834 -10.733834 0.01342556 0.017734352 0.015510023 0.0070323054 -10.733834 0 663200 -10.733834 -10.733834 0.0016487529 0.0067535224 -0.00101132 -0.00079594361 -10.733834 0 663300 -10.733834 -10.733834 -1.0634276e-05 0.00014540843 -0.00016785013 -9.461135e-06 -10.733834 0 663384 -10.733834 -10.733834 -3.145307e-08 -1.9526546e-08 -5.7631894e-08 -1.720077e-08 -10.733834 0 Loop time of 4.28819 on 1 procs for 716 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7336908853 -10.7338340531 -10.7338340531 Force two-norm initial, final = 0.0488893 1.50016e-09 Force max component initial, final = 0.0432969 3.69987e-10 Final line search alpha, max atom move = 0.5 1.84994e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6403 | 3.6403 | 3.6403 | 0.0 | 84.89 Neigh | 0.04212 | 0.04212 | 0.04212 | 0.0 | 0.98 Comm | 0.16441 | 0.16441 | 0.16441 | 0.0 | 3.83 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0013723 | 0.0013723 | 0.0013723 | 0.0 | 0.03 Other | | 0.4398 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 663384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663384 -10.730914 -10.730914 4.1203827 -4.256605 3.7790147 12.838739 -10.730914 0 663400 -10.730989 -10.730989 1.6133362 2.1494736 0.95857377 1.7319611 -10.730989 0 663500 -10.731001 -10.731001 -0.49169211 -0.36172488 -0.53947813 -0.57387332 -10.731001 0 663600 -10.731002 -10.731002 0.025502607 -0.11306052 0.21285113 -0.023282787 -10.731002 0 663700 -10.731002 -10.731002 0.086302231 0.12217392 0.076373485 0.060359283 -10.731002 0 663800 -10.731002 -10.731002 -0.0035142265 -0.0019433617 -0.001793492 -0.0068058257 -10.731002 0 663900 -10.731002 -10.731002 -0.0007644939 -0.0017525378 -0.0024946321 0.0019536882 -10.731002 0 664000 -10.731002 -10.731002 0.00071994256 -0.00071849479 0.0015815702 0.0012967522 -10.731002 0 664098 -10.731002 -10.731002 -4.9204494e-05 -6.0508746e-05 -4.5760275e-05 -4.1344461e-05 -10.731002 0 Loop time of 4.26637 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7309140058 -10.7310018537 -10.7310018537 Force two-norm initial, final = 0.0377083 3.3142e-07 Force max component initial, final = 0.0337479 1.5909e-07 Final line search alpha, max atom move = 1 1.5909e-07 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8341 | 3.8341 | 3.8341 | 0.0 | 89.87 Neigh | 0.022637 | 0.022637 | 0.022637 | 0.0 | 0.53 Comm | 0.061922 | 0.061922 | 0.061922 | 0.0 | 1.45 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 0.03 Other | | 0.346 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 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 : 664098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664098 -10.729052 -10.729052 3.1220228 -2.3930334 2.4909324 9.2681694 -10.729052 0 664100 -10.729054 -10.729054 0.074649956 0.77671298 0.48504808 -1.0378112 -10.729054 0 664200 -10.729095 -10.729095 -0.0026118401 -0.026073326 0.011483083 0.006754723 -10.729095 0 664300 -10.729096 -10.729096 -0.012983147 -0.015234755 -0.010204731 -0.013509954 -10.729096 0 664400 -10.729096 -10.729096 -0.002237314 0.0049436169 -0.0060486577 -0.0056069013 -10.729096 0 664500 -10.729096 -10.729096 -3.7116807e-05 0.00021672209 -6.1968072e-05 -0.00026610444 -10.729096 0 664600 -10.729096 -10.729096 -0.00030646999 -0.00039387861 -0.00020279097 -0.00032274039 -10.729096 0 664676 -10.729096 -10.729096 3.245427e-05 8.9624115e-05 8.711062e-05 -7.9371926e-05 -10.729096 0 Loop time of 3.45769 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7290517686 -10.7290955166 -10.7290955166 Force two-norm initial, final = 0.0265399 3.96067e-07 Force max component initial, final = 0.0243662 2.35662e-07 Final line search alpha, max atom move = 1 2.35662e-07 Iterations, force evaluations = 578 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8937 | 2.8937 | 2.8937 | 0.0 | 83.69 Neigh | 0.023555 | 0.023555 | 0.023555 | 0.0 | 0.68 Comm | 0.11853 | 0.11853 | 0.11853 | 0.0 | 3.43 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.03 Other | | 0.4206 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 664676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664676 -10.728175 -10.728175 1.5942374 -1.0252444 1.1822405 4.6257161 -10.728175 0 664700 -10.728186 -10.728186 -0.13465017 0.13593052 -0.35336548 -0.18651554 -10.728186 0 664800 -10.728187 -10.728187 -0.0039340279 -0.011168796 -0.0070693131 0.0064360257 -10.728187 0 664900 -10.728187 -10.728187 -0.0033988179 0.00088630587 -0.0074444382 -0.0036383215 -10.728187 0 665000 -10.728187 -10.728187 -0.00048855719 -0.0002118177 4.6270391e-05 -0.0013001243 -10.728187 0 665031 -10.728187 -10.728187 -5.816604e-06 -4.6055747e-06 -3.931545e-06 -8.9126924e-06 -10.728187 0 Loop time of 2.14053 on 1 procs for 355 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7281753674 -10.7281872251 -10.7281872251 Force two-norm initial, final = 0.0131227 5.41374e-07 Force max component initial, final = 0.0121626 1.30802e-07 Final line search alpha, max atom move = 0.5 6.54011e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7971 | 1.7971 | 1.7971 | 0.0 | 83.95 Neigh | 0.022624 | 0.022624 | 0.022624 | 0.0 | 1.06 Comm | 0.085993 | 0.085993 | 0.085993 | 0.0 | 4.02 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.017041 | 0.017041 | 0.017041 | 0.0 | 0.80 Other | | 0.2177 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 665031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665031 -10.728301 -10.728301 -0.16386244 0.054627129 -0.092145648 -0.45406881 -10.728301 0 665100 -10.728302 -10.728302 0.0031635975 0.017019522 -0.0071712223 -0.00035750682 -10.728302 0 665200 -10.728302 -10.728302 0.0012898919 -0.0022458974 0.0064435678 -0.00032799489 -10.728302 0 665300 -10.728302 -10.728302 0.00021664866 0.00028689684 3.1622334e-05 0.0003314268 -10.728302 0 665396 -10.728302 -10.728302 5.0685375e-07 8.7077969e-07 2.9894226e-07 3.5083929e-07 -10.728302 0 Loop time of 2.16599 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.728300718 -10.7283016994 -10.7283016994 Force two-norm initial, final = 0.00145428 1.04763e-08 Force max component initial, final = 0.00119398 2.45424e-09 Final line search alpha, max atom move = 0.5 1.22712e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8802 | 1.8802 | 1.8802 | 0.0 | 86.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033343 | 0.033343 | 0.033343 | 0.0 | 1.54 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.03 Other | | 0.2516 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665396 -10.72941 -10.72941 -1.6653735 1.3693797 -1.3350438 -5.0304563 -10.72941 0 665400 -10.729415 -10.729415 -4.0432114 -5.8279256 1.3407956 -7.6425043 -10.729415 0 665500 -10.729424 -10.729424 0.025658598 -0.00818644 -0.020585208 0.10574744 -10.729424 0 665600 -10.729424 -10.729424 -0.015799095 0.0027624002 -0.046352856 -0.0038068292 -10.729424 0 665700 -10.729424 -10.729424 0.00028550021 0.0039957342 -0.0062958904 0.0031566568 -10.729424 0 665800 -10.729424 -10.729424 0.0008068682 6.0507862e-05 0.0020064492 0.00035364756 -10.729424 0 665900 -10.729424 -10.729424 -6.7596152e-05 -0.00021737272 3.6204023e-05 -2.1619757e-05 -10.729424 0 666000 -10.729424 -10.729424 4.4348952e-08 -5.1979277e-08 2.0162201e-07 -1.6595874e-08 -10.729424 0 666007 -10.729424 -10.729424 1.723014e-08 2.0505955e-08 1.4781775e-08 1.640269e-08 -10.729424 0 Loop time of 3.64157 on 1 procs for 611 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7294097343 -10.729423721 -10.729423721 Force two-norm initial, final = 0.0144503 1.00254e-10 Force max component initial, final = 0.0132276 5.39156e-11 Final line search alpha, max atom move = 1 5.39156e-11 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.115 | 3.115 | 3.115 | 0.0 | 85.54 Neigh | 0.0021009 | 0.0021009 | 0.0021009 | 0.0 | 0.06 Comm | 0.11941 | 0.11941 | 0.11941 | 0.0 | 3.28 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.03 Other | | 0.4036 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666007 -10.731474 -10.731474 -3.0758384 2.6642215 -2.5577637 -9.3339729 -10.731474 0 666100 -10.731521 -10.731521 -0.46396856 -0.59223976 -0.37249084 -0.42717508 -10.731521 0 666200 -10.731522 -10.731522 0.029318025 0.028244561 0.027938846 0.031770667 -10.731522 0 666300 -10.731522 -10.731522 -0.031432979 -0.043457649 -0.036853596 -0.013987692 -10.731522 0 666400 -10.731522 -10.731522 0.00053953543 0.0041392214 -0.0011334937 -0.0013871214 -10.731522 0 666424 -10.731522 -10.731522 0.00019764828 0.0002764091 0.00031021781 6.3179144e-06 -10.731522 0 Loop time of 2.51007 on 1 procs for 417 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7314742367 -10.731521541 -10.731521541 Force two-norm initial, final = 0.0269346 1.20636e-06 Force max component initial, final = 0.024542 8.15577e-07 Final line search alpha, max atom move = 1 8.15577e-07 Iterations, force evaluations = 417 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1303 | 2.1303 | 2.1303 | 0.0 | 84.87 Neigh | 0.025703 | 0.025703 | 0.025703 | 0.0 | 1.02 Comm | 0.076217 | 0.076217 | 0.076217 | 0.0 | 3.04 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.03 Other | | 0.2769 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666424 -10.734424 -10.734424 -4.3234643 3.9459089 -3.7624721 -13.15383 -10.734424 0 666500 -10.734515 -10.734515 -0.62721623 -0.59479809 -1.2697221 -0.017128488 -10.734515 0 666600 -10.734518 -10.734518 -0.24044553 -0.30277756 -0.17057148 -0.24798755 -10.734518 0 666700 -10.734518 -10.734518 -0.10777728 -0.1876314 -0.086941449 -0.048758986 -10.734518 0 666800 -10.734519 -10.734519 0.011310969 0.04259659 0.010937289 -0.019600973 -10.734519 0 666900 -10.734519 -10.734519 -0.012080058 -0.013472137 0.00014329484 -0.022911332 -10.734519 0 667000 -10.734519 -10.734519 -0.0039832526 -0.0079568269 -0.0046815306 0.00068859977 -10.734519 0 667100 -10.734519 -10.734519 0.0011217772 0.0017788805 -0.0017969122 0.0033833633 -10.734519 0 667200 -10.734519 -10.734519 -0.00032608565 -0.00056028816 -0.00012443113 -0.00029353765 -10.734519 0 667210 -10.734519 -10.734519 -0.00030889533 -0.0005150676 0.00021938534 -0.00063100373 -10.734519 0 Loop time of 4.68762 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7344241482 -10.7345191028 -10.7345191028 Force two-norm initial, final = 0.0381966 2.2232e-06 Force max component initial, final = 0.0345812 1.65896e-06 Final line search alpha, max atom move = 1 1.65896e-06 Iterations, force evaluations = 786 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7708 | 3.7708 | 3.7708 | 0.0 | 80.44 Neigh | 0.026839 | 0.026839 | 0.026839 | 0.0 | 0.57 Comm | 0.23214 | 0.23214 | 0.23214 | 0.0 | 4.95 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0015259 | 0.0015259 | 0.0015259 | 0.0 | 0.03 Other | | 0.656 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 667210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667210 -10.738126 -10.738126 -5.4173126 5.1743614 -5.1743456 -16.251954 -10.738126 0 667300 -10.738271 -10.738271 0.20231571 0.057119896 0.41735852 0.13246871 -10.738271 0 667400 -10.738273 -10.738273 -0.010428946 0.081603283 -0.17312351 0.060233384 -10.738273 0 667500 -10.738273 -10.738273 -0.16836583 -0.084896433 -0.36440004 -0.055801016 -10.738273 0 667600 -10.738274 -10.738274 0.0035860677 -0.0061107895 0.0017911534 0.015077839 -10.738274 0 667700 -10.738274 -10.738274 0.0034657071 0.0093888496 0.0035634751 -0.0025552035 -10.738274 0 667800 -10.738274 -10.738274 0.00011045638 0.00055932182 -0.0002807406 5.2787918e-05 -10.738274 0 667887 -10.738274 -10.738274 -3.1293664e-05 -5.6431597e-05 -0.00010856437 7.1114979e-05 -10.738274 0 Loop time of 4.0955 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7381262444 -10.7382739552 -10.7382739552 Force two-norm initial, final = 0.0477899 3.79e-07 Force max component initial, final = 0.0427186 2.8532e-07 Final line search alpha, max atom move = 1 2.8532e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4809 | 3.4809 | 3.4809 | 0.0 | 84.99 Neigh | 0.029973 | 0.029973 | 0.029973 | 0.0 | 0.73 Comm | 0.12672 | 0.12672 | 0.12672 | 0.0 | 3.09 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.0012994 | 0.0012994 | 0.0012994 | 0.0 | 0.03 Other | | 0.4564 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 667887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667887 -10.742351 -10.742351 -5.8227175 6.645507 -6.0667156 -18.046944 -10.742351 0 667900 -10.742502 -10.742502 -0.37041348 -0.7608352 -1.2628598 0.91245452 -10.742502 0 668000 -10.74253 -10.74253 -0.77712522 -0.83086459 -1.1657545 -0.33475657 -10.74253 0 668100 -10.742535 -10.742535 -0.40538005 -0.51730244 -0.38632578 -0.31251195 -10.742535 0 668200 -10.742535 -10.742535 -0.056577833 -0.088813538 -0.056144314 -0.024775646 -10.742535 0 668300 -10.742535 -10.742535 -0.063092668 -0.056161343 -0.063084036 -0.070032625 -10.742535 0 668400 -10.742535 -10.742535 0.0022325944 0.0027107802 0.0039602138 2.6789199e-05 -10.742535 0 668500 -10.742535 -10.742535 2.1851216e-05 5.3491299e-06 1.8538936e-05 4.1665582e-05 -10.742535 0 668593 -10.742535 -10.742535 1.8917948e-08 -4.4245727e-07 4.1650479e-07 8.2706319e-08 -10.742535 0 Loop time of 4.30794 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7423507231 -10.742535012 -10.742535012 Force two-norm initial, final = 0.0540342 8.51974e-09 Force max component initial, final = 0.0474262 1.63105e-09 Final line search alpha, max atom move = 0.5 8.15526e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5634 | 3.5634 | 3.5634 | 0.0 | 82.72 Neigh | 0.056345 | 0.056345 | 0.056345 | 0.0 | 1.31 Comm | 0.14887 | 0.14887 | 0.14887 | 0.0 | 3.46 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 0.03 Other | | 0.5377 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 29 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 : 668593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668593 -10.746705 -10.746705 -5.8588788 7.6851465 -7.0537153 -18.208068 -10.746705 0 668600 -10.746834 -10.746834 -0.82015864 -2.395226 -1.6989215 1.6336716 -10.746834 0 668700 -10.746894 -10.746894 0.29095768 0.25727295 0.39848586 0.21711423 -10.746894 0 668800 -10.746896 -10.746896 0.0070726151 -0.062561773 0.041212007 0.042567612 -10.746896 0 668900 -10.746896 -10.746896 -0.041628413 -0.049362109 -0.038944039 -0.036579092 -10.746896 0 669000 -10.746896 -10.746896 -0.0044561939 -0.01502128 -0.007820447 0.009473145 -10.746896 0 669100 -10.746896 -10.746896 0.0010201541 0.0038768463 0.0036289847 -0.0044453688 -10.746896 0 669200 -10.746896 -10.746896 -0.00044219059 -0.0013813154 -0.0036835339 0.0037382775 -10.746896 0 669250 -10.746896 -10.746896 -0.00059927342 -0.0001706443 -0.00059864005 -0.0010285359 -10.746896 0 Loop time of 3.95591 on 1 procs for 657 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7467048653 -10.7468956303 -10.7468956303 Force two-norm initial, final = 0.0561678 3.35898e-06 Force max component initial, final = 0.0478386 2.70251e-06 Final line search alpha, max atom move = 1 2.70251e-06 Iterations, force evaluations = 657 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3 | 3.3 | 3.3 | 0.0 | 83.42 Neigh | 0.065492 | 0.065492 | 0.065492 | 0.0 | 1.66 Comm | 0.16672 | 0.16672 | 0.16672 | 0.0 | 4.21 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.03 Other | | 0.4221 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669250 -10.750605 -10.750605 -5.2031601 8.4803596 -8.0514679 -16.038372 -10.750605 0 669300 -10.750753 -10.750753 0.059917486 -0.38883595 0.81079545 -0.24220705 -10.750753 0 669400 -10.750757 -10.750757 -0.021130326 -0.26871081 0.12332065 0.081999185 -10.750757 0 669500 -10.750757 -10.750757 0.11461765 0.19817253 0.042274473 0.10340594 -10.750757 0 669600 -10.750757 -10.750757 0.0013636167 -0.081689476 -0.0082298978 0.094010224 -10.750757 0 669700 -10.750758 -10.750758 -0.0032893517 -0.011199742 -0.0059689678 0.007300655 -10.750758 0 669800 -10.750758 -10.750758 0.0026486709 0.0043396576 0.0072113901 -0.003605035 -10.750758 0 669900 -10.750758 -10.750758 -0.0028992056 -0.0073166109 -0.0049598464 0.0035788406 -10.750758 0 670000 -10.750758 -10.750758 -0.0020182159 -0.0018395342 -0.0023449052 -0.0018702082 -10.750758 0 670100 -10.750758 -10.750758 -0.00028708804 9.9419089e-05 0.00018064465 -0.0011413279 -10.750758 0 670200 -10.750758 -10.750758 0.00014252336 0.00019764371 0.00031388555 -8.3959184e-05 -10.750758 0 670300 -10.750758 -10.750758 0.00019491383 0.00018585757 0.00011971204 0.00027917187 -10.750758 0 670400 -10.750758 -10.750758 -8.969214e-07 6.9237511e-06 -1.0029571e-05 4.1505543e-07 -10.750758 0 670500 -10.750758 -10.750758 -3.7861895e-05 -1.5246242e-05 -7.7142831e-05 -2.1196613e-05 -10.750758 0 670561 -10.750758 -10.750758 2.0225355e-07 -5.2470519e-07 1.456838e-06 -3.2537217e-07 -10.750758 0 Loop time of 7.82787 on 1 procs for 1311 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7506054715 -10.7507575571 -10.7507575571 Force two-norm initial, final = 0.0530043 4.23892e-09 Force max component initial, final = 0.0421285 3.8266e-09 Final line search alpha, max atom move = 1 3.8266e-09 Iterations, force evaluations = 1311 2617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.765 | 6.765 | 6.765 | 0.0 | 86.42 Neigh | 0.047117 | 0.047117 | 0.047117 | 0.0 | 0.60 Comm | 0.20212 | 0.20212 | 0.20212 | 0.0 | 2.58 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.01 Modify | 0.022915 | 0.022915 | 0.022915 | 0.0 | 0.29 Other | | 0.7903 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 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 : 670561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670561 -10.7533 -10.7533 -3.3758594 8.8605286 -8.1807973 -10.80731 -10.7533 0 670600 -10.753369 -10.753369 -0.422262 -0.13238612 -0.036194076 -1.0982058 -10.753369 0 670700 -10.753374 -10.753374 -0.039904792 -0.050384791 -0.015752496 -0.053577089 -10.753374 0 670800 -10.753374 -10.753374 0.0026238007 -0.0026230556 0.019117005 -0.0086225472 -10.753374 0 670900 -10.753374 -10.753374 0.0024996057 -0.0019594513 0.0036101149 0.0058481536 -10.753374 0 671000 -10.753374 -10.753374 -3.2516861e-05 -0.00016384814 -5.0611043e-05 0.00011690859 -10.753374 0 671100 -10.753374 -10.753374 -1.1585111e-06 1.8719529e-05 -1.3614564e-05 -8.580499e-06 -10.753374 0 671200 -10.753374 -10.753374 -1.3668619e-09 -1.0388025e-08 1.3720107e-08 -7.4326681e-09 -10.753374 0 671300 -10.753374 -10.753374 4.5979111e-10 -5.6387299e-11 1.7287887e-10 1.2628818e-09 -10.753374 0 671321 -10.753374 -10.753374 -1.4060669e-09 -1.9203814e-09 -1.502547e-09 -7.9527229e-10 -10.753374 0 Loop time of 4.52633 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7533000575 -10.7533736898 -10.7533736898 Force two-norm initial, final = 0.0430322 6.74094e-12 Force max component initial, final = 0.0283823 5.04143e-12 Final line search alpha, max atom move = 1 5.04143e-12 Iterations, force evaluations = 760 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0398 | 4.0398 | 4.0398 | 0.0 | 89.25 Neigh | 0.024541 | 0.024541 | 0.024541 | 0.0 | 0.54 Comm | 0.080153 | 0.080153 | 0.080153 | 0.0 | 1.77 Output | 0.020716 | 0.020716 | 0.020716 | 0.0 | 0.46 Modify | 0.021891 | 0.021891 | 0.021891 | 0.0 | 0.48 Other | | 0.3392 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 671321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671321 -10.753933 -10.753933 -0.67152097 8.3972191 -7.9736664 -2.4381156 -10.753933 0 671400 -10.753945 -10.753945 0.14034387 0.25815316 0.1135527 0.049325742 -10.753945 0 671500 -10.753945 -10.753945 -0.097007958 0.023229306 -0.13019066 -0.18406253 -10.753945 0 671600 -10.753946 -10.753946 -0.02395253 -0.03255921 -0.15109264 0.11179426 -10.753946 0 671700 -10.753946 -10.753946 -0.055548004 -0.076341297 0.0073687087 -0.097671422 -10.753946 0 671800 -10.753946 -10.753946 -0.00072903468 0.0034651205 -0.0049436705 -0.00070855396 -10.753946 0 671886 -10.753946 -10.753946 0.00018192792 8.5550078e-05 0.00037280317 8.7430508e-05 -10.753946 0 Loop time of 3.36853 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7539332243 -10.7539456786 -10.7539456786 Force two-norm initial, final = 0.0311551 1.22482e-06 Force max component initial, final = 0.0220502 9.79114e-07 Final line search alpha, max atom move = 1 9.79114e-07 Iterations, force evaluations = 565 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8159 | 2.8159 | 2.8159 | 0.0 | 83.59 Neigh | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.03 Comm | 0.10991 | 0.10991 | 0.10991 | 0.0 | 3.26 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.03 Other | | 0.4405 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671886 -10.751898 -10.751898 2.9412378 7.4017207 -7.1391904 8.5611832 -10.751898 0 671900 -10.75194 -10.75194 0.051443284 1.4012505 -0.89944635 -0.34747431 -10.75194 0 672000 -10.751944 -10.751944 0.14853199 0.35323491 0.18057638 -0.088215333 -10.751944 0 672100 -10.751945 -10.751945 -0.022788066 -0.15654223 0.04379285 0.044385185 -10.751945 0 672200 -10.751945 -10.751945 0.048547598 0.068380032 0.10966607 -0.032403303 -10.751945 0 672300 -10.751946 -10.751946 -0.05851832 -0.052591477 -0.11219023 -0.01077325 -10.751946 0 672400 -10.751946 -10.751946 -0.0026778717 0.0060406067 -0.00354453 -0.010529692 -10.751946 0 672500 -10.751946 -10.751946 0.0019547167 0.00599604 0.0012212038 -0.0013530936 -10.751946 0 672566 -10.751946 -10.751946 7.7200115e-05 0.00024661666 0.00010893097 -0.00012394728 -10.751946 0 Loop time of 4.04781 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7518975048 -10.7519455738 -10.7519455738 Force two-norm initial, final = 0.0355662 9.31853e-07 Force max component initial, final = 0.0224802 6.47543e-07 Final line search alpha, max atom move = 1 6.47543e-07 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5219 | 3.5219 | 3.5219 | 0.0 | 87.01 Neigh | 0.018386 | 0.018386 | 0.018386 | 0.0 | 0.45 Comm | 0.085527 | 0.085527 | 0.085527 | 0.0 | 2.11 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0013285 | 0.0013285 | 0.0013285 | 0.0 | 0.03 Other | | 0.4204 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 672566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672566 -10.747111 -10.747111 6.7881755 5.6595532 -5.7944447 20.499418 -10.747111 0 672600 -10.747321 -10.747321 0.08670126 1.6103546 -2.4001386 1.0498878 -10.747321 0 672700 -10.747334 -10.747334 0.0029252556 0.20298691 -0.13530969 -0.058901457 -10.747334 0 672800 -10.747335 -10.747335 -0.057403102 -0.016170525 0.002981049 -0.15901983 -10.747335 0 672900 -10.747335 -10.747335 0.048657261 0.0053989767 0.075314811 0.065257996 -10.747335 0 673000 -10.747335 -10.747335 -0.0043239804 -0.010345057 -0.0023427062 -0.00028417783 -10.747335 0 673100 -10.747335 -10.747335 -0.0035936397 -0.0055365443 -0.00056363935 -0.0046807355 -10.747335 0 673200 -10.747335 -10.747335 -8.0043654e-05 -0.00026327229 1.8023364e-05 5.1179611e-06 -10.747335 0 673220 -10.747335 -10.747335 -0.00029403794 -7.2672225e-05 -0.00041360048 -0.00039584111 -10.747335 0 Loop time of 3.9502 on 1 procs for 654 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7471106876 -10.7473350873 -10.7473350873 Force two-norm initial, final = 0.059202 1.59789e-06 Force max component initial, final = 0.0538333 1.08654e-06 Final line search alpha, max atom move = 1 1.08654e-06 Iterations, force evaluations = 654 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2001 | 3.2001 | 3.2001 | 0.0 | 81.01 Neigh | 0.027714 | 0.027714 | 0.027714 | 0.0 | 0.70 Comm | 0.195 | 0.195 | 0.195 | 0.0 | 4.94 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.021661 | 0.021661 | 0.021661 | 0.0 | 0.55 Other | | 0.5055 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 673220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673220 -10.740114 -10.740114 10.14026 3.4600504 -4.2142188 31.174948 -10.740114 0 673300 -10.740601 -10.740601 0.045960274 0.19729296 0.017463573 -0.076875715 -10.740601 0 673400 -10.740602 -10.740602 -0.084966292 0.042812204 0.018205055 -0.31591614 -10.740602 0 673500 -10.740603 -10.740603 -0.013542836 0.034782176 -0.0026392211 -0.072771464 -10.740603 0 673600 -10.740603 -10.740603 -0.014856432 -0.0042671917 -0.016597963 -0.023704143 -10.740603 0 673700 -10.740603 -10.740603 -0.0028917145 -0.0050601895 -0.0025355423 -0.0010794118 -10.740603 0 673800 -10.740603 -10.740603 2.6685323e-05 -0.00010885485 -0.0005310557 0.00071996652 -10.740603 0 673900 -10.740603 -10.740603 7.2766895e-05 7.0432286e-05 5.9126743e-05 8.8741655e-05 -10.740603 0 673926 -10.740603 -10.740603 -2.0684868e-08 9.2716003e-07 -1.7492496e-06 7.6003496e-07 -10.740603 0 Loop time of 4.26887 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7401139846 -10.740602922 -10.740602922 Force two-norm initial, final = 0.0851821 1.47759e-07 Force max component initial, final = 0.0818873 2.91877e-08 Final line search alpha, max atom move = 0.5 1.45938e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6396 | 3.6396 | 3.6396 | 0.0 | 85.26 Neigh | 0.051693 | 0.051693 | 0.051693 | 0.0 | 1.21 Comm | 0.14421 | 0.14421 | 0.14421 | 0.0 | 3.38 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0013471 | 0.0013471 | 0.0013471 | 0.0 | 0.03 Other | | 0.4318 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673926 -10.731825 -10.731825 12.446446 1.2388055 -2.709853 38.810386 -10.731825 0 674000 -10.73255 -10.73255 0.92804337 -0.42924095 1.9483804 1.2649907 -10.73255 0 674100 -10.732553 -10.732553 0.033334341 0.11314037 -0.16051696 0.14737961 -10.732553 0 674200 -10.732553 -10.732553 0.035352176 0.016814674 0.0037562281 0.085485626 -10.732553 0 674300 -10.732553 -10.732553 0.0020150555 0.0027454256 0.0012969739 0.0020027671 -10.732553 0 674400 -10.732553 -10.732553 -0.0011922827 -0.00075462465 -0.0018329303 -0.000989293 -10.732553 0 674500 -10.732553 -10.732553 6.238381e-05 -4.7263937e-05 0.00016924165 6.5173712e-05 -10.732553 0 674564 -10.732553 -10.732553 5.4483845e-05 0.00011979123 0.00017901938 -0.00013535907 -10.732553 0 Loop time of 3.85755 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7318249073 -10.7325532778 -10.7325532778 Force two-norm initial, final = 0.104792 6.70085e-07 Force max component initial, final = 0.10198 4.70612e-07 Final line search alpha, max atom move = 1 4.70612e-07 Iterations, force evaluations = 638 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9968 | 2.9968 | 2.9968 | 0.0 | 77.69 Neigh | 0.012651 | 0.012651 | 0.012651 | 0.0 | 0.33 Comm | 0.22328 | 0.22328 | 0.22328 | 0.0 | 5.79 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.03 Other | | 0.6234 | | | 16.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 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 : 674564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674564 -10.723156 -10.723156 13.432913 -0.7207482 -1.6577494 42.677236 -10.723156 0 674600 -10.723969 -10.723969 -0.48919448 -0.41636975 -0.65824242 -0.39297126 -10.723969 0 674700 -10.72401 -10.72401 0.052557925 -0.28753668 0.17137936 0.2738311 -10.72401 0 674800 -10.724012 -10.724012 0.36633658 0.64763034 0.34362464 0.10775476 -10.724012 0 674900 -10.724013 -10.724013 -0.098234228 -0.046310028 -0.20302756 -0.045365094 -10.724013 0 675000 -10.724014 -10.724014 0.0012166568 0.029272741 0.013118766 -0.038741537 -10.724014 0 675100 -10.724014 -10.724014 -0.0013290075 -0.0011836934 0.0069990735 -0.0098024026 -10.724014 0 675200 -10.724014 -10.724014 -0.0012052353 -0.00047058881 -0.0011487091 -0.0019964081 -10.724014 0 675300 -10.724014 -10.724014 -0.00034338163 -0.00023612268 -0.0011364759 0.00034245375 -10.724014 0 675400 -10.724014 -10.724014 5.2968931e-05 6.8227104e-05 5.5029635e-05 3.5650054e-05 -10.724014 0 675500 -10.724014 -10.724014 -2.2406397e-05 -4.3042568e-05 -4.6009125e-06 -1.9575711e-05 -10.724014 0 675517 -10.724014 -10.724014 6.3141531e-06 9.0174356e-06 2.7727562e-06 7.1522675e-06 -10.724014 0 Loop time of 5.74864 on 1 procs for 953 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7231562959 -10.7240139248 -10.7240139248 Force two-norm initial, final = 0.114979 3.34563e-08 Force max component initial, final = 0.112191 2.37209e-08 Final line search alpha, max atom move = 1 2.37209e-08 Iterations, force evaluations = 953 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7919 | 4.7919 | 4.7919 | 0.0 | 83.36 Neigh | 0.033015 | 0.033015 | 0.033015 | 0.0 | 0.57 Comm | 0.31236 | 0.31236 | 0.31236 | 0.0 | 5.43 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.01 Modify | 0.0018721 | 0.0018721 | 0.0018721 | 0.0 | 0.03 Other | | 0.6092 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 675517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675517 -10.714788 -10.714788 13.345891 -2.1375139 -0.97555953 43.150747 -10.714788 0 675600 -10.715624 -10.715624 0.074305512 1.1311571 -0.21338958 -0.69485097 -10.715624 0 675700 -10.715641 -10.715641 -0.041346802 0.27331925 0.34349894 -0.7408586 -10.715641 0 675800 -10.715645 -10.715645 0.0058528954 -0.48708788 0.44212215 0.062524417 -10.715645 0 675900 -10.715648 -10.715648 -0.067860052 -0.067553124 -0.060191079 -0.075835952 -10.715648 0 676000 -10.715648 -10.715648 0.0092254062 -0.0059342298 0.019055038 0.01455541 -10.715648 0 676100 -10.715648 -10.715648 -0.015134342 -0.004996271 -0.0001078257 -0.040298929 -10.715648 0 676200 -10.715648 -10.715648 0.00016145653 0.00036923218 -0.00014701531 0.00026215273 -10.715648 0 676223 -10.715648 -10.715648 -6.3345387e-09 3.4503432e-08 5.6960662e-08 -1.1046771e-07 -10.715648 0 Loop time of 4.23867 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7147875941 -10.7156483308 -10.7156483308 Force two-norm initial, final = 0.116297 7.59253e-08 Force max component initial, final = 0.113495 1.64972e-08 Final line search alpha, max atom move = 0.5 8.24862e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6124 | 3.6124 | 3.6124 | 0.0 | 85.22 Neigh | 0.07064 | 0.07064 | 0.07064 | 0.0 | 1.67 Comm | 0.12763 | 0.12763 | 0.12763 | 0.0 | 3.01 Output | 0.016493 | 0.016493 | 0.016493 | 0.0 | 0.39 Modify | 0.0013769 | 0.0013769 | 0.0013769 | 0.0 | 0.03 Other | | 0.4101 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 676223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676223 -10.707111 -10.707111 12.805424 -2.7198089 -0.10562555 41.241707 -10.707111 0 676300 -10.707866 -10.707866 -0.87171362 -1.0989604 -2.0428468 0.52666633 -10.707866 0 676400 -10.70788 -10.70788 -0.62287792 -1.0785293 -0.73739385 -0.052710605 -10.70788 0 676500 -10.707885 -10.707885 0.14925214 0.077595755 0.42276788 -0.052607218 -10.707885 0 676600 -10.70789 -10.70789 0.053805132 -0.10056517 0.15077544 0.11120512 -10.70789 0 676700 -10.707891 -10.707891 -0.11343225 -0.21740498 -0.026468949 -0.096422822 -10.707891 0 676800 -10.707891 -10.707891 0.0084727665 -0.00043610658 0.0037975887 0.022056817 -10.707891 0 676900 -10.707891 -10.707891 -0.0055015714 -0.017148759 -0.023525842 0.024169887 -10.707891 0 677000 -10.707891 -10.707891 -0.00011300538 -0.00026372936 -0.00025849621 0.00018320942 -10.707891 0 677100 -10.707891 -10.707891 -1.7695342e-05 -4.074303e-05 -4.5083726e-05 3.274073e-05 -10.707891 0 677121 -10.707891 -10.707891 -8.2821311e-05 -0.00012673744 -0.00012301043 1.283943e-06 -10.707891 0 Loop time of 5.40294 on 1 procs for 898 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7071114396 -10.7078911591 -10.7078911591 Force two-norm initial, final = 0.111209 4.65784e-07 Force max component initial, final = 0.108532 3.3374e-07 Final line search alpha, max atom move = 1 3.3374e-07 Iterations, force evaluations = 898 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5574 | 4.5574 | 4.5574 | 0.0 | 84.35 Neigh | 0.05347 | 0.05347 | 0.05347 | 0.0 | 0.99 Comm | 0.17937 | 0.17937 | 0.17937 | 0.0 | 3.32 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.01 Modify | 0.0017259 | 0.0017259 | 0.0017259 | 0.0 | 0.03 Other | | 0.6107 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 677121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677121 -10.70638 -10.70638 2.3120033 0.47150922 -1.0774418 7.5419425 -10.70638 0 677200 -10.706409 -10.706409 0.0085319481 0.002078196 0.0060116558 0.017505992 -10.706409 0 677300 -10.706409 -10.706409 -0.00049210229 -0.0014344249 0.034060314 -0.034102196 -10.706409 0 677383 -10.706409 -10.706409 0.00012462998 0.00034109759 -0.00039594115 0.00042873349 -10.706409 0 Loop time of 1.57816 on 1 procs for 262 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7063802095 -10.7064086935 -10.7064086935 Force two-norm initial, final = 0.0205323 1.7913e-06 Force max component initial, final = 0.019858 1.12885e-06 Final line search alpha, max atom move = 1 1.12885e-06 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3773 | 1.3773 | 1.3773 | 0.0 | 87.27 Neigh | 0.023538 | 0.023538 | 0.023538 | 0.0 | 1.49 Comm | 0.050478 | 0.050478 | 0.050478 | 0.0 | 3.20 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.03 Other | | 0.1263 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 677383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677383 -10.698831 -10.698831 11.67643 -3.2457521 0.064811853 38.210231 -10.698831 0 677400 -10.699412 -10.699412 -0.4761153 -0.18166952 -1.4717139 0.22503751 -10.699412 0 677500 -10.699487 -10.699487 0.52218769 0.83690821 0.41830942 0.31134545 -10.699487 0 677600 -10.69949 -10.69949 0.062459984 -0.19768307 0.083764443 0.30129858 -10.69949 0 677700 -10.699491 -10.699491 0.026726199 -0.056295384 -0.0049902951 0.14146428 -10.699491 0 677800 -10.699491 -10.699491 -0.010576173 -0.021448759 -0.040277844 0.029998083 -10.699491 0 677900 -10.699491 -10.699491 0.0037846264 0.0019508112 -0.00029382037 0.0096968883 -10.699491 0 678000 -10.699491 -10.699491 0.00022367928 -0.0039889013 0.0025369829 0.0021229563 -10.699491 0 678100 -10.699491 -10.699491 -0.00017996433 -0.00021142109 -0.00012750161 -0.00020097029 -10.699491 0 678200 -10.699491 -10.699491 -1.3811519e-05 -2.1907207e-05 3.227354e-06 -2.2754704e-05 -10.699491 0 678300 -10.699491 -10.699491 -9.5873033e-06 -5.2454228e-06 -1.3153406e-05 -1.0363081e-05 -10.699491 0 678400 -10.699491 -10.699491 -1.8784186e-07 -4.8872825e-07 1.9018119e-07 -2.6497854e-07 -10.699491 0 678440 -10.699491 -10.699491 1.1680223e-09 -6.4544647e-10 9.29117e-10 3.2203962e-09 -10.699491 0 Loop time of 6.39016 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6988305193 -10.6994911807 -10.6994911807 Force two-norm initial, final = 0.103133 2.82363e-10 Force max component initial, final = 0.100619 7.09074e-11 Final line search alpha, max atom move = 0.5 3.54537e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3452 | 5.3452 | 5.3452 | 0.0 | 83.65 Neigh | 0.053737 | 0.053737 | 0.053737 | 0.0 | 0.84 Comm | 0.26688 | 0.26688 | 0.26688 | 0.0 | 4.18 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.01 Modify | 0.0020554 | 0.0020554 | 0.0020554 | 0.0 | 0.03 Other | | 0.722 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 678440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678440 -10.693082 -10.693082 10.294427 -2.7632132 0.24690431 33.399591 -10.693082 0 678500 -10.693557 -10.693557 -1.4923098 -2.0784473 -0.48815254 -1.9103297 -10.693557 0 678600 -10.69359 -10.69359 -0.19192114 -0.055740882 -0.4366306 -0.08339193 -10.69359 0 678700 -10.693591 -10.693591 0.010558005 0.1140716 -0.068004598 -0.014392986 -10.693591 0 678800 -10.693591 -10.693591 -0.0006176345 0.00057594054 -0.00034939331 -0.0020794507 -10.693591 0 678840 -10.693591 -10.693591 -3.23658e-05 -5.2031522e-05 -2.9500578e-05 -1.5565299e-05 -10.693591 0 Loop time of 2.47569 on 1 procs for 400 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6930823826 -10.6935905105 -10.6935905105 Force two-norm initial, final = 0.0901319 4.83641e-07 Force max component initial, final = 0.0879964 1.37159e-07 Final line search alpha, max atom move = 1 1.37159e-07 Iterations, force evaluations = 400 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0282 | 2.0282 | 2.0282 | 0.0 | 81.93 Neigh | 0.052526 | 0.052526 | 0.052526 | 0.0 | 2.12 Comm | 0.15404 | 0.15404 | 0.15404 | 0.0 | 6.22 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.03 Other | | 0.24 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 678840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678840 -10.688353 -10.688353 8.4196724 -2.7273235 0.29544618 27.690894 -10.688353 0 678900 -10.688704 -10.688704 -0.16799778 -0.35689829 0.13532444 -0.28241948 -10.688704 0 679000 -10.688708 -10.688708 0.0040278552 0.018951737 0.34035222 -0.3472204 -10.688708 0 679100 -10.688708 -10.688708 0.017110666 -0.31601825 0.11165168 0.25569857 -10.688708 0 679200 -10.68871 -10.68871 -0.041207456 -0.039459734 -0.032989837 -0.051172797 -10.68871 0 679300 -10.68871 -10.68871 -0.00098815774 0.0028100595 0.00032324731 -0.00609778 -10.68871 0 679400 -10.68871 -10.68871 0.0013946963 0.0026599411 0.0020668373 -0.00054268939 -10.68871 0 679500 -10.68871 -10.68871 7.880293e-06 8.9106317e-06 5.6129371e-06 9.11731e-06 -10.68871 0 679546 -10.68871 -10.68871 -3.4474051e-08 1.6742631e-07 -3.085907e-07 3.7742239e-08 -10.68871 0 Loop time of 4.28742 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.688352507 -10.6887100734 -10.6887100734 Force two-norm initial, final = 0.0748608 1.1351e-08 Force max component initial, final = 0.0729903 2.33639e-09 Final line search alpha, max atom move = 0.5 1.1682e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7225 | 3.7225 | 3.7225 | 0.0 | 86.82 Neigh | 0.029005 | 0.029005 | 0.029005 | 0.0 | 0.68 Comm | 0.12374 | 0.12374 | 0.12374 | 0.0 | 2.89 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.021703 | 0.021703 | 0.021703 | 0.0 | 0.51 Other | | 0.3902 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679546 -10.684585 -10.684585 6.5518249 -2.5527614 0.30454903 21.903687 -10.684585 0 679600 -10.684815 -10.684815 -0.044975626 0.24267879 -0.30532839 -0.072277275 -10.684815 0 679700 -10.68482 -10.68482 0.035404181 0.15258194 -0.061792123 0.015422724 -10.68482 0 679800 -10.68482 -10.68482 -0.056379447 -0.1240126 -0.10201577 0.056890026 -10.68482 0 679900 -10.684821 -10.684821 -0.051745039 -0.052511526 -0.057246523 -0.045477068 -10.684821 0 680000 -10.684821 -10.684821 -0.016195207 -0.0010164422 -0.0033861923 -0.044182986 -10.684821 0 680100 -10.684821 -10.684821 -0.00022899398 -0.00023830755 -0.00042865567 -2.0018708e-05 -10.684821 0 680127 -10.684821 -10.684821 0.00048943521 0.0011891284 0.00030377187 -2.459463e-05 -10.684821 0 Loop time of 3.5135 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 = -10.6845854347 -10.6848208613 -10.6848208613 Force two-norm initial, final = 0.0593654 3.36397e-06 Force max component initial, final = 0.0577595 3.13686e-06 Final line search alpha, max atom move = 1 3.13686e-06 Iterations, force evaluations = 581 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9291 | 2.9291 | 2.9291 | 0.0 | 83.37 Neigh | 0.06248 | 0.06248 | 0.06248 | 0.0 | 1.78 Comm | 0.15973 | 0.15973 | 0.15973 | 0.0 | 4.55 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.03 Other | | 0.3608 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680127 -10.681725 -10.681725 4.9471864 -2.0435094 0.25773578 16.627333 -10.681725 0 680200 -10.681857 -10.681857 0.50434021 0.47884281 0.68718871 0.34698912 -10.681857 0 680300 -10.681861 -10.681861 -0.20970708 -0.10430536 -0.32264689 -0.202169 -10.681861 0 680400 -10.681861 -10.681861 0.0534733 0.029431366 0.058316759 0.072671776 -10.681861 0 680500 -10.681861 -10.681861 -0.024828916 0.059047787 -0.010362897 -0.12317164 -10.681861 0 680600 -10.681861 -10.681861 -0.00093180579 0.00080373292 -0.0012808245 -0.0023183258 -10.681861 0 680700 -10.681861 -10.681861 -0.00026069457 -0.00031207284 0.0003406634 -0.00081067428 -10.681861 0 680703 -10.681861 -10.681861 1.1930969e-05 4.2209387e-05 -4.5784617e-05 3.9368138e-05 -10.681861 0 Loop time of 3.48291 on 1 procs for 576 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6817250598 -10.6818610028 -10.6818610028 Force two-norm initial, final = 0.0451088 2.65164e-07 Force max component initial, final = 0.0438605 1.208e-07 Final line search alpha, max atom move = 1 1.208e-07 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9934 | 2.9934 | 2.9934 | 0.0 | 85.94 Neigh | 0.049483 | 0.049483 | 0.049483 | 0.0 | 1.42 Comm | 0.082548 | 0.082548 | 0.082548 | 0.0 | 2.37 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.03 Other | | 0.3561 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 680703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680703 -10.679725 -10.679725 3.7984427 -0.96694029 0.34933466 12.012934 -10.679725 0 680800 -10.679796 -10.679796 -0.46526329 -0.20471042 -0.63677848 -0.55430096 -10.679796 0 680900 -10.679796 -10.679796 0.010060131 0.021570874 0.0038165482 0.0047929689 -10.679796 0 681000 -10.679796 -10.679796 -0.0015699171 -0.010669663 -0.002933474 0.0088933856 -10.679796 0 681093 -10.679796 -10.679796 -2.7480022e-05 3.3824974e-05 1.3190043e-05 -0.00012945508 -10.679796 0 Loop time of 2.34812 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 = -10.679725318 -10.6797963351 -10.6797963351 Force two-norm initial, final = 0.0324503 5.9538e-07 Force max component initial, final = 0.0316964 3.41575e-07 Final line search alpha, max atom move = 1 3.41575e-07 Iterations, force evaluations = 390 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9717 | 1.9717 | 1.9717 | 0.0 | 83.97 Neigh | 0.0054519 | 0.0054519 | 0.0054519 | 0.0 | 0.23 Comm | 0.11614 | 0.11614 | 0.11614 | 0.0 | 4.95 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.00 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.03 Other | | 0.254 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681093 -10.678566 -10.678566 2.0906739 -0.767134 0.12663144 6.9125242 -10.678566 0 681100 -10.678582 -10.678582 -0.10310983 -0.18299938 -0.16827846 0.041948353 -10.678582 0 681200 -10.67859 -10.67859 0.0039667416 0.028844996 0.12537006 -0.14231484 -10.67859 0 681300 -10.67859 -10.67859 -0.054035189 -0.056886011 -0.066299097 -0.038920459 -10.67859 0 681400 -10.678591 -10.678591 0.00053262563 0.012695191 -0.017278071 0.0061807569 -10.678591 0 681500 -10.678591 -10.678591 -0.0034027712 -0.032229884 0.0011297576 0.020891813 -10.678591 0 681600 -10.678591 -10.678591 -0.0017739467 -0.0009492414 -0.0070942332 0.0027216345 -10.678591 0 681700 -10.678591 -10.678591 -0.0025019279 -0.0056830168 -0.0016017622 -0.00022100467 -10.678591 0 681800 -10.678591 -10.678591 -0.0004202233 -0.00042073359 -0.00042348077 -0.00041645554 -10.678591 0 681822 -10.678591 -10.678591 3.2005283e-05 4.0369334e-05 -1.8322873e-05 7.3969388e-05 -10.678591 0 Loop time of 4.34647 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 = -10.6785661349 -10.6785905963 -10.6785905963 Force two-norm initial, final = 0.0187296 4.7658e-07 Force max component initial, final = 0.0182424 1.95209e-07 Final line search alpha, max atom move = 1 1.95209e-07 Iterations, force evaluations = 729 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8434 | 3.8434 | 3.8434 | 0.0 | 88.43 Neigh | 0.0021663 | 0.0021663 | 0.0021663 | 0.0 | 0.05 Comm | 0.12354 | 0.12354 | 0.12354 | 0.0 | 2.84 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0014248 | 0.0014248 | 0.0014248 | 0.0 | 0.03 Other | | 0.3757 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 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 : 681822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681822 -10.678223 -10.678223 0.42556842 -0.62446769 -0.052651556 1.9538245 -10.678223 0 681900 -10.678226 -10.678226 -0.085391171 -0.091858361 -0.0045088005 -0.15980635 -10.678226 0 682000 -10.678226 -10.678226 -0.0083827833 -0.028747632 -0.010311727 0.013911009 -10.678226 0 682100 -10.678226 -10.678226 0.011548052 0.02163134 0.0058714125 0.0071414018 -10.678226 0 682192 -10.678226 -10.678226 -7.5627039e-05 -0.00018029816 -6.4526158e-05 1.7943203e-05 -10.678226 0 Loop time of 2.1907 on 1 procs for 370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6782231821 -10.6782259972 -10.6782259972 Force two-norm initial, final = 0.00555755 7.52811e-07 Force max component initial, final = 0.00515678 4.75882e-07 Final line search alpha, max atom move = 0.5 2.37941e-07 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7984 | 1.7984 | 1.7984 | 0.0 | 82.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094544 | 0.094544 | 0.094544 | 0.0 | 4.32 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.03 Other | | 0.2969 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682192 -10.678697 -10.678697 -0.60567791 0.65331941 0.074566292 -2.5449195 -10.678697 0 682200 -10.6787 -10.6787 -0.27046362 0.74986813 0.2431749 -1.8044339 -10.6787 0 682300 -10.678702 -10.678702 -0.086858802 -0.054467786 -0.14790375 -0.058204873 -10.678702 0 682400 -10.678702 -10.678702 -0.0017795575 0.0019223667 -0.0087485332 0.001487494 -10.678702 0 682473 -10.678702 -10.678702 -0.00073738202 -0.00046338152 -0.00080546071 -0.00094330383 -10.678702 0 Loop time of 1.67196 on 1 procs for 281 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6786974697 -10.6787016675 -10.6787016675 Force two-norm initial, final = 0.00709923 3.53377e-06 Force max component initial, final = 0.00671704 2.48976e-06 Final line search alpha, max atom move = 1 2.48976e-06 Iterations, force evaluations = 281 561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4181 | 1.4181 | 1.4181 | 0.0 | 84.82 Neigh | 0.021435 | 0.021435 | 0.021435 | 0.0 | 1.28 Comm | 0.066965 | 0.066965 | 0.066965 | 0.0 | 4.01 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.03 Other | | 0.1648 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682473 -10.679989 -10.679989 -2.2062827 0.76545609 -0.099873454 -7.2844306 -10.679989 0 682500 -10.680016 -10.680016 0.13308987 -1.1602642 0.44643356 1.1131002 -10.680016 0 682600 -10.680018 -10.680018 0.0050203424 -0.00074576036 0.0045646205 0.011242167 -10.680018 0 682700 -10.680018 -10.680018 0.0046328446 0.0047680575 0.0050802064 0.00405027 -10.680018 0 682800 -10.680018 -10.680018 -0.00059880937 -0.0011724548 -0.00072792861 0.00010395532 -10.680018 0 682900 -10.680018 -10.680018 0.00065812946 0.0014782511 -0.00030249193 0.00079862922 -10.680018 0 682947 -10.680018 -10.680018 -1.9221966e-05 5.3057509e-06 -4.7953503e-05 -1.5018146e-05 -10.680018 0 Loop time of 2.82472 on 1 procs for 474 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6799893216 -10.6800176334 -10.6800176334 Force two-norm initial, final = 0.0197208 2.25874e-07 Force max component initial, final = 0.0192258 1.2655e-07 Final line search alpha, max atom move = 1 1.2655e-07 Iterations, force evaluations = 474 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4029 | 2.4029 | 2.4029 | 0.0 | 85.07 Neigh | 0.0021331 | 0.0021331 | 0.0021331 | 0.0 | 0.08 Comm | 0.057618 | 0.057618 | 0.057618 | 0.0 | 2.04 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.03 Other | | 0.361 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 682947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682947 -10.682127 -10.682127 -3.5951089 0.94944224 -0.17254444 -11.562224 -10.682127 0 683000 -10.682196 -10.682196 -0.23970592 -0.84990042 -0.49244589 0.62322854 -10.682196 0 683100 -10.682199 -10.682199 0.44433049 0.59531777 0.47545758 0.26221613 -10.682199 0 683200 -10.6822 -10.6822 -0.076213675 -0.10235339 -0.083564706 -0.042722926 -10.6822 0 683300 -10.6822 -10.6822 -0.00044981962 0.037685066 -0.049569245 0.010534721 -10.6822 0 683400 -10.6822 -10.6822 0.0072239517 0.0049269843 0.010076328 0.0066685431 -10.6822 0 683500 -10.6822 -10.6822 1.8659401e-05 0.00025834734 9.1162852e-05 -0.00029353199 -10.6822 0 683600 -10.6822 -10.6822 -4.9795128e-05 -3.6143771e-05 -5.9330575e-05 -5.3911037e-05 -10.6822 0 683654 -10.6822 -10.6822 -6.1544186e-08 -5.5651894e-08 5.2897161e-08 -1.8187782e-07 -10.6822 0 Loop time of 4.23631 on 1 procs for 707 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6821268065 -10.6821997699 -10.6821997699 Force two-norm initial, final = 0.0312553 2.78945e-08 Force max component initial, final = 0.0305125 6.15526e-09 Final line search alpha, max atom move = 0.5 3.07763e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4748 | 3.4748 | 3.4748 | 0.0 | 82.02 Neigh | 0.025796 | 0.025796 | 0.025796 | 0.0 | 0.61 Comm | 0.13558 | 0.13558 | 0.13558 | 0.0 | 3.20 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0013473 | 0.0013473 | 0.0013473 | 0.0 | 0.03 Other | | 0.5985 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 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 : 683654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683654 -10.685139 -10.685139 -4.7664948 1.7169086 -0.081004369 -15.935389 -10.685139 0 683700 -10.685273 -10.685273 -0.6597302 -1.5091722 -0.24337441 -0.22664399 -10.685273 0 683800 -10.685281 -10.685281 -0.013501856 -0.011360716 -0.0083612026 -0.020783648 -10.685281 0 683900 -10.685281 -10.685281 -0.01127061 -0.0033263856 -0.0022306442 -0.0282548 -10.685281 0 684000 -10.685281 -10.685281 -2.6208038e-06 -0.00067748343 -0.0003532437 0.0010228647 -10.685281 0 684100 -10.685281 -10.685281 0.00012362826 0.0005400057 -0.00023047564 6.1354712e-05 -10.685281 0 684118 -10.685281 -10.685281 0.00023886851 7.6432297e-05 3.2595458e-05 0.00060757777 -10.685281 0 Loop time of 2.80633 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 = -10.6851385365 -10.6852805646 -10.6852805646 Force two-norm initial, final = 0.0431569 1.63883e-06 Force max component initial, final = 0.0420449 1.60306e-06 Final line search alpha, max atom move = 1 1.60306e-06 Iterations, force evaluations = 464 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3242 | 2.3242 | 2.3242 | 0.0 | 82.82 Neigh | 0.029979 | 0.029979 | 0.029979 | 0.0 | 1.07 Comm | 0.13546 | 0.13546 | 0.13546 | 0.0 | 4.83 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.03 Other | | 0.3156 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 18 Dangerous builds = 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 : 684118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684118 -10.689062 -10.689062 -6.1183962 2.0911081 -0.10757896 -20.338718 -10.689062 0 684200 -10.689281 -10.689281 -0.74805662 -0.39709073 -1.1643435 -0.68273565 -10.689281 0 684300 -10.689288 -10.689288 0.35956414 0.28866106 0.42678831 0.36324304 -10.689288 0 684400 -10.689289 -10.689289 -0.3573175 -0.28253761 -0.23628301 -0.55313189 -10.689289 0 684500 -10.689291 -10.689291 -0.0069722827 -0.0075618712 -0.00075079116 -0.012604186 -10.689291 0 684600 -10.689291 -10.689291 0.00044023635 0.00019121976 0.00028482564 0.00084466364 -10.689291 0 684700 -10.689291 -10.689291 -3.7920743e-05 -2.4118611e-05 8.2379741e-06 -9.7881591e-05 -10.689291 0 684800 -10.689291 -10.689291 3.3153248e-07 5.2813809e-07 -5.1676149e-07 9.8322084e-07 -10.689291 0 684818 -10.689291 -10.689291 -2.0473955e-07 -1.1505877e-07 -5.164286e-07 1.7268725e-08 -10.689291 0 Loop time of 4.21268 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6890615608 -10.6892910124 -10.6892910124 Force two-norm initial, final = 0.0550423 1.40593e-09 Force max component initial, final = 0.0536484 1.3618e-09 Final line search alpha, max atom move = 1 1.3618e-09 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5811 | 3.5811 | 3.5811 | 0.0 | 85.01 Neigh | 0.02375 | 0.02375 | 0.02375 | 0.0 | 0.56 Comm | 0.10681 | 0.10681 | 0.10681 | 0.0 | 2.54 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.021728 | 0.021728 | 0.021728 | 0.0 | 0.52 Other | | 0.479 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 14 Dangerous builds = 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 : 684818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684818 -10.693942 -10.693942 -7.6621395 2.2995282 -0.25454937 -25.031397 -10.693942 0 684900 -10.694286 -10.694286 -0.29481104 -0.14829416 -0.29319358 -0.44294539 -10.694286 0 685000 -10.694288 -10.694288 0.01742714 0.022710339 0.0075298838 0.022041197 -10.694288 0 685100 -10.694288 -10.694288 0.0010464421 0.0015137918 0.0067426729 -0.0051171383 -10.694288 0 685198 -10.694288 -10.694288 -6.924976e-07 1.5483067e-05 -1.1546911e-05 -6.0136483e-06 -10.694288 0 Loop time of 2.33236 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.6939422312 -10.6942881503 -10.6942881503 Force two-norm initial, final = 0.0676324 2.63723e-07 Force max component initial, final = 0.066004 4.77203e-08 Final line search alpha, max atom move = 0.5 2.38602e-08 Iterations, force evaluations = 380 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8948 | 1.8948 | 1.8948 | 0.0 | 81.24 Neigh | 0.046554 | 0.046554 | 0.046554 | 0.0 | 2.00 Comm | 0.11213 | 0.11213 | 0.11213 | 0.0 | 4.81 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.00 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.03 Other | | 0.278 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 18 Dangerous builds = 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 : 685198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685198 -10.699822 -10.699822 -8.8565143 2.682575 -0.18965733 -29.06246 -10.699822 0 685200 -10.699845 -10.699845 -2.8610346 -3.9365382 -3.9563259 -0.69023962 -10.699845 0 685300 -10.700282 -10.700282 -0.91464409 -0.78143975 -0.66850344 -1.2939891 -10.700282 0 685400 -10.700292 -10.700292 -0.10828311 -0.032819957 -0.11146175 -0.18056763 -10.700292 0 685500 -10.700292 -10.700292 0.043010465 -0.037722619 0.026762417 0.1399916 -10.700292 0 685600 -10.700292 -10.700292 -0.016331351 0.0095523033 -0.082689478 0.024143122 -10.700292 0 685700 -10.700292 -10.700292 -0.0033109143 -0.0014253075 -0.0023211117 -0.0061863237 -10.700292 0 685800 -10.700292 -10.700292 -0.0022621017 -0.0028775481 -0.00079838776 -0.0031103692 -10.700292 0 685900 -10.700292 -10.700292 -0.00054365739 -0.00045674259 -0.00056894924 -0.00060528035 -10.700292 0 685926 -10.700292 -10.700292 4.1367084e-06 3.4432326e-05 7.6333208e-06 -2.9655522e-05 -10.700292 0 Loop time of 4.44966 on 1 procs for 728 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6998220631 -10.7002924243 -10.7002924243 Force two-norm initial, final = 0.0785205 3.94842e-07 Force max component initial, final = 0.0766013 9.07059e-08 Final line search alpha, max atom move = 0.5 4.5353e-08 Iterations, force evaluations = 728 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8718 | 3.8718 | 3.8718 | 0.0 | 87.01 Neigh | 0.049549 | 0.049549 | 0.049549 | 0.0 | 1.11 Comm | 0.14113 | 0.14113 | 0.14113 | 0.0 | 3.17 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 0.03 Other | | 0.3855 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 24 Dangerous builds = 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 : 685926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685926 -10.706683 -10.706683 -9.9411321 2.8252024 -0.023086133 -32.625513 -10.706683 0 686000 -10.70725 -10.70725 -0.38707158 0.3902919 -1.1756294 -0.37587726 -10.70725 0 686100 -10.707283 -10.707283 0.26572889 0.69354045 -0.11010963 0.21375585 -10.707283 0 686200 -10.707284 -10.707284 0.087983676 0.080392784 -0.002686169 0.18624441 -10.707284 0 686300 -10.707284 -10.707284 -0.014336363 -0.010569992 -0.017383116 -0.015055983 -10.707284 0 686400 -10.707284 -10.707284 -0.00071608126 -0.0017735434 -3.6051106e-05 -0.0003386493 -10.707284 0 686500 -10.707284 -10.707284 0.00015796125 -0.00021290225 -0.0001972849 0.00088407091 -10.707284 0 686600 -10.707284 -10.707284 1.095507e-06 1.6660073e-06 -3.1626448e-07 1.9367782e-06 -10.707284 0 686625 -10.707284 -10.707284 1.1887295e-08 1.3620506e-06 -8.6078566e-07 -4.6560307e-07 -10.707284 0 Loop time of 4.30597 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7066829041 -10.7072841279 -10.7072841279 Force two-norm initial, final = 0.0881046 6.40211e-09 Force max component initial, final = 0.0859522 3.58614e-09 Final line search alpha, max atom move = 1 3.58614e-09 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.525 | 3.525 | 3.525 | 0.0 | 81.86 Neigh | 0.13007 | 0.13007 | 0.13007 | 0.0 | 3.02 Comm | 0.20613 | 0.20613 | 0.20613 | 0.0 | 4.79 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0013788 | 0.0013788 | 0.0013788 | 0.0 | 0.03 Other | | 0.4431 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686625 -10.714433 -10.714433 -11.314952 1.8953376 0.12971588 -35.969909 -10.714433 0 686700 -10.715138 -10.715138 -0.84901039 -0.20912585 -1.5783746 -0.7595307 -10.715138 0 686800 -10.715166 -10.715166 0.059403639 0.63442075 0.18558842 -0.64179826 -10.715166 0 686900 -10.715168 -10.715168 0.018910523 0.0070500532 0.022312134 0.027369382 -10.715168 0 687000 -10.715168 -10.715168 0.0020835601 0.0018836275 0.0023911397 0.0019759131 -10.715168 0 687100 -10.715168 -10.715168 7.9148249e-05 6.7613746e-05 0.00045172403 -0.00028189303 -10.715168 0 687200 -10.715168 -10.715168 -2.4805742e-05 -2.1722077e-05 -2.721525e-05 -2.54799e-05 -10.715168 0 687237 -10.715168 -10.715168 -5.5512931e-07 4.4656634e-06 3.5219841e-06 -9.6530355e-06 -10.715168 0 Loop time of 3.81644 on 1 procs for 612 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7144333561 -10.7151677772 -10.7151677772 Force two-norm initial, final = 0.0968928 2.95531e-08 Force max component initial, final = 0.0947146 2.54191e-08 Final line search alpha, max atom move = 1 2.54191e-08 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2743 | 3.2743 | 3.2743 | 0.0 | 85.79 Neigh | 0.17738 | 0.17738 | 0.17738 | 0.0 | 4.65 Comm | 0.085101 | 0.085101 | 0.085101 | 0.0 | 2.23 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.03 Other | | 0.2783 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 687237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687237 -10.722907 -10.722907 -11.866931 1.3062292 0.78033062 -37.687354 -10.722907 0 687300 -10.723712 -10.723712 -2.6389665 -4.1231451 2.0476323 -5.8413866 -10.723712 0 687400 -10.723721 -10.723721 -0.44289744 -0.52585333 -0.28216633 -0.52067265 -10.723721 0 687500 -10.723723 -10.723723 0.0026182544 -0.0017003817 -0.0067663349 0.01632148 -10.723723 0 687600 -10.723723 -10.723723 0.00095671254 -2.5675965e-05 0.00092560196 0.0019702116 -10.723723 0 687700 -10.723723 -10.723723 0.00073523621 0.0011289588 0.0013559285 -0.00027917868 -10.723723 0 687800 -10.723723 -10.723723 4.6719507e-05 9.7195225e-05 5.860385e-05 -1.5640553e-05 -10.723723 0 687900 -10.723723 -10.723723 8.4416283e-08 1.2758897e-07 1.0272543e-07 2.2934453e-08 -10.723723 0 687914 -10.723723 -10.723723 1.0163807e-07 1.9374611e-07 1.4476658e-07 -3.3598489e-08 -10.723723 0 Loop time of 4.14759 on 1 procs for 677 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7229065876 -10.7237230457 -10.7237230457 Force two-norm initial, final = 0.10147 7.29422e-10 Force max component initial, final = 0.0991816 5.09524e-10 Final line search alpha, max atom move = 1 5.09524e-10 Iterations, force evaluations = 677 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3588 | 3.3588 | 3.3588 | 0.0 | 80.98 Neigh | 0.09326 | 0.09326 | 0.09326 | 0.0 | 2.25 Comm | 0.082292 | 0.082292 | 0.082292 | 0.0 | 1.98 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0013359 | 0.0013359 | 0.0013359 | 0.0 | 0.03 Other | | 0.6117 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 687914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687914 -10.731715 -10.731715 -11.685164 0.35370887 1.8483919 -37.257594 -10.731715 0 688000 -10.732524 -10.732524 -0.64761042 -1.6791232 -1.4626859 1.1989779 -10.732524 0 688100 -10.73253 -10.73253 -0.032718741 -0.01631433 -0.039766855 -0.042075039 -10.73253 0 688200 -10.73253 -10.73253 -0.0074340913 -0.010847405 0.01984355 -0.031298419 -10.73253 0 688300 -10.73253 -10.73253 -0.012432915 -0.004141977 -0.019583677 -0.013573092 -10.73253 0 688400 -10.73253 -10.73253 0.011111982 -0.0067515618 0.032931701 0.007155807 -10.73253 0 688500 -10.73253 -10.73253 0.0021735009 -9.4493007e-05 0.003929015 0.0026859807 -10.73253 0 688600 -10.73253 -10.73253 -0.00010807293 -0.00038589809 -0.00058651221 0.0006481915 -10.73253 0 688620 -10.73253 -10.73253 7.0403385e-08 1.7808571e-06 1.0320054e-07 -1.6728475e-06 -10.73253 0 Loop time of 4.35929 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7317150202 -10.7325301084 -10.7325301084 Force two-norm initial, final = 0.100403 5.15206e-07 Force max component initial, final = 0.0979952 1.14691e-07 Final line search alpha, max atom move = 0.5 5.73453e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6686 | 3.6686 | 3.6686 | 0.0 | 84.16 Neigh | 0.055806 | 0.055806 | 0.055806 | 0.0 | 1.28 Comm | 0.16905 | 0.16905 | 0.16905 | 0.0 | 3.88 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0013545 | 0.0013545 | 0.0013545 | 0.0 | 0.03 Other | | 0.4642 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 688620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688620 -10.740224 -10.740224 -11.216898 -1.4655532 2.6587989 -34.84394 -10.740224 0 688700 -10.740897 -10.740897 -0.56661257 -0.65000245 -1.2755084 0.22567309 -10.740897 0 688800 -10.740939 -10.740939 0.26194215 0.13043624 -0.31898531 0.97437553 -10.740939 0 688900 -10.740943 -10.740943 0.2797488 0.22319981 0.043941849 0.57210472 -10.740943 0 689000 -10.740945 -10.740945 0.057027144 0.015097726 0.11167707 0.044306638 -10.740945 0 689100 -10.740945 -10.740945 0.0030431218 0.002815232 0.0038417315 0.0024724018 -10.740945 0 689200 -10.740945 -10.740945 0.0016079837 0.006716538 0.00025696622 -0.0021495531 -10.740945 0 689300 -10.740945 -10.740945 0.0019642613 0.00060911575 0.0030135955 0.0022700726 -10.740945 0 689342 -10.740945 -10.740945 -0.00011689696 -3.0435141e-05 1.6539167e-05 -0.00033679492 -10.740945 0 Loop time of 4.60857 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7402235853 -10.7409454032 -10.7409454032 Force two-norm initial, final = 0.0941455 9.0497e-07 Force max component initial, final = 0.0915979 8.85473e-07 Final line search alpha, max atom move = 1 8.85473e-07 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6636 | 3.6636 | 3.6636 | 0.0 | 79.50 Neigh | 0.23975 | 0.23975 | 0.23975 | 0.0 | 5.20 Comm | 0.19289 | 0.19289 | 0.19289 | 0.0 | 4.19 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0014722 | 0.0014722 | 0.0014722 | 0.0 | 0.03 Other | | 0.5106 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689342 -10.747619 -10.747619 -9.571216 -3.5152372 4.1591143 -29.357525 -10.747619 0 689400 -10.748107 -10.748107 0.058851052 -0.85787662 0.4386912 0.59573857 -10.748107 0 689500 -10.748129 -10.748129 -0.028536756 -0.073238067 -0.026568275 0.014196075 -10.748129 0 689600 -10.748129 -10.748129 -0.025273814 -0.0099594558 -0.023024693 -0.042837292 -10.748129 0 689700 -10.748129 -10.748129 0.0008793827 0.0013672502 0.00032705756 0.00094384035 -10.748129 0 689800 -10.748129 -10.748129 0.0021564212 0.0028765414 -0.0067058292 0.010298551 -10.748129 0 689900 -10.748129 -10.748129 3.2501555e-05 -0.0022127422 -0.0025454192 0.0048556661 -10.748129 0 690000 -10.748129 -10.748129 -0.00061389115 -0.0031547755 -0.00073018902 0.0020432911 -10.748129 0 690075 -10.748129 -10.748129 -0.00011736005 -7.5436079e-05 -0.00018762453 -8.9019546e-05 -10.748129 0 Loop time of 4.52847 on 1 procs for 733 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7476192395 -10.7481293176 -10.7481293176 Force two-norm initial, final = 0.0803478 6.7666e-07 Force max component initial, final = 0.077138 4.92768e-07 Final line search alpha, max atom move = 0.5 2.46384e-07 Iterations, force evaluations = 733 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7496 | 3.7496 | 3.7496 | 0.0 | 82.80 Neigh | 0.11915 | 0.11915 | 0.11915 | 0.0 | 2.63 Comm | 0.15006 | 0.15006 | 0.15006 | 0.0 | 3.31 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.021832 | 0.021832 | 0.021832 | 0.0 | 0.48 Other | | 0.4875 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 690075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690075 -10.752994 -10.752994 -6.9084967 -5.7490666 5.8971676 -20.873591 -10.752994 0 690100 -10.753232 -10.753232 -0.67624164 -0.35614626 -0.204178 -1.4684007 -10.753232 0 690200 -10.753249 -10.753249 -0.052934439 0.086673602 0.092742279 -0.3382192 -10.753249 0 690300 -10.753251 -10.753251 -0.078527873 -0.24409411 -0.13900446 0.14751495 -10.753251 0 690400 -10.753252 -10.753252 -0.033491141 -0.1097882 -0.036098692 0.045413469 -10.753252 0 690500 -10.753254 -10.753254 -0.033840302 -0.056796182 -0.046636104 0.0019113796 -10.753254 0 690600 -10.753254 -10.753254 -0.0065034031 -0.0062990092 -0.013897298 0.00068609746 -10.753254 0 690700 -10.753254 -10.753254 -0.0034250466 -0.003675082 0.006469471 -0.013069529 -10.753254 0 690800 -10.753254 -10.753254 -0.0029166585 -0.0022758786 -0.0031806056 -0.0032934913 -10.753254 0 690900 -10.753254 -10.753254 0.00011269341 8.7374546e-05 0.00016180726 8.8898421e-05 -10.753254 0 691000 -10.753254 -10.753254 -6.3381584e-09 -8.0588196e-08 -7.15086e-08 1.3308232e-07 -10.753254 0 691100 -10.753254 -10.753254 -7.3091839e-09 4.4971801e-08 2.7007218e-11 -6.692636e-08 -10.753254 0 691144 -10.753254 -10.753254 3.028845e-10 7.4786076e-10 7.801631e-10 -6.1937036e-10 -10.753254 0 Loop time of 6.48924 on 1 procs for 1069 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7529938997 -10.753254064 -10.753254064 Force two-norm initial, final = 0.0602649 3.41886e-12 Force max component initial, final = 0.0548254 2.04831e-12 Final line search alpha, max atom move = 1 2.04831e-12 Iterations, force evaluations = 1069 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5892 | 5.5892 | 5.5892 | 0.0 | 86.13 Neigh | 0.050924 | 0.050924 | 0.050924 | 0.0 | 0.78 Comm | 0.29928 | 0.29928 | 0.29928 | 0.0 | 4.61 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.01 Modify | 0.0020511 | 0.0020511 | 0.0020511 | 0.0 | 0.03 Other | | 0.5474 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 19 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691144 -10.755712 -10.755712 -3.5068648 -7.7732939 7.6032177 -10.350518 -10.755712 0 691200 -10.755777 -10.755777 -0.098388368 0.44023565 0.13703599 -0.87243674 -10.755777 0 691300 -10.755781 -10.755781 -0.098132089 0.080231744 0.017448551 -0.39207656 -10.755781 0 691400 -10.755782 -10.755782 -0.15493549 -0.16078034 -0.11162984 -0.19239629 -10.755782 0 691500 -10.755782 -10.755782 0.0021061599 -0.23884716 -0.1275749 0.37274054 -10.755782 0 691600 -10.755782 -10.755782 0.012488531 0.011873519 0.010996454 0.014595622 -10.755782 0 691700 -10.755782 -10.755782 -0.00017103756 -1.914416e-05 -4.0333702e-05 -0.00045363481 -10.755782 0 691800 -10.755782 -10.755782 -5.7505589e-05 -0.00016410109 -0.00019581785 0.00018740217 -10.755782 0 691853 -10.755782 -10.755782 2.5402995e-07 -2.4837119e-07 -2.1330723e-06 3.1435333e-06 -10.755782 0 Loop time of 4.27795 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7557116031 -10.7557823226 -10.7557823226 Force two-norm initial, final = 0.0399572 1.33015e-07 Force max component initial, final = 0.0271791 2.54291e-08 Final line search alpha, max atom move = 0.5 1.27146e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7147 | 3.7147 | 3.7147 | 0.0 | 86.83 Neigh | 0.023618 | 0.023618 | 0.023618 | 0.0 | 0.55 Comm | 0.20466 | 0.20466 | 0.20466 | 0.0 | 4.78 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 0.03 Other | | 0.3334 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691853 -10.755696 -10.755696 0.23692682 -9.0163758 9.0012243 0.72593201 -10.755696 0 691900 -10.755706 -10.755706 0.0337617 -0.122427 0.089328318 0.13438378 -10.755706 0 692000 -10.755706 -10.755706 0.027162742 0.031989317 0.025360023 0.024138885 -10.755706 0 692100 -10.755706 -10.755706 -0.0058456056 -0.020688308 0.0030829106 6.8581182e-05 -10.755706 0 692200 -10.755706 -10.755706 -4.7464536e-05 7.6886194e-05 -0.00013112626 -8.8153547e-05 -10.755706 0 692300 -10.755706 -10.755706 -0.0002279741 0.00030901513 -0.00033503152 -0.00065790589 -10.755706 0 692400 -10.755706 -10.755706 6.6396449e-06 3.0232734e-05 4.7090113e-05 -5.7403912e-05 -10.755706 0 692410 -10.755706 -10.755706 -8.138965e-05 -6.4895945e-05 -0.00012523388 -5.4039121e-05 -10.755706 0 Loop time of 3.32156 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7556957262 -10.7557064916 -10.7557064916 Force two-norm initial, final = 0.0335543 4.002e-07 Force max component initial, final = 0.0236729 3.28736e-07 Final line search alpha, max atom move = 1 3.28736e-07 Iterations, force evaluations = 557 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8644 | 2.8644 | 2.8644 | 0.0 | 86.24 Neigh | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.03 Comm | 0.076817 | 0.076817 | 0.076817 | 0.0 | 2.31 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.021428 | 0.021428 | 0.021428 | 0.0 | 0.65 Other | | 0.3576 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692410 -10.753463 -10.753463 3.2534334 -9.6767496 9.7014943 9.7355555 -10.753463 0 692500 -10.753519 -10.753519 -0.22158779 -0.24435897 -0.32001774 -0.10038665 -10.753519 0 692600 -10.75352 -10.75352 -0.032349783 -0.038201994 -0.0036140824 -0.055233271 -10.75352 0 692700 -10.75352 -10.75352 -0.037807345 -0.046844414 -0.083829354 0.017251734 -10.75352 0 692800 -10.75352 -10.75352 0.098652905 0.12243729 0.12141564 0.052105787 -10.75352 0 692900 -10.75352 -10.75352 0.00010326207 0.0089223662 0.015111129 -0.023723709 -10.75352 0 693000 -10.75352 -10.75352 -0.012297299 -0.010339579 -0.012252505 -0.014299815 -10.75352 0 693100 -10.75352 -10.75352 -0.00060885058 -0.0014843308 -0.0013344957 0.00099227472 -10.75352 0 693146 -10.75352 -10.75352 0.00019994507 0.00015484779 0.00011451169 0.00033047574 -10.75352 0 Loop time of 4.41468 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7534625231 -10.7535200963 -10.7535200963 Force two-norm initial, final = 0.0445191 1.27359e-06 Force max component initial, final = 0.0255613 8.67645e-07 Final line search alpha, max atom move = 1 8.67645e-07 Iterations, force evaluations = 736 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7499 | 3.7499 | 3.7499 | 0.0 | 84.94 Neigh | 0.0021951 | 0.0021951 | 0.0021951 | 0.0 | 0.05 Comm | 0.16478 | 0.16478 | 0.16478 | 0.0 | 3.73 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0014343 | 0.0014343 | 0.0014343 | 0.0 | 0.03 Other | | 0.4961 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 693146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693146 -10.749883 -10.749883 5.0494101 -9.851133 9.6251392 15.374224 -10.749883 0 693200 -10.750012 -10.750012 0.20675083 0.20342568 0.17850397 0.23832285 -10.750012 0 693300 -10.750015 -10.750015 -0.071955595 0.0094007404 -0.10929234 -0.11597518 -10.750015 0 693400 -10.750015 -10.750015 -0.039814578 -0.11304667 0.025883829 -0.032280894 -10.750015 0 693500 -10.750015 -10.750015 -0.017942868 -0.016713441 -0.021334204 -0.015780958 -10.750015 0 693600 -10.750015 -10.750015 0.00069096918 0.0010767084 0.00085820222 0.00013799688 -10.750015 0 693700 -10.750015 -10.750015 2.2361888e-05 9.58869e-06 7.8031381e-05 -2.0534407e-05 -10.750015 0 693749 -10.750015 -10.750015 -5.1857275e-06 -1.3651269e-05 2.4765436e-06 -4.3824566e-06 -10.750015 0 Loop time of 3.65305 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7498833332 -10.7500153494 -10.7500153494 Force two-norm initial, final = 0.0549905 5.91644e-08 Force max component initial, final = 0.0403705 3.58619e-08 Final line search alpha, max atom move = 1 3.58619e-08 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1319 | 3.1319 | 3.1319 | 0.0 | 85.73 Neigh | 0.02073 | 0.02073 | 0.02073 | 0.0 | 0.57 Comm | 0.14409 | 0.14409 | 0.14409 | 0.0 | 3.94 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.03 Other | | 0.355 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693749 -10.745774 -10.745774 5.5814035 -9.352863 8.4049991 17.692074 -10.745774 0 693800 -10.745928 -10.745928 0.62546583 -0.4315088 0.47225036 1.8356559 -10.745928 0 693900 -10.745939 -10.745939 -0.49956829 -0.016681484 -0.6478198 -0.83420357 -10.745939 0 694000 -10.745943 -10.745943 -0.074134601 -0.37790528 0.037870856 0.11763062 -10.745943 0 694100 -10.745944 -10.745944 0.078782558 0.059729805 0.055564679 0.12105319 -10.745944 0 694200 -10.745945 -10.745945 -0.012880189 0.042667062 0.015032472 -0.0963401 -10.745945 0 694300 -10.745945 -10.745945 0.0070045893 -0.0091920406 -0.0070961882 0.037301997 -10.745945 0 694400 -10.745945 -10.745945 -0.0095859938 0.0013304749 0.0084945269 -0.038582983 -10.745945 0 694500 -10.745945 -10.745945 0.0013226829 0.00033983443 0.0045625276 -0.00093431316 -10.745945 0 694600 -10.745945 -10.745945 0.00019987495 0.00053931278 -5.1644465e-05 0.00011195653 -10.745945 0 694665 -10.745945 -10.745945 -0.0008258681 -0.0010648849 -0.00098532665 -0.00042739279 -10.745945 0 Loop time of 5.52468 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7457738076 -10.7459451697 -10.7459451697 Force two-norm initial, final = 0.0580128 3.97898e-06 Force max component initial, final = 0.0464651 2.79791e-06 Final line search alpha, max atom move = 1 2.79791e-06 Iterations, force evaluations = 916 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6943 | 4.6943 | 4.6943 | 0.0 | 84.97 Neigh | 0.040318 | 0.040318 | 0.040318 | 0.0 | 0.73 Comm | 0.10613 | 0.10613 | 0.10613 | 0.0 | 1.92 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0017791 | 0.0017791 | 0.0017791 | 0.0 | 0.03 Other | | 0.6818 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 694665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694665 -10.741758 -10.741758 5.9012827 -7.5671465 7.4327583 17.838236 -10.741758 0 694700 -10.741917 -10.741917 -0.11556392 -0.61853202 -0.49695519 0.76879546 -10.741917 0 694800 -10.741928 -10.741928 0.024402978 -0.026069116 -0.010823509 0.11010156 -10.741928 0 694900 -10.741929 -10.741929 0.040327362 0.045538075 0.0087930481 0.066650964 -10.741929 0 695000 -10.741929 -10.741929 0.0094067382 0.011954271 -0.0005914185 0.016857362 -10.741929 0 695100 -10.741929 -10.741929 -0.0092064017 -0.0099331692 -0.020195867 0.0025098308 -10.741929 0 695200 -10.741929 -10.741929 0.0011993924 0.0015890733 0.0039979246 -0.0019888208 -10.741929 0 695300 -10.741929 -10.741929 -3.3274526e-05 -0.00020898381 -5.8000872e-05 0.00016716111 -10.741929 0 695371 -10.741929 -10.741929 3.6916361e-07 8.6861364e-07 -5.2310083e-07 7.6197803e-07 -10.741929 0 Loop time of 4.25917 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7417583723 -10.7419288441 -10.7419288441 Force two-norm initial, final = 0.0555741 1.67108e-07 Force max component initial, final = 0.0468583 3.73236e-08 Final line search alpha, max atom move = 0.5 1.86618e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6984 | 3.6984 | 3.6984 | 0.0 | 86.83 Neigh | 0.0054231 | 0.0054231 | 0.0054231 | 0.0 | 0.13 Comm | 0.14345 | 0.14345 | 0.14345 | 0.0 | 3.37 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.001394 | 0.001394 | 0.001394 | 0.0 | 0.03 Other | | 0.4103 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 695371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695371 -10.738251 -10.738251 5.1499315 -6.1112469 5.7742799 15.786761 -10.738251 0 695400 -10.738372 -10.738372 -0.056491416 -0.58400873 -0.0070221017 0.42155658 -10.738372 0 695500 -10.738384 -10.738384 -0.0076942993 -0.16528637 -0.079539586 0.22174305 -10.738384 0 695600 -10.738384 -10.738384 0.00051812286 -0.0046078469 0.0026366245 0.003525591 -10.738384 0 695700 -10.738384 -10.738384 -0.0013432102 -0.0020685018 1.4893779e-05 -0.0019760225 -10.738384 0 695800 -10.738384 -10.738384 0.00015172875 0.0012360277 0.00077963299 -0.0015604745 -10.738384 0 695810 -10.738384 -10.738384 -0.00055787155 -0.00098693101 -0.0010903574 0.00040367377 -10.738384 0 Loop time of 2.67377 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 = -10.7382507696 -10.7383838909 -10.7383838909 Force two-norm initial, final = 0.047949 4.10376e-06 Force max component initial, final = 0.0414782 2.86517e-06 Final line search alpha, max atom move = 1 2.86517e-06 Iterations, force evaluations = 439 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3132 | 2.3132 | 2.3132 | 0.0 | 86.52 Neigh | 0.022815 | 0.022815 | 0.022815 | 0.0 | 0.85 Comm | 0.032434 | 0.032434 | 0.032434 | 0.0 | 1.21 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.03 Other | | 0.3043 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 695810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695810 -10.735501 -10.735501 4.2504068 -4.3613969 4.3144375 12.79818 -10.735501 0 695900 -10.735587 -10.735587 -0.1602503 -0.61039011 -0.17265957 0.3022988 -10.735587 0 696000 -10.735587 -10.735587 -0.0063720425 -0.054569436 -0.072012134 0.10746544 -10.735587 0 696100 -10.735587 -10.735587 -0.000238525 -0.0031081883 0.00032228971 0.0020703236 -10.735587 0 696200 -10.735587 -10.735587 -7.2297154e-05 6.8122461e-05 -0.00014774157 -0.00013727235 -10.735587 0 696300 -10.735587 -10.735587 -1.3045169e-05 -0.00012294839 1.27925e-06 8.2533636e-05 -10.735587 0 696307 -10.735587 -10.735587 -0.0001668286 -8.1034117e-05 -0.00031177688 -0.0001076748 -10.735587 0 Loop time of 3.01128 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 = -10.7355008409 -10.7355870987 -10.7355870987 Force two-norm initial, final = 0.0380606 8.97767e-07 Force max component initial, final = 0.0336324 8.19418e-07 Final line search alpha, max atom move = 1 8.19418e-07 Iterations, force evaluations = 497 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5436 | 2.5436 | 2.5436 | 0.0 | 84.47 Neigh | 0.0032592 | 0.0032592 | 0.0032592 | 0.0 | 0.11 Comm | 0.11557 | 0.11557 | 0.11557 | 0.0 | 3.84 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.021329 | 0.021329 | 0.021329 | 0.0 | 0.71 Other | | 0.3274 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 696307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696307 -10.733647 -10.733647 2.8920095 -2.8235929 2.8060595 8.6935619 -10.733647 0 696400 -10.733686 -10.733686 -0.1085107 -0.21153249 0.073471302 -0.18747093 -10.733686 0 696500 -10.733687 -10.733687 -0.009055156 0.10074178 -0.008587965 -0.11931929 -10.733687 0 696600 -10.733688 -10.733688 -0.097441891 -0.033569271 -0.21486787 -0.043888536 -10.733688 0 696700 -10.733688 -10.733688 0.0029661194 0.024670661 -0.0037706254 -0.012001677 -10.733688 0 696800 -10.733688 -10.733688 -0.020259978 -0.011868704 -0.016748939 -0.03216229 -10.733688 0 696900 -10.733688 -10.733688 -0.0013060278 0.0016926946 0.00011681852 -0.0057275967 -10.733688 0 697000 -10.733688 -10.733688 -1.8312479e-05 6.8411774e-05 2.6952377e-06 -0.00012604445 -10.733688 0 697036 -10.733688 -10.733688 -0.00012593142 0.00035285264 -0.00055895585 -0.00017169106 -10.733688 0 Loop time of 4.3775 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7336470167 -10.7336881302 -10.7336881302 Force two-norm initial, final = 0.0256583 1.80467e-06 Force max component initial, final = 0.0228495 1.46926e-06 Final line search alpha, max atom move = 1 1.46926e-06 Iterations, force evaluations = 729 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7709 | 3.7709 | 3.7709 | 0.0 | 86.14 Neigh | 0.022627 | 0.022627 | 0.022627 | 0.0 | 0.52 Comm | 0.12412 | 0.12412 | 0.12412 | 0.0 | 2.84 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0014696 | 0.0014696 | 0.0014696 | 0.0 | 0.03 Other | | 0.4581 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 697036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697036 -10.732776 -10.732776 1.3730109 -1.35067 1.3244723 4.1452305 -10.732776 0 697100 -10.732786 -10.732786 0.084196231 -0.037404659 0.36586326 -0.075869903 -10.732786 0 697200 -10.732787 -10.732787 0.025541015 -0.021349986 0.072975766 0.024997264 -10.732787 0 697300 -10.732787 -10.732787 0.01867455 0.0037688298 0.013363716 0.038891106 -10.732787 0 697400 -10.732787 -10.732787 6.5179238e-05 0.00051330337 0.00033257406 -0.00065033971 -10.732787 0 697500 -10.732787 -10.732787 0.00069768361 0.00074165001 0.0015505876 -0.00019918678 -10.732787 0 697600 -10.732787 -10.732787 -0.00011914651 -8.1760223e-05 -9.9636055e-06 -0.00026571569 -10.732787 0 697700 -10.732787 -10.732787 -4.0214906e-06 -1.1754398e-05 -2.9362389e-06 2.6261652e-06 -10.732787 0 697742 -10.732787 -10.732787 -1.6370279e-09 3.1741812e-08 -2.9612458e-08 -7.0404382e-09 -10.732787 0 Loop time of 4.27655 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7327763356 -10.7327865899 -10.7327865899 Force two-norm initial, final = 0.0122547 3.43543e-09 Force max component initial, final = 0.0108963 8.36755e-10 Final line search alpha, max atom move = 0.5 4.18378e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7383 | 3.7383 | 3.7383 | 0.0 | 87.41 Neigh | 0.002121 | 0.002121 | 0.002121 | 0.0 | 0.05 Comm | 0.13946 | 0.13946 | 0.13946 | 0.0 | 3.26 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0013824 | 0.0013824 | 0.0013824 | 0.0 | 0.03 Other | | 0.3951 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697742 -10.732913 -10.732913 0.021220389 0.32937599 -0.11650923 -0.1492056 -10.732913 0 697800 -10.732914 -10.732914 0.044879105 0.038753518 -0.025092907 0.12097671 -10.732914 0 697900 -10.732914 -10.732914 0.0040601727 0.012260026 0.0030920875 -0.0031715957 -10.732914 0 698000 -10.732914 -10.732914 -0.0038818604 0.0035382854 -0.0024270049 -0.012756862 -10.732914 0 698065 -10.732914 -10.732914 0.00047639626 0.00037785093 0.00042690879 0.00062442907 -10.732914 0 Loop time of 1.90923 on 1 procs for 323 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7329128073 -10.7329140152 -10.7329140152 Force two-norm initial, final = 0.00129566 2.30901e-06 Force max component initial, final = 0.000865858 1.64149e-06 Final line search alpha, max atom move = 1 1.64149e-06 Iterations, force evaluations = 323 643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6908 | 1.6908 | 1.6908 | 0.0 | 88.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044059 | 0.044059 | 0.044059 | 0.0 | 2.31 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.016986 | 0.016986 | 0.016986 | 0.0 | 0.89 Other | | 0.1573 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698065 -10.734039 -10.734039 -1.6815958 1.4939095 -1.527506 -5.011191 -10.734039 0 698100 -10.734052 -10.734052 -0.13899841 -0.13867378 -0.050264893 -0.22805654 -10.734052 0 698200 -10.734053 -10.734053 -0.12721518 -0.34521805 -0.1181687 0.081741204 -10.734053 0 698300 -10.734053 -10.734053 0.0057568442 0.011408224 0.030664879 -0.024802571 -10.734053 0 698400 -10.734053 -10.734053 0.028214138 -0.0065264734 0.054789696 0.036379191 -10.734053 0 698500 -10.734053 -10.734053 -0.0010406617 -0.0013589271 -0.004649767 0.002886709 -10.734053 0 698600 -10.734053 -10.734053 0.0015431119 -0.00021591165 0.0024480463 0.002397201 -10.734053 0 698700 -10.734053 -10.734053 -0.0015683707 -0.00011206779 -0.00064108844 -0.0039519559 -10.734053 0 698800 -10.734053 -10.734053 -0.00039746726 0.00035875227 -0.00083535647 -0.00071579757 -10.734053 0 698900 -10.734053 -10.734053 -7.8732335e-05 -0.00010573487 -1.442858e-05 -0.00011603356 -10.734053 0 698920 -10.734053 -10.734053 -0.00016504505 -0.00016225336 -0.0002390938 -9.3787976e-05 -10.734053 0 Loop time of 5.08841 on 1 procs for 855 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7340388406 -10.7340528105 -10.7340528105 Force two-norm initial, final = 0.0146178 8.11291e-07 Force max component initial, final = 0.0131733 6.28491e-07 Final line search alpha, max atom move = 1 6.28491e-07 Iterations, force evaluations = 855 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.284 | 4.284 | 4.284 | 0.0 | 84.19 Neigh | 0.0021617 | 0.0021617 | 0.0021617 | 0.0 | 0.04 Comm | 0.30797 | 0.30797 | 0.30797 | 0.0 | 6.05 Output | 0.020691 | 0.020691 | 0.020691 | 0.0 | 0.41 Modify | 0.0016744 | 0.0016744 | 0.0016744 | 0.0 | 0.03 Other | | 0.4719 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698920 -10.736116 -10.736116 -3.0791888 2.892507 -2.9149266 -9.215147 -10.736116 0 699000 -10.73616 -10.73616 0.13631831 0.23800144 -0.13745016 0.30840364 -10.73616 0 699100 -10.736162 -10.736162 0.097302614 0.019638627 0.038871417 0.2333978 -10.736162 0 699200 -10.736162 -10.736162 9.8748776e-06 -0.069070693 0.024492307 0.04460801 -10.736162 0 699300 -10.736162 -10.736162 0.010864858 -0.0097569585 0.020129892 0.022221642 -10.736162 0 699400 -10.736162 -10.736162 -0.016235378 -0.011419851 -0.023238637 -0.014047647 -10.736162 0 699500 -10.736162 -10.736162 0.0044997201 0.005835514 0.0098237267 -0.0021600804 -10.736162 0 699600 -10.736162 -10.736162 7.996127e-05 -9.0201855e-05 -0.0030593322 0.0033894179 -10.736162 0 699700 -10.736162 -10.736162 0.00051668696 -7.8596773e-08 0.0016124331 -6.2293617e-05 -10.736162 0 699800 -10.736162 -10.736162 7.0471133e-06 6.4030194e-06 6.1733004e-06 8.5650201e-06 -10.736162 0 Loop time of 5.31788 on 1 procs for 880 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7361157473 -10.7361622231 -10.7361622231 Force two-norm initial, final = 0.0270522 3.24794e-08 Force max component initial, final = 0.024223 2.25146e-08 Final line search alpha, max atom move = 1 2.25146e-08 Iterations, force evaluations = 880 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4894 | 4.4894 | 4.4894 | 0.0 | 84.42 Neigh | 0.043075 | 0.043075 | 0.043075 | 0.0 | 0.81 Comm | 0.16604 | 0.16604 | 0.16604 | 0.0 | 3.12 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Modify | 0.0017097 | 0.0017097 | 0.0017097 | 0.0 | 0.03 Other | | 0.6174 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699800 -10.739058 -10.739058 -4.2924014 4.2826159 -4.2792431 -12.880577 -10.739058 0 699900 -10.739145 -10.739145 0.44487178 1.1274845 0.26156042 -0.0544296 -10.739145 0 700000 -10.739149 -10.739149 0.16877019 0.21377935 0.44812754 -0.15559631 -10.739149 0 700100 -10.73915 -10.73915 -0.0070283814 -0.12836372 0.035102086 0.072176486 -10.73915 0 700200 -10.73915 -10.73915 -0.0038494495 -0.0031890289 0.034827792 -0.043187112 -10.73915 0 700300 -10.73915 -10.73915 0.00032286113 -0.0021166827 -0.0023215329 0.005406799 -10.73915 0 700400 -10.73915 -10.73915 -2.4716139e-05 0.00017739248 9.4821433e-05 -0.00034636233 -10.73915 0 700440 -10.73915 -10.73915 -0.0001060391 -0.00023280333 -0.00018087741 9.556344e-05 -10.73915 0 Loop time of 3.80585 on 1 procs for 640 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7390582279 -10.7391500484 -10.7391500484 Force two-norm initial, final = 0.0381498 8.36293e-07 Force max component initial, final = 0.0338538 6.11719e-07 Final line search alpha, max atom move = 1 6.11719e-07 Iterations, force evaluations = 640 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2604 | 3.2604 | 3.2604 | 0.0 | 85.67 Neigh | 0.024646 | 0.024646 | 0.024646 | 0.0 | 0.65 Comm | 0.11654 | 0.11654 | 0.11654 | 0.0 | 3.06 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.021601 | 0.021601 | 0.021601 | 0.0 | 0.57 Other | | 0.3824 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700440 -10.742705 -10.742705 -5.21263 5.6563243 -5.6069165 -15.687298 -10.742705 0 700500 -10.742839 -10.742839 -0.22797437 -0.03975488 -0.57356034 -0.070607903 -10.742839 0 700600 -10.742842 -10.742842 0.0082998614 -0.10591126 0.07501071 0.055800137 -10.742842 0 700700 -10.742842 -10.742842 0.16418908 0.018215952 0.32174318 0.1526081 -10.742842 0 700800 -10.742843 -10.742843 0.14808307 0.070903752 -0.068606197 0.44195165 -10.742843 0 700900 -10.742843 -10.742843 0.0075075013 -0.0080156403 -0.0046453597 0.035183504 -10.742843 0 701000 -10.742843 -10.742843 0.0020249317 0.00083178988 0.0015533592 0.003689646 -10.742843 0 701100 -10.742843 -10.742843 0.00045269546 0.00065427656 0.00066498657 3.8823253e-05 -10.742843 0 701200 -10.742843 -10.742843 -0.00057854336 -0.00073744078 -0.00075187788 -0.00024631142 -10.742843 0 701239 -10.742843 -10.742843 -1.7314423e-05 3.6478467e-05 5.3792746e-06 -9.380101e-05 -10.742843 0 Loop time of 4.76865 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7427046554 -10.7428429293 -10.7428429293 Force two-norm initial, final = 0.047134 2.7775e-07 Force max component initial, final = 0.0412237 2.46507e-07 Final line search alpha, max atom move = 1 2.46507e-07 Iterations, force evaluations = 799 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0334 | 4.0334 | 4.0334 | 0.0 | 84.58 Neigh | 0.027831 | 0.027831 | 0.027831 | 0.0 | 0.58 Comm | 0.13075 | 0.13075 | 0.13075 | 0.0 | 2.74 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0015986 | 0.0015986 | 0.0015986 | 0.0 | 0.03 Other | | 0.5748 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 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 : 701239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701239 -10.746779 -10.746779 -5.6923882 7.1870179 -7.0702599 -17.193923 -10.746779 0 701300 -10.746942 -10.746942 -0.054647213 0.021086757 -0.28964091 0.10461251 -10.746942 0 701400 -10.746947 -10.746947 0.0076906583 -0.13123853 0.027828142 0.12648236 -10.746947 0 701500 -10.746948 -10.746948 0.082122523 0.013213386 0.15814264 0.07501154 -10.746948 0 701600 -10.746948 -10.746948 -0.079305001 -0.053633115 -0.088610737 -0.09567115 -10.746948 0 701700 -10.746948 -10.746948 -0.0053489664 -0.00026879553 -0.0033719641 -0.01240614 -10.746948 0 701800 -10.746948 -10.746948 0.0077037695 0.0081815327 0.0096745575 0.0052552183 -10.746948 0 701900 -10.746948 -10.746948 0.00037441934 -0.00067718743 -0.0011400287 0.0029404741 -10.746948 0 701958 -10.746948 -10.746948 -7.6303013e-05 -8.1587696e-05 -9.6225868e-05 -5.1095477e-05 -10.746948 0 Loop time of 4.31172 on 1 procs for 719 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7467786589 -10.7469481734 -10.7469481734 Force two-norm initial, final = 0.0533368 4.39368e-07 Force max component initial, final = 0.0451736 2.52785e-07 Final line search alpha, max atom move = 1 2.52785e-07 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6136 | 3.6136 | 3.6136 | 0.0 | 83.81 Neigh | 0.025699 | 0.025699 | 0.025699 | 0.0 | 0.60 Comm | 0.1646 | 0.1646 | 0.1646 | 0.0 | 3.82 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.0013976 | 0.0013976 | 0.0013976 | 0.0 | 0.03 Other | | 0.5062 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 701958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701958 -10.750858 -10.750858 -5.3601239 8.6021566 -7.934308 -16.74822 -10.750858 0 702000 -10.751012 -10.751012 -0.20443589 -0.42485543 -0.76773456 0.57928232 -10.751012 0 702100 -10.751017 -10.751017 -0.44468771 -0.34237117 -0.29578513 -0.69590682 -10.751017 0 702200 -10.751018 -10.751018 -0.3114956 -0.18839118 -0.29608029 -0.45001532 -10.751018 0 702300 -10.75102 -10.75102 -0.095496625 -0.064342553 -0.23951076 0.017363442 -10.75102 0 702400 -10.751021 -10.751021 -0.0027820571 -0.018768551 0.014388352 -0.0039659719 -10.751021 0 702500 -10.751021 -10.751021 -9.599629e-05 0.0010311848 -0.001435889 0.00011671536 -10.751021 0 702600 -10.751021 -10.751021 3.9910151e-05 -0.00028983982 0.00018574305 0.00022382723 -10.751021 0 702668 -10.751021 -10.751021 3.9895418e-08 6.629638e-08 -7.8200896e-09 6.1209965e-08 -10.751021 0 Loop time of 4.22729 on 1 procs for 710 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.750857688 -10.7510212556 -10.7510212556 Force two-norm initial, final = 0.0545819 1.04878e-08 Force max component initial, final = 0.0439927 2.17669e-09 Final line search alpha, max atom move = 0.5 1.08835e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.478 | 3.478 | 3.478 | 0.0 | 82.27 Neigh | 0.046155 | 0.046155 | 0.046155 | 0.0 | 1.09 Comm | 0.18047 | 0.18047 | 0.18047 | 0.0 | 4.27 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.038019 | 0.038019 | 0.038019 | 0.0 | 0.90 Other | | 0.4845 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 702668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702668 -10.754288 -10.754288 -4.4600865 9.3637339 -8.8723901 -13.871603 -10.754288 0 702700 -10.754398 -10.754398 0.4256879 0.73853803 0.2158327 0.32269296 -10.754398 0 702800 -10.754404 -10.754404 -0.015372375 -0.38846538 0.2629869 0.07936135 -10.754404 0 702900 -10.754404 -10.754404 0.0051965138 -0.0021611604 0.057330834 -0.039580132 -10.754404 0 703000 -10.754404 -10.754404 -0.047002901 -0.080249676 0.00058447786 -0.061343505 -10.754404 0 703100 -10.754404 -10.754404 -0.0079422763 -0.00039945967 -0.019270269 -0.0041570999 -10.754404 0 703200 -10.754404 -10.754404 -0.003883621 0.003460094 -0.0059763735 -0.0091345835 -10.754404 0 703300 -10.754404 -10.754404 6.4998678e-05 1.7634412e-05 0.00014647852 3.0883106e-05 -10.754404 0 703377 -10.754404 -10.754404 2.6634137e-08 -6.3682411e-06 8.829199e-06 -2.3810555e-06 -10.754404 0 Loop time of 4.21983 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7542883369 -10.7544044726 -10.7544044726 Force two-norm initial, final = 0.0504391 5.58681e-08 Force max component initial, final = 0.0364294 2.31877e-08 Final line search alpha, max atom move = 0.5 1.15939e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7364 | 3.7364 | 3.7364 | 0.0 | 88.54 Neigh | 0.0052938 | 0.0052938 | 0.0052938 | 0.0 | 0.13 Comm | 0.10286 | 0.10286 | 0.10286 | 0.0 | 2.44 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0013874 | 0.0013874 | 0.0013874 | 0.0 | 0.03 Other | | 0.3737 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703377 -10.756282 -10.756282 -2.6491916 9.239371 -9.2362544 -7.9506915 -10.756282 0 703400 -10.756323 -10.756323 0.20208581 0.85668191 -0.77818174 0.52775728 -10.756323 0 703500 -10.756326 -10.756326 0.14864603 0.071924151 0.11169451 0.26231944 -10.756326 0 703600 -10.756326 -10.756326 0.064856563 0.10387436 0.11935216 -0.028656831 -10.756326 0 703700 -10.756326 -10.756326 -0.038389551 -0.0025482857 0.029261772 -0.14188214 -10.756326 0 703800 -10.756326 -10.756326 0.010453313 0.026302631 0.0010870467 0.0039702629 -10.756326 0 703900 -10.756326 -10.756326 0.0032505663 0.001143573 0.0018784026 0.0067297232 -10.756326 0 704000 -10.756326 -10.756326 -4.9574301e-05 -5.6816509e-05 -0.00020200564 0.00011009924 -10.756326 0 704100 -10.756326 -10.756326 3.157224e-05 0.00017598856 8.8558412e-05 -0.00016983025 -10.756326 0 704200 -10.756326 -10.756326 -1.7175868e-05 -4.660517e-05 -0.00018792045 0.00018299802 -10.756326 0 704231 -10.756326 -10.756326 2.2851185e-05 2.0584436e-05 3.0669832e-06 4.4902136e-05 -10.756326 0 Loop time of 5.05387 on 1 procs for 854 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7562815273 -10.7563262473 -10.7563262473 Force two-norm initial, final = 0.0404633 1.39008e-07 Force max component initial, final = 0.0242603 1.17907e-07 Final line search alpha, max atom move = 1 1.17907e-07 Iterations, force evaluations = 854 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4829 | 4.4829 | 4.4829 | 0.0 | 88.70 Neigh | 0.0031741 | 0.0031741 | 0.0031741 | 0.0 | 0.06 Comm | 0.17257 | 0.17257 | 0.17257 | 0.0 | 3.41 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.01 Modify | 0.021933 | 0.021933 | 0.021933 | 0.0 | 0.43 Other | | 0.3729 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 704231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704231 -10.756009 -10.756009 0.52758093 9.1162258 -8.8073052 1.2738222 -10.756009 0 704300 -10.75602 -10.75602 0.14959468 0.25445582 0.037439947 0.15688827 -10.75602 0 704400 -10.75602 -10.75602 0.04078186 0.038078115 0.048554532 0.035712933 -10.75602 0 704500 -10.75602 -10.75602 0.023234434 0.038981831 0.028114925 0.0026065456 -10.75602 0 704600 -10.75602 -10.75602 -0.0046054057 -0.0071267152 -0.00070866979 -0.0059808321 -10.75602 0 704700 -10.75602 -10.75602 -0.00018939044 -0.00011567958 0.00019876805 -0.00065125978 -10.75602 0 704800 -10.75602 -10.75602 0.00013483392 0.0001547835 5.8280557e-05 0.0001914377 -10.75602 0 704900 -10.75602 -10.75602 -7.4815983e-05 -0.00011182935 -8.2145368e-05 -3.0473231e-05 -10.75602 0 705000 -10.75602 -10.75602 -2.6133309e-06 -3.4327708e-06 -3.7967972e-06 -6.1042484e-07 -10.75602 0 705065 -10.75602 -10.75602 1.8165675e-06 2.4540194e-06 2.5294457e-06 4.6623743e-07 -10.75602 0 Loop time of 4.89742 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7560088454 -10.7560199423 -10.7560199423 Force two-norm initial, final = 0.0335058 1.43418e-08 Force max component initial, final = 0.0239348 6.6427e-09 Final line search alpha, max atom move = 1 6.6427e-09 Iterations, force evaluations = 834 1663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1452 | 4.1452 | 4.1452 | 0.0 | 84.64 Neigh | 0.021379 | 0.021379 | 0.021379 | 0.0 | 0.44 Comm | 0.12699 | 0.12699 | 0.12699 | 0.0 | 2.59 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0016599 | 0.0016599 | 0.0016599 | 0.0 | 0.03 Other | | 0.6019 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 705065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705065 -10.752964 -10.752964 4.3074188 8.001408 -7.8251656 12.746014 -10.752964 0 705100 -10.753053 -10.753053 0.21202163 0.23252038 0.23303342 0.1705111 -10.753053 0 705200 -10.753059 -10.753059 -0.17882003 -0.16073437 -0.084599976 -0.29112574 -10.753059 0 705300 -10.75306 -10.75306 -0.0039066824 0.0019055647 0.0031918002 -0.016817412 -10.75306 0 705400 -10.75306 -10.75306 0.00089134417 0.00070892003 -0.0005787216 0.0025438341 -10.75306 0 705500 -10.75306 -10.75306 0.001403342 0.0011247291 0.0009212077 0.0021640892 -10.75306 0 705600 -10.75306 -10.75306 -0.00051250346 -0.0010517923 -0.0012948854 0.00080916729 -10.75306 0 705700 -10.75306 -10.75306 -0.00037329128 6.2346819e-05 9.6170209e-05 -0.0012783909 -10.75306 0 705704 -10.75306 -10.75306 -0.00055165714 -0.00033690045 -0.0004136032 -0.00090446778 -10.75306 0 Loop time of 3.76752 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 = -10.7529637084 -10.7530596333 -10.7530596333 Force two-norm initial, final = 0.0452398 2.86565e-06 Force max component initial, final = 0.0334654 2.3746e-06 Final line search alpha, max atom move = 1 2.3746e-06 Iterations, force evaluations = 639 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2254 | 3.2254 | 3.2254 | 0.0 | 85.61 Neigh | 0.02245 | 0.02245 | 0.02245 | 0.0 | 0.60 Comm | 0.16081 | 0.16081 | 0.16081 | 0.0 | 4.27 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.021559 | 0.021559 | 0.021559 | 0.0 | 0.57 Other | | 0.3371 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 705704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705704 -10.74723 -10.74723 8.1427518 6.1050748 -6.325987 24.649168 -10.74723 0 705800 -10.747549 -10.747549 0.082640815 0.25758528 0.002816807 -0.012479641 -10.747549 0 705900 -10.747549 -10.747549 0.0076587303 -0.0090564564 0.019616617 0.012416031 -10.747549 0 706000 -10.747549 -10.747549 0.008358333 0.0053478361 0.0033327282 0.016394435 -10.747549 0 706100 -10.747549 -10.747549 -0.00094985451 -0.0023032016 0.00030763321 -0.00085399508 -10.747549 0 706200 -10.747549 -10.747549 -0.00084896005 0.00031578142 -0.0017423034 -0.0011203581 -10.747549 0 706221 -10.747549 -10.747549 0.00018455717 0.00030778387 8.4334757e-05 0.00016155287 -10.747549 0 Loop time of 3.08178 on 1 procs for 517 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7472304091 -10.7475491802 -10.7475491802 Force two-norm initial, final = 0.0703199 1.5217e-06 Force max component initial, final = 0.0647272 8.0842e-07 Final line search alpha, max atom move = 1 8.0842e-07 Iterations, force evaluations = 517 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8443 | 2.8443 | 2.8443 | 0.0 | 92.29 Neigh | 0.0073435 | 0.0073435 | 0.0073435 | 0.0 | 0.24 Comm | 0.071733 | 0.071733 | 0.071733 | 0.0 | 2.33 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.03 Other | | 0.1572 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 706221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706221 -10.739488 -10.739488 11.310353 3.7694396 -4.6230442 34.784665 -10.739488 0 706300 -10.740069 -10.740069 0.65213843 0.33384557 1.4016286 0.22094108 -10.740069 0 706400 -10.740087 -10.740087 0.0061319148 0.65343411 -0.38519532 -0.24984305 -10.740087 0 706500 -10.740089 -10.740089 0.042298026 -0.21417259 0.04177151 0.29929516 -10.740089 0 706600 -10.74009 -10.74009 0.0064280401 0.010798688 0.020279774 -0.011794341 -10.74009 0 706700 -10.74009 -10.74009 -0.0038820245 -0.0035644941 -0.0054366336 -0.0026449458 -10.74009 0 706800 -10.74009 -10.74009 8.930732e-05 3.1123341e-05 -8.1140217e-05 0.00031793883 -10.74009 0 706801 -10.74009 -10.74009 0.00066758758 0.00066821924 0.0011251619 0.00020938161 -10.74009 0 Loop time of 3.47322 on 1 procs for 580 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7394883913 -10.740090259 -10.740090259 Force two-norm initial, final = 0.0949892 3.48713e-06 Force max component initial, final = 0.0913676 2.95678e-06 Final line search alpha, max atom move = 1 2.95678e-06 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4178 | 2.4178 | 2.4178 | 0.0 | 69.61 Neigh | 0.050326 | 0.050326 | 0.050326 | 0.0 | 1.45 Comm | 0.24175 | 0.24175 | 0.24175 | 0.0 | 6.96 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.021483 | 0.021483 | 0.021483 | 0.0 | 0.62 Other | | 0.7417 | | | 21.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706801 -10.730701 -10.730701 13.232706 1.3590989 -3.2018029 41.540821 -10.730701 0 706900 -10.731526 -10.731526 0.13284774 0.39124945 -0.29209626 0.29939004 -10.731526 0 707000 -10.731529 -10.731529 0.091720338 0.023529062 0.15099524 0.10063671 -10.731529 0 707100 -10.731529 -10.731529 -0.0011603162 0.0071780037 -0.00053387208 -0.01012508 -10.731529 0 707200 -10.731529 -10.731529 0.00035436373 0.00016537172 -0.00010838845 0.0010061079 -10.731529 0 707292 -10.731529 -10.731529 4.2256002e-05 0.00016929369 1.328175e-05 -5.5807433e-05 -10.731529 0 Loop time of 2.99458 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7307011258 -10.7315289364 -10.7315289364 Force two-norm initial, final = 0.112221 5.48012e-07 Force max component initial, final = 0.109157 4.45124e-07 Final line search alpha, max atom move = 1 4.45124e-07 Iterations, force evaluations = 491 981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4786 | 2.4786 | 2.4786 | 0.0 | 82.77 Neigh | 0.092243 | 0.092243 | 0.092243 | 0.0 | 3.08 Comm | 0.17356 | 0.17356 | 0.17356 | 0.0 | 5.80 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.017247 | 0.017247 | 0.017247 | 0.0 | 0.58 Other | | 0.2328 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 28 Dangerous builds = 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 : 707292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707292 -10.721752 -10.721752 13.921938 -0.65704607 -2.1196848 44.542545 -10.721752 0 707300 -10.722404 -10.722404 -7.1725046 -19.038958 -13.890922 11.412366 -10.722404 0 707400 -10.722656 -10.722656 -0.86802375 0.33084174 -1.5169443 -1.4179687 -10.722656 0 707500 -10.722679 -10.722679 -0.0051525397 0.043988698 -0.06234288 0.002896563 -10.722679 0 707600 -10.722679 -10.722679 -0.012537378 -0.022081659 -0.0056985285 -0.0098319477 -10.722679 0 707700 -10.722679 -10.722679 0.012627334 0.026704189 -0.00020175769 0.011379569 -10.722679 0 707800 -10.722679 -10.722679 0.0044387584 0.011934233 -0.0045627902 0.0059448325 -10.722679 0 707900 -10.722679 -10.722679 0.00043232661 0.003618096 -0.001248457 -0.0010726592 -10.722679 0 708000 -10.722679 -10.722679 -0.0044487912 -0.0042506426 -0.0046255078 -0.0044702233 -10.722679 0 708100 -10.722679 -10.722679 0.00011584746 0.0025693337 -0.0012941457 -0.00092764563 -10.722679 0 708175 -10.722679 -10.722679 0.0006871371 0.0014163531 0.00023395328 0.00041110497 -10.722679 0 Loop time of 5.31267 on 1 procs for 883 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7217523471 -10.7226786968 -10.7226786968 Force two-norm initial, final = 0.120041 3.99196e-06 Force max component initial, final = 0.117102 3.72609e-06 Final line search alpha, max atom move = 1 3.72609e-06 Iterations, force evaluations = 883 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3831 | 4.3831 | 4.3831 | 0.0 | 82.50 Neigh | 0.11247 | 0.11247 | 0.11247 | 0.0 | 2.12 Comm | 0.24804 | 0.24804 | 0.24804 | 0.0 | 4.67 Output | 0.020606 | 0.020606 | 0.020606 | 0.0 | 0.39 Modify | 0.022022 | 0.022022 | 0.022022 | 0.0 | 0.41 Other | | 0.5264 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 708175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708175 -10.713241 -10.713241 13.916804 -1.8062142 -0.91067541 44.4673 -10.713241 0 708200 -10.714071 -10.714071 -0.6505876 -1.3367094 -0.050147955 -0.5649055 -10.714071 0 708300 -10.714148 -10.714148 0.93639089 1.6130426 0.82129811 0.37483194 -10.714148 0 708400 -10.714149 -10.714149 -0.066156931 -0.13508205 0.048561329 -0.11195007 -10.714149 0 708500 -10.714149 -10.714149 0.016312495 0.069448404 -0.050023752 0.029512831 -10.714149 0 708600 -10.714149 -10.714149 0.028550173 0.058107674 0.0085583037 0.018984542 -10.714149 0 708700 -10.714149 -10.714149 0.0016880431 -0.0017430986 0.0059439659 0.00086326196 -10.714149 0 708800 -10.714149 -10.714149 4.0747692e-05 7.1574402e-05 -0.00010971712 0.00016038579 -10.714149 0 708900 -10.714149 -10.714149 -3.751642e-05 -0.0001036066 -0.0001070302 9.8087545e-05 -10.714149 0 709000 -10.714149 -10.714149 -3.6427744e-05 -7.1353049e-05 -4.7919468e-06 -3.3138235e-05 -10.714149 0 709018 -10.714149 -10.714149 4.8855735e-05 4.9781315e-05 1.3455718e-07 9.6651331e-05 -10.714149 0 Loop time of 5.07518 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7132406822 -10.7141494095 -10.7141494095 Force two-norm initial, final = 0.119791 2.88e-07 Force max component initial, final = 0.116966 2.54214e-07 Final line search alpha, max atom move = 1 2.54214e-07 Iterations, force evaluations = 843 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.22 | 4.22 | 4.22 | 0.0 | 83.15 Neigh | 0.091887 | 0.091887 | 0.091887 | 0.0 | 1.81 Comm | 0.18566 | 0.18566 | 0.18566 | 0.0 | 3.66 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0016465 | 0.0016465 | 0.0016465 | 0.0 | 0.03 Other | | 0.5757 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 709018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709018 -10.705519 -10.705519 13.008135 -2.5802092 -0.32354421 41.928159 -10.705519 0 709100 -10.706313 -10.706313 0.18728399 1.3519316 -1.1522285 0.36214887 -10.706313 0 709200 -10.70632 -10.70632 -0.10213656 -0.17846208 -0.16762106 0.039673462 -10.70632 0 709300 -10.706321 -10.706321 -0.036953249 0.016322587 -0.040629343 -0.08655299 -10.706321 0 709400 -10.706322 -10.706322 -0.015291477 0.026152109 -0.013401087 -0.058625455 -10.706322 0 709500 -10.706322 -10.706322 -0.0027283371 -0.002385936 -0.0032484145 -0.0025506609 -10.706322 0 709565 -10.706322 -10.706322 -0.00032445436 -0.0002653468 -0.00047936937 -0.00022864693 -10.706322 0 Loop time of 3.34899 on 1 procs for 547 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7055189475 -10.70632161 -10.70632161 Force two-norm initial, final = 0.113031 1.6263e-06 Force max component initial, final = 0.110349 1.26224e-06 Final line search alpha, max atom move = 1 1.26224e-06 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5861 | 2.5861 | 2.5861 | 0.0 | 77.22 Neigh | 0.11491 | 0.11491 | 0.11491 | 0.0 | 3.43 Comm | 0.17545 | 0.17545 | 0.17545 | 0.0 | 5.24 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.021461 | 0.021461 | 0.021461 | 0.0 | 0.64 Other | | 0.4509 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709565 -10.705117 -10.705117 1.8504447 0.37851302 -0.86989135 6.0427123 -10.705117 0 709600 -10.705134 -10.705134 0.13688571 -0.61235621 0.024783424 0.99822992 -10.705134 0 709700 -10.705135 -10.705135 -0.028188326 -0.027471579 -0.031617834 -0.025475567 -10.705135 0 709800 -10.705135 -10.705135 0.018709554 0.015661596 0.012004582 0.028462486 -10.705135 0 709900 -10.705135 -10.705135 -0.014840642 -0.016998408 -0.0018096031 -0.025713916 -10.705135 0 710000 -10.705135 -10.705135 -0.0021279445 -0.0037367033 -0.00066629777 -0.0019808325 -10.705135 0 710100 -10.705135 -10.705135 8.3751793e-06 5.2747594e-05 -4.1716979e-05 1.4094922e-05 -10.705135 0 710152 -10.705135 -10.705135 -5.6975024e-06 -6.1553635e-06 -4.4693054e-06 -6.4678383e-06 -10.705135 0 Loop time of 3.53306 on 1 procs for 587 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7051167014 -10.7051350329 -10.7051350329 Force two-norm initial, final = 0.016453 2.63384e-08 Force max component initial, final = 0.0159123 1.70317e-08 Final line search alpha, max atom move = 1 1.70317e-08 Iterations, force evaluations = 587 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9881 | 2.9881 | 2.9881 | 0.0 | 84.58 Neigh | 0.0021138 | 0.0021138 | 0.0021138 | 0.0 | 0.06 Comm | 0.10268 | 0.10268 | 0.10268 | 0.0 | 2.91 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.03 Other | | 0.4388 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710152 -10.697546 -10.697546 11.540521 -3.3342549 -0.12239705 38.078216 -10.697546 0 710200 -10.698182 -10.698182 0.1888079 -0.53092752 0.46622487 0.63112635 -10.698182 0 710300 -10.698208 -10.698208 -0.03693328 -0.10825756 0.3035232 -0.30606548 -10.698208 0 710400 -10.69821 -10.69821 -0.01591194 0.212736 -0.13592602 -0.12454581 -10.69821 0 710500 -10.698211 -10.698211 0.24810798 0.14918496 0.20758527 0.38755372 -10.698211 0 710600 -10.698212 -10.698212 -0.060054097 0.020517527 -0.090473787 -0.11020603 -10.698212 0 710700 -10.698212 -10.698212 0.0058531304 0.0031291833 0.0095533403 0.0048768674 -10.698212 0 710800 -10.698212 -10.698212 -0.0018273428 -0.0057606173 -0.0012483755 0.0015269645 -10.698212 0 710900 -10.698212 -10.698212 -0.0035410541 -0.0024927177 -0.0032979752 -0.0048324692 -10.698212 0 711000 -10.698212 -10.698212 0.00045330158 8.6713097e-05 0.00013680186 0.0011363898 -10.698212 0 711100 -10.698212 -10.698212 1.2176147e-05 3.277849e-05 4.9379029e-05 -4.5629079e-05 -10.698212 0 711200 -10.698212 -10.698212 -6.7220664e-06 -8.3815702e-06 -1.1568121e-05 -2.1650757e-07 -10.698212 0 711207 -10.698212 -10.698212 -5.1552213e-07 7.5763139e-08 1.6423301e-07 -1.7865625e-06 -10.698212 0 Loop time of 6.38509 on 1 procs for 1055 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.697546084 -10.698212038 -10.698212038 Force two-norm initial, final = 0.10283 5.40428e-09 Force max component initial, final = 0.10028 4.70488e-09 Final line search alpha, max atom move = 0.5 2.35244e-09 Iterations, force evaluations = 1055 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4535 | 5.4535 | 5.4535 | 0.0 | 85.41 Neigh | 0.078032 | 0.078032 | 0.078032 | 0.0 | 1.22 Comm | 0.17732 | 0.17732 | 0.17732 | 0.0 | 2.78 Output | 0.016701 | 0.016701 | 0.016701 | 0.0 | 0.26 Modify | 0.0020444 | 0.0020444 | 0.0020444 | 0.0 | 0.03 Other | | 0.6575 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 711207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711207 -10.691821 -10.691821 10.109349 -2.858381 0.08314193 33.103286 -10.691821 0 711300 -10.692325 -10.692325 -0.38037972 -0.17614584 -1.241236 0.27624269 -10.692325 0 711400 -10.69233 -10.69233 0.15735763 0.19282778 0.073293005 0.20595212 -10.69233 0 711500 -10.692331 -10.692331 0.12138061 0.085457493 0.27442419 0.0042601353 -10.692331 0 711600 -10.692332 -10.692332 0.0099101391 -0.0047969326 0.052804852 -0.018277502 -10.692332 0 711700 -10.692332 -10.692332 0.0016558385 0.011047901 0.0091337765 -0.015214162 -10.692332 0 711800 -10.692332 -10.692332 0.0010285943 0.011270477 6.5122411e-05 -0.0082498163 -10.692332 0 711900 -10.692332 -10.692332 1.2842417e-05 0.00011368001 7.1099799e-06 -8.2262737e-05 -10.692332 0 711902 -10.692332 -10.692332 0.00029982754 -0.00016856955 0.00049182144 0.00057623073 -10.692332 0 Loop time of 4.20103 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6918208851 -10.6923323793 -10.6923323793 Force two-norm initial, final = 0.0893855 2.07125e-06 Force max component initial, final = 0.0872243 1.51832e-06 Final line search alpha, max atom move = 1 1.51832e-06 Iterations, force evaluations = 695 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4591 | 3.4591 | 3.4591 | 0.0 | 82.34 Neigh | 0.051499 | 0.051499 | 0.051499 | 0.0 | 1.23 Comm | 0.15635 | 0.15635 | 0.15635 | 0.0 | 3.72 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0013602 | 0.0013602 | 0.0013602 | 0.0 | 0.03 Other | | 0.5325 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 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 : 711902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711902 -10.687133 -10.687133 8.1957533 -2.8484242 0.17718537 27.258499 -10.687133 0 712000 -10.687481 -10.687481 0.28171702 0.049546815 0.24943221 0.54617204 -10.687481 0 712100 -10.687483 -10.687483 0.069439996 0.015910205 -0.019237701 0.21164748 -10.687483 0 712200 -10.687484 -10.687484 0.23930144 0.24748514 0.23393724 0.23648195 -10.687484 0 712300 -10.687488 -10.687488 -0.073287078 -0.077950329 -0.15329966 0.011388753 -10.687488 0 712400 -10.687488 -10.687488 -0.018766517 -0.015453428 -0.028089355 -0.012756767 -10.687488 0 712500 -10.687488 -10.687488 -0.0082080189 -0.0055780734 -0.0099259103 -0.0091200731 -10.687488 0 712600 -10.687488 -10.687488 -0.0042188655 -0.0023890238 -0.0044008273 -0.0058667454 -10.687488 0 712694 -10.687488 -10.687488 -8.0143377e-05 -0.00013214623 9.5360774e-05 -0.00020364467 -10.687488 0 Loop time of 5.10175 on 1 procs for 792 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.687133189 -10.6874879409 -10.6874879409 Force two-norm initial, final = 0.0737646 8.13129e-07 Force max component initial, final = 0.0718585 5.36849e-07 Final line search alpha, max atom move = 1 5.36849e-07 Iterations, force evaluations = 792 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3194 | 4.3194 | 4.3194 | 0.0 | 84.67 Neigh | 0.072828 | 0.072828 | 0.072828 | 0.0 | 1.43 Comm | 0.16478 | 0.16478 | 0.16478 | 0.0 | 3.23 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.017783 | 0.017783 | 0.017783 | 0.0 | 0.35 Other | | 0.5267 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 Neighbor list builds = 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 : 712694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712694 -10.683403 -10.683403 6.5198511 -2.4662559 0.20771231 21.818097 -10.683403 0 712700 -10.683554 -10.683554 -0.72196449 0.34194539 -0.4476903 -2.0601486 -10.683554 0 712800 -10.68363 -10.68363 0.093082345 0.30171071 -0.17461415 0.15215048 -10.68363 0 712900 -10.68363 -10.68363 0.071698638 0.20744421 -0.023839366 0.031491068 -10.68363 0 713000 -10.683631 -10.683631 0.090285594 0.29253982 -0.021370405 -0.00031262844 -10.683631 0 713100 -10.683633 -10.683633 0.0068277678 0.0067736841 0.0054848801 0.0082247391 -10.683633 0 713200 -10.683633 -10.683633 0.0021267739 0.009021241 -0.0024296155 -0.00021130374 -10.683633 0 713300 -10.683633 -10.683633 0.00018262072 0.00014511145 0.0002466036 0.00015614712 -10.683633 0 713400 -10.683633 -10.683633 -1.0040555e-07 -3.3697714e-06 3.8647117e-06 -7.9615702e-07 -10.683633 0 Loop time of 4.47155 on 1 procs for 706 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6834028629 -10.6836325196 -10.6836325196 Force two-norm initial, final = 0.0591085 1.55394e-07 Force max component initial, final = 0.0575402 3.71189e-08 Final line search alpha, max atom move = 0.5 1.85595e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0309 | 4.0309 | 4.0309 | 0.0 | 90.15 Neigh | 0.043382 | 0.043382 | 0.043382 | 0.0 | 0.97 Comm | 0.08251 | 0.08251 | 0.08251 | 0.0 | 1.85 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 0.03 Other | | 0.3131 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713400 -10.680568 -10.680568 4.9187502 -1.9941993 0.2000109 16.550439 -10.680568 0 713500 -10.6807 -10.6807 -0.16038724 -0.018543199 -0.28410966 -0.17850886 -10.6807 0 713600 -10.680702 -10.680702 0.080586327 0.10960113 0.088529465 0.043628387 -10.680702 0 713700 -10.680702 -10.680702 0.010705203 0.003828519 0.046367813 -0.018080722 -10.680702 0 713800 -10.680702 -10.680702 -7.3513929e-05 0.00016388585 -0.00077570388 0.00039127624 -10.680702 0 713900 -10.680702 -10.680702 -0.00011795195 -0.00015637181 -0.00078630991 0.00058882587 -10.680702 0 713904 -10.680702 -10.680702 0.00012418922 0.00014573678 -1.0959274e-05 0.00023779016 -10.680702 0 Loop time of 2.99466 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6805678183 -10.6807024751 -10.6807024751 Force two-norm initial, final = 0.044886 8.41649e-07 Force max component initial, final = 0.0436622 6.27326e-07 Final line search alpha, max atom move = 1 6.27326e-07 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6601 | 2.6601 | 2.6601 | 0.0 | 88.83 Neigh | 0.04425 | 0.04425 | 0.04425 | 0.0 | 1.48 Comm | 0.03896 | 0.03896 | 0.03896 | 0.0 | 1.30 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.03 Other | | 0.2502 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 713904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713904 -10.67859 -10.67859 3.6750488 -1.0915675 0.23661949 11.880095 -10.67859 0 714000 -10.678658 -10.678658 0.015148914 0.035510844 -0.051264795 0.061200691 -10.678658 0 714100 -10.678659 -10.678659 0.013285733 0.037906872 0.0075474506 -0.0055971242 -10.678659 0 714200 -10.678659 -10.678659 0.0034000156 0.00019863312 0.014870368 -0.0048689541 -10.678659 0 714300 -10.678659 -10.678659 -0.0010136572 -0.0030123641 -0.0021060826 0.0020774751 -10.678659 0 714400 -10.678659 -10.678659 -0.00016658968 -8.0263659e-05 -0.00013624394 -0.00028326145 -10.678659 0 714470 -10.678659 -10.678659 0.00012465172 0.00013801658 0.00017709926 5.8839327e-05 -10.678659 0 Loop time of 3.09542 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6785895234 -10.6786588953 -10.6786588953 Force two-norm initial, final = 0.0321144 6.48487e-07 Force max component initial, final = 0.0313492 4.67407e-07 Final line search alpha, max atom move = 1 4.67407e-07 Iterations, force evaluations = 566 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8296 | 2.8296 | 2.8296 | 0.0 | 91.41 Neigh | 0.020576 | 0.020576 | 0.020576 | 0.0 | 0.66 Comm | 0.052809 | 0.052809 | 0.052809 | 0.0 | 1.71 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.03 Other | | 0.1912 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 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 : 714470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714470 -10.677448 -10.677448 2.1687263 -0.57064534 0.17683736 6.8999869 -10.677448 0 714500 -10.677471 -10.677471 -0.024704681 0.26308635 -0.09678991 -0.24041049 -10.677471 0 714600 -10.677472 -10.677472 -0.0075077174 -0.016092769 -0.0036730629 -0.00275732 -10.677472 0 714700 -10.677472 -10.677472 -0.0075262364 -0.0066434973 -0.01375799 -0.0021772217 -10.677472 0 714800 -10.677472 -10.677472 -0.00064748913 -0.0010337803 -0.0009572353 4.854825e-05 -10.677472 0 714826 -10.677472 -10.677472 -2.7236799e-06 -6.4882966e-05 -5.783248e-05 0.00011454441 -10.677472 0 Loop time of 2.13756 on 1 procs for 356 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.677447908 -10.6774723597 -10.6774723597 Force two-norm initial, final = 0.0186512 3.99238e-07 Force max component initial, final = 0.0182111 3.0232e-07 Final line search alpha, max atom move = 1 3.0232e-07 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7848 | 1.7848 | 1.7848 | 0.0 | 83.50 Neigh | 0.022547 | 0.022547 | 0.022547 | 0.0 | 1.05 Comm | 0.11068 | 0.11068 | 0.11068 | 0.0 | 5.18 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.03 Other | | 0.2187 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 Neighbor list builds = 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 : 714826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714826 -10.677113 -10.677113 0.51482804 -0.40478056 -0.0060713617 1.955336 -10.677113 0 714900 -10.677115 -10.677115 -0.17255234 -0.1255995 -0.14286983 -0.24918769 -10.677115 0 715000 -10.677115 -10.677115 -0.072978112 -0.099972626 -0.090759433 -0.028202276 -10.677115 0 715100 -10.677115 -10.677115 -0.014158104 -0.055043281 -0.047311849 0.059880819 -10.677115 0 715189 -10.677115 -10.677115 0.00057741451 0.000789268 0.00043895222 0.0005040233 -10.677115 0 Loop time of 2.16694 on 1 procs for 363 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6771127591 -10.677115494 -10.677115494 Force two-norm initial, final = 0.00541198 2.75105e-06 Force max component initial, final = 0.0051613 2.08342e-06 Final line search alpha, max atom move = 1 2.08342e-06 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8615 | 1.8615 | 1.8615 | 0.0 | 85.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053471 | 0.053471 | 0.053471 | 0.0 | 2.47 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.03 Other | | 0.2511 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715189 -10.677598 -10.677598 -0.72714527 0.44476275 0.027801197 -2.6539997 -10.677598 0 715200 -10.677601 -10.677601 -0.032307209 -0.0073557267 -0.07725236 -0.012313541 -10.677601 0 715300 -10.677602 -10.677602 -0.00026468826 -0.013181363 -0.0010512388 0.013438537 -10.677602 0 715400 -10.677602 -10.677602 -0.030002256 -0.038412293 -0.050639525 -0.00095494988 -10.677602 0 715500 -10.677602 -10.677602 -0.006272143 -0.0040630891 -0.0013711807 -0.013382159 -10.677602 0 715600 -10.677602 -10.677602 0.00019407121 8.9501538e-05 9.4033251e-05 0.00039867884 -10.677602 0 715700 -10.677602 -10.677602 0.00014439842 0.00010374808 0.00010613141 0.00022331577 -10.677602 0 715727 -10.677602 -10.677602 -3.1046963e-06 1.655715e-05 1.8021589e-05 -4.3892828e-05 -10.677602 0 Loop time of 3.32843 on 1 procs for 538 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6775976693 -10.6776022301 -10.6776022301 Force two-norm initial, final = 0.00727432 1.33218e-07 Force max component initial, final = 0.00700569 1.15863e-07 Final line search alpha, max atom move = 1 1.15863e-07 Iterations, force evaluations = 538 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6391 | 2.6391 | 2.6391 | 0.0 | 79.29 Neigh | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.03 Comm | 0.055979 | 0.055979 | 0.055979 | 0.0 | 1.68 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.03 Other | | 0.631 | | | 18.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 Neighbor list builds = 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 : 715727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715727 -10.67889 -10.67889 -2.3176367 0.57840016 -0.15159007 -7.3797201 -10.67889 0 715800 -10.678919 -10.678919 0.11933791 0.18375862 0.16987434 0.0043807686 -10.678919 0 715900 -10.67892 -10.67892 0.0059138782 -0.0090321988 0.0020771299 0.024696704 -10.67892 0 716000 -10.67892 -10.67892 0.012169138 0.01892492 -0.0085937658 0.02617626 -10.67892 0 716100 -10.67892 -10.67892 0.0091161386 0.0063593452 0.011382511 0.0096065594 -10.67892 0 716200 -10.67892 -10.67892 0.0015253351 0.0024311439 0.0033998133 -0.001254952 -10.67892 0 716213 -10.67892 -10.67892 -0.0002060436 -0.00032926805 -0.00048072982 0.00019186708 -10.67892 0 Loop time of 3.02834 on 1 procs for 486 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 = -10.6788904245 -10.6789195414 -10.6789195414 Force two-norm initial, final = 0.0199354 1.84353e-06 Force max component initial, final = 0.0194793 1.26878e-06 Final line search alpha, max atom move = 1 1.26878e-06 Iterations, force evaluations = 486 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5477 | 2.5477 | 2.5477 | 0.0 | 84.13 Neigh | 0.022655 | 0.022655 | 0.022655 | 0.0 | 0.75 Comm | 0.072321 | 0.072321 | 0.072321 | 0.0 | 2.39 Output | 0.020537 | 0.020537 | 0.020537 | 0.0 | 0.68 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.03 Other | | 0.3642 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 716213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716213 -10.681024 -10.681024 -3.7041189 1.0251225 -0.20886139 -11.928618 -10.681024 0 716300 -10.681099 -10.681099 0.089002936 0.23678784 0.044772087 -0.014551115 -10.681099 0 716400 -10.681099 -10.681099 -0.0071182279 -0.00079151486 -0.0027289002 -0.017834269 -10.681099 0 716500 -10.681099 -10.681099 -0.014861992 -0.0051740588 -0.011728446 -0.027683471 -10.681099 0 716600 -10.681099 -10.681099 0.00033641655 0.00098115594 0.00040595993 -0.00037786622 -10.681099 0 716601 -10.681099 -10.681099 3.1909842e-05 -5.7079377e-06 3.5584842e-05 6.5852621e-05 -10.681099 0 Loop time of 2.33084 on 1 procs for 388 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 = -10.6810237087 -10.6810992049 -10.6810992049 Force two-norm initial, final = 0.0322268 4.03914e-07 Force max component initial, final = 0.0314824 1.73798e-07 Final line search alpha, max atom move = 1 1.73798e-07 Iterations, force evaluations = 388 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0618 | 2.0618 | 2.0618 | 0.0 | 88.46 Neigh | 0.0034981 | 0.0034981 | 0.0034981 | 0.0 | 0.15 Comm | 0.034573 | 0.034573 | 0.034573 | 0.0 | 1.48 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.03 Other | | 0.2301 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 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 : 716601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716601 -10.684025 -10.684025 -4.7682108 1.6871071 -0.025999536 -15.96574 -10.684025 0 716700 -10.684166 -10.684166 -0.30670044 -0.068475534 -0.29076503 -0.56086076 -10.684166 0 716800 -10.684166 -10.684166 0.095479973 0.037922725 0.13165836 0.11685884 -10.684166 0 716900 -10.684166 -10.684166 -0.011570612 -0.0089178146 -0.014663312 -0.01113071 -10.684166 0 717000 -10.684166 -10.684166 -0.00074607016 0.0033699058 -0.002950874 -0.0026572424 -10.684166 0 717100 -10.684166 -10.684166 5.4310032e-05 3.55674e-05 7.084173e-05 5.6520966e-05 -10.684166 0 717114 -10.684166 -10.684166 3.3491819e-05 0.00025551862 -5.1565084e-05 -0.00010347808 -10.684166 0 Loop time of 2.92924 on 1 procs for 513 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6840253747 -10.684166071 -10.684166071 Force two-norm initial, final = 0.0432294 7.49729e-07 Force max component initial, final = 0.0421288 6.74039e-07 Final line search alpha, max atom move = 1 6.74039e-07 Iterations, force evaluations = 513 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4755 | 2.4755 | 2.4755 | 0.0 | 84.51 Neigh | 0.022406 | 0.022406 | 0.022406 | 0.0 | 0.76 Comm | 0.10879 | 0.10879 | 0.10879 | 0.0 | 3.71 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.03 Other | | 0.3214 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717114 -10.687934 -10.687934 -6.1251909 2.0487134 -0.03620462 -20.388082 -10.687934 0 717200 -10.68816 -10.68816 -0.057077511 0.20767092 -0.02260482 -0.35629863 -10.68816 0 717300 -10.688163 -10.688163 -0.17067045 -0.40334154 0.11479745 -0.22346728 -10.688163 0 717400 -10.688163 -10.688163 0.03609329 -0.0015027447 0.057496674 0.052285941 -10.688163 0 717500 -10.688163 -10.688163 -0.02190186 -0.040359785 -0.047858047 0.022512253 -10.688163 0 717600 -10.688163 -10.688163 -0.00073272513 -0.0054546565 -0.013236404 0.016492885 -10.688163 0 717700 -10.688163 -10.688163 0.008692569 -0.0077813354 0.0050805639 0.028778478 -10.688163 0 717800 -10.688163 -10.688163 0.0058320336 0.0044123166 0.0033283626 0.0097554216 -10.688163 0 717900 -10.688163 -10.688163 -4.2543364e-05 -2.9930229e-05 -3.4464069e-05 -6.3235793e-05 -10.688163 0 717951 -10.688163 -10.688163 -7.5104193e-07 -2.749009e-06 -2.4939026e-06 2.9897857e-06 -10.688163 0 Loop time of 5.27419 on 1 procs for 837 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6879337902 -10.6881630572 -10.6881630572 Force two-norm initial, final = 0.055163 1.32156e-08 Force max component initial, final = 0.0537835 7.88696e-09 Final line search alpha, max atom move = 1 7.88696e-09 Iterations, force evaluations = 837 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6234 | 4.6234 | 4.6234 | 0.0 | 87.66 Neigh | 0.049428 | 0.049428 | 0.049428 | 0.0 | 0.94 Comm | 0.1655 | 0.1655 | 0.1655 | 0.0 | 3.14 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0016518 | 0.0016518 | 0.0016518 | 0.0 | 0.03 Other | | 0.434 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717951 -10.692794 -10.692794 -7.6662739 2.1972747 -0.12213702 -25.073959 -10.692794 0 718000 -10.69313 -10.69313 -0.43107207 -0.13721966 -0.71868893 -0.43730762 -10.69313 0 718100 -10.693141 -10.693141 0.18942194 0.29202602 0.073226145 0.20301365 -10.693141 0 718200 -10.693142 -10.693142 -0.0476438 -0.047755615 -0.04904006 -0.046135727 -10.693142 0 718300 -10.693142 -10.693142 0.0094817279 -0.089910482 0.084089338 0.034266328 -10.693142 0 718400 -10.693142 -10.693142 -0.0029029089 -0.00054735918 0.0055754483 -0.013736816 -10.693142 0 718500 -10.693142 -10.693142 -0.00045291015 0.0016554204 7.7052526e-05 -0.0030912033 -10.693142 0 718600 -10.693142 -10.693142 -8.7810891e-05 8.6795563e-05 8.3035584e-05 -0.00043326382 -10.693142 0 718615 -10.693142 -10.693142 0.00020189014 0.0006556002 0.0006621593 -0.00071208907 -10.693142 0 Loop time of 4.29184 on 1 procs for 664 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6927943753 -10.6931417671 -10.6931417671 Force two-norm initial, final = 0.0677243 3.10078e-06 Force max component initial, final = 0.0661225 1.87784e-06 Final line search alpha, max atom move = 1 1.87784e-06 Iterations, force evaluations = 664 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6508 | 3.6508 | 3.6508 | 0.0 | 85.06 Neigh | 0.088085 | 0.088085 | 0.088085 | 0.0 | 2.05 Comm | 0.16921 | 0.16921 | 0.16921 | 0.0 | 3.94 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0013161 | 0.0013161 | 0.0013161 | 0.0 | 0.03 Other | | 0.3822 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 718615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718615 -10.698669 -10.698669 -8.8875572 2.5679563 -0.043910252 -29.186718 -10.698669 0 718700 -10.699135 -10.699135 0.11161957 1.1854019 0.44745072 -1.2979939 -10.699135 0 718800 -10.699144 -10.699144 -0.14517976 -0.28506842 -0.051793843 -0.098677028 -10.699144 0 718900 -10.699144 -10.699144 -0.075110957 -0.032395292 -0.091347 -0.10159058 -10.699144 0 719000 -10.699144 -10.699144 -0.019264818 -0.018096301 -0.036971417 -0.0027267352 -10.699144 0 719100 -10.699144 -10.699144 0.00031771177 -0.001134723 -0.0021475986 0.0042354569 -10.699144 0 719159 -10.699144 -10.699144 -5.1638806e-05 -0.00049559261 -1.2235221e-06 0.00034189972 -10.699144 0 Loop time of 3.57836 on 1 procs for 544 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6986694938 -10.6991441304 -10.6991441304 Force two-norm initial, final = 0.0788271 1.70322e-06 Force max component initial, final = 0.0769359 1.30567e-06 Final line search alpha, max atom move = 1 1.30567e-06 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9274 | 2.9274 | 2.9274 | 0.0 | 81.81 Neigh | 0.11696 | 0.11696 | 0.11696 | 0.0 | 3.27 Comm | 0.10431 | 0.10431 | 0.10431 | 0.0 | 2.92 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.03 Other | | 0.4285 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 28 Dangerous builds = 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 : 719159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719159 -10.705555 -10.705555 -10.017723 2.7285771 0.098749973 -32.880496 -10.705555 0 719200 -10.70613 -10.70613 1.7615602 -0.88872741 0.42415242 5.7492557 -10.70613 0 719300 -10.706161 -10.706161 0.0067211615 0.29754866 0.18750052 -0.4648857 -10.706161 0 719400 -10.706163 -10.706163 -0.066564731 0.034580957 -0.24292727 0.0086521164 -10.706163 0 719500 -10.706165 -10.706165 0.015519507 -0.20893419 -0.033982868 0.28947558 -10.706165 0 719600 -10.706166 -10.706166 0.047634844 0.087179528 0.055256124 0.00046888127 -10.706166 0 719700 -10.706166 -10.706166 -0.015823374 -0.0068959795 -0.018129936 -0.022444207 -10.706166 0 719800 -10.706166 -10.706166 0.0015499907 -0.00012914776 -0.0043477981 0.009126918 -10.706166 0 719900 -10.706166 -10.706166 0.00022694879 0.0014102124 0.0010140901 -0.0017434562 -10.706166 0 720000 -10.706166 -10.706166 -0.0012640898 -0.0013302688 -0.0015975633 -0.00086443731 -10.706166 0 720100 -10.706166 -10.706166 2.1951743e-05 -0.00013851461 -0.00013353572 0.00033790556 -10.706166 0 720200 -10.706166 -10.706166 1.0628392e-05 1.6856292e-05 1.1633428e-05 3.3954572e-06 -10.706166 0 720300 -10.706166 -10.706166 -1.4500028e-05 -1.0556506e-05 -2.1317657e-05 -1.1625922e-05 -10.706166 0 720400 -10.706166 -10.706166 3.3313073e-07 6.0720405e-07 1.3595197e-07 2.5623617e-07 -10.706166 0 720466 -10.706166 -10.706166 7.9073894e-08 -5.2524044e-07 5.4111434e-07 2.2134778e-07 -10.706166 0 Loop time of 8.40317 on 1 procs for 1307 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7055547997 -10.706165719 -10.706165719 Force two-norm initial, final = 0.0887674 2.084e-09 Force max component initial, final = 0.0866315 1.42506e-09 Final line search alpha, max atom move = 1 1.42506e-09 Iterations, force evaluations = 1307 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9675 | 6.9675 | 6.9675 | 0.0 | 82.92 Neigh | 0.094544 | 0.094544 | 0.094544 | 0.0 | 1.13 Comm | 0.33815 | 0.33815 | 0.33815 | 0.0 | 4.02 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.00 Modify | 0.0025568 | 0.0025568 | 0.0025568 | 0.0 | 0.03 Other | | 1 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 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 : 720466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720466 -10.713378 -10.713378 -11.459124 1.7808819 0.26949436 -36.427749 -10.713378 0 720500 -10.714066 -10.714066 -1.5633144 -4.2144654 -0.79272912 0.31725118 -10.714066 0 720600 -10.714129 -10.714129 0.039838815 -0.3493351 -0.16798038 0.63683192 -10.714129 0 720700 -10.714131 -10.714131 0.041407811 0.075538923 0.14115593 -0.092471422 -10.714131 0 720800 -10.714132 -10.714132 0.038399024 0.039324224 -0.098329867 0.17420272 -10.714132 0 720900 -10.714132 -10.714132 -0.018386317 -0.022425051 -0.0051077581 -0.027626141 -10.714132 0 721000 -10.714132 -10.714132 0.0052596931 0.00046713374 0.011793075 0.0035188701 -10.714132 0 721100 -10.714132 -10.714132 -0.0013774736 -0.0057372853 3.0827956e-05 0.0015740365 -10.714132 0 721200 -10.714132 -10.714132 -0.0014684177 -0.00091924105 -0.00078592154 -0.0027000905 -10.714132 0 721300 -10.714132 -10.714132 -0.0095933281 -0.0093080512 -0.012237671 -0.0072342622 -10.714132 0 721400 -10.714132 -10.714132 -3.7253449e-05 -4.490097e-05 -8.147865e-05 1.4619272e-05 -10.714132 0 721500 -10.714132 -10.714132 1.0351135e-05 -1.1176025e-05 -4.8826248e-05 9.1055678e-05 -10.714132 0 721524 -10.714132 -10.714132 8.2385415e-08 -5.2977317e-08 1.8609699e-07 1.1403657e-07 -10.714132 0 Loop time of 6.94252 on 1 procs for 1058 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7133781691 -10.7141319436 -10.7141319436 Force two-norm initial, final = 0.0981078 1.60247e-08 Force max component initial, final = 0.0959278 4.18135e-09 Final line search alpha, max atom move = 0.5 2.09068e-09 Iterations, force evaluations = 1058 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8153 | 5.8153 | 5.8153 | 0.0 | 83.76 Neigh | 0.17719 | 0.17719 | 0.17719 | 0.0 | 2.55 Comm | 0.27827 | 0.27827 | 0.27827 | 0.0 | 4.01 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.01 Modify | 0.022541 | 0.022541 | 0.022541 | 0.0 | 0.32 Other | | 0.6489 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721524 -10.722002 -10.722002 -12.008466 1.1763061 0.93209975 -38.133805 -10.722002 0 721600 -10.722819 -10.722819 -0.84670558 -1.227873 -1.047036 -0.26520773 -10.722819 0 721700 -10.72284 -10.72284 0.036483392 -0.53559529 0.10740211 0.53764336 -10.72284 0 721800 -10.722844 -10.722844 0.079749416 0.10793634 -0.011003204 0.14231511 -10.722844 0 721900 -10.722845 -10.722845 0.015115203 0.021191558 0.026459908 -0.0023058587 -10.722845 0 722000 -10.722846 -10.722846 0.0014742601 0.0018795565 0.0027188045 -0.00017558077 -10.722846 0 722086 -10.722846 -10.722846 0.00015457459 7.0825079e-05 4.5251604e-05 0.00034764709 -10.722846 0 Loop time of 3.70412 on 1 procs for 562 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7220023292 -10.7228455296 -10.7228455296 Force two-norm initial, final = 0.102697 1.5615e-06 Force max component initial, final = 0.100363 9.1502e-07 Final line search alpha, max atom move = 1 9.1502e-07 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1936 | 3.1936 | 3.1936 | 0.0 | 86.22 Neigh | 0.040381 | 0.040381 | 0.040381 | 0.0 | 1.09 Comm | 0.15652 | 0.15652 | 0.15652 | 0.0 | 4.23 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.03 Other | | 0.3124 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 722086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722086 -10.731043 -10.731043 -12.130549 0.12439307 1.8961859 -38.412227 -10.731043 0 722100 -10.731744 -10.731744 0.36202195 1.3802571 1.9834418 -2.277633 -10.731744 0 722200 -10.731906 -10.731906 0.01846647 0.039907605 -0.042133967 0.057625772 -10.731906 0 722300 -10.731909 -10.731909 0.14265272 0.26417622 -0.018250372 0.18203233 -10.731909 0 722400 -10.731909 -10.731909 -0.0013472331 0.0020539722 -0.0078807137 0.0017850423 -10.731909 0 722456 -10.731909 -10.731909 5.4476503e-05 -0.00017814575 0.00018251808 0.00015905718 -10.731909 0 Loop time of 2.52047 on 1 procs for 370 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7310429893 -10.7319091297 -10.7319091297 Force two-norm initial, final = 0.103507 1.00219e-06 Force max component initial, final = 0.101038 4.79839e-07 Final line search alpha, max atom move = 1 4.79839e-07 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0485 | 2.0485 | 2.0485 | 0.0 | 81.28 Neigh | 0.13764 | 0.13764 | 0.13764 | 0.0 | 5.46 Comm | 0.031802 | 0.031802 | 0.031802 | 0.0 | 1.26 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.017051 | 0.017051 | 0.017051 | 0.0 | 0.68 Other | | 0.2853 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 722456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722456 -10.739942 -10.739942 -11.534542 -1.4331477 3.1947945 -36.365271 -10.739942 0 722500 -10.740676 -10.740676 -0.20262411 -6.3959342 -1.6353626 7.4234245 -10.740676 0 722600 -10.740723 -10.740723 -0.27705526 -0.57603974 -0.1265746 -0.12855145 -10.740723 0 722700 -10.740724 -10.740724 0.082965842 0.13370607 0.047941372 0.067250087 -10.740724 0 722800 -10.740724 -10.740724 -0.049911623 -0.076845465 -0.0095053197 -0.063384086 -10.740724 0 722900 -10.740724 -10.740724 0.010831458 0.01763536 0.015391442 -0.00053242951 -10.740724 0 723000 -10.740724 -10.740724 -0.0018688213 0.0011029391 -0.0051060779 -0.0016033252 -10.740724 0 723100 -10.740724 -10.740724 0.0011261787 0.002644632 0.00079229414 -5.839008e-05 -10.740724 0 723158 -10.740724 -10.740724 8.6740321e-05 -7.2129572e-05 1.8629187e-05 0.00031372135 -10.740724 0 Loop time of 4.64987 on 1 procs for 702 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7399417037 -10.7407244654 -10.7407244654 Force two-norm initial, final = 0.0983309 1.70615e-06 Force max component initial, final = 0.0956004 8.24848e-07 Final line search alpha, max atom move = 1 8.24848e-07 Iterations, force evaluations = 702 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8369 | 3.8369 | 3.8369 | 0.0 | 82.52 Neigh | 0.22665 | 0.22665 | 0.22665 | 0.0 | 4.87 Comm | 0.14981 | 0.14981 | 0.14981 | 0.0 | 3.22 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0019078 | 0.0019078 | 0.0019078 | 0.0 | 0.04 Other | | 0.4344 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 51 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 : 723158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723158 -10.747889 -10.747889 -10.283239 -3.7326127 4.4142606 -31.531365 -10.747889 0 723200 -10.748442 -10.748442 2.6499406 1.6104951 3.8546046 2.484722 -10.748442 0 723300 -10.748482 -10.748482 -0.069652741 -0.00775416 0.16630876 -0.36751282 -10.748482 0 723400 -10.748483 -10.748483 -0.062505518 -0.085923899 -0.080946998 -0.020645658 -10.748483 0 723500 -10.748483 -10.748483 -0.059646898 -0.062241283 -0.058179473 -0.05851994 -10.748483 0 723600 -10.748483 -10.748483 0.00047798358 -0.0034483388 -0.0092502372 0.014132527 -10.748483 0 723700 -10.748483 -10.748483 0.00071394081 -0.0091440534 -0.0055458044 0.01683168 -10.748483 0 723800 -10.748483 -10.748483 0.0011440733 -0.0082098486 -0.0013578236 0.012999892 -10.748483 0 723900 -10.748483 -10.748483 0.0012701858 0.0026397744 0.00080723245 0.00036355051 -10.748483 0 724000 -10.748483 -10.748483 -9.6886732e-05 -0.00023452699 -8.0663529e-05 2.4530326e-05 -10.748483 0 724100 -10.748483 -10.748483 1.1192925e-05 4.3140644e-05 -2.6856177e-06 -6.8762514e-06 -10.748483 0 724200 -10.748483 -10.748483 -3.465886e-06 -7.5592992e-06 -1.1249548e-06 -1.713404e-06 -10.748483 0 724235 -10.748483 -10.748483 -1.8886357e-07 -3.1887045e-07 -9.9022394e-08 -1.4869785e-07 -10.748483 0 Loop time of 6.95738 on 1 procs for 1077 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7478888196 -10.7484830053 -10.7484830053 Force two-norm initial, final = 0.0862617 1.41396e-09 Force max component initial, final = 0.0828518 8.37457e-10 Final line search alpha, max atom move = 0.5 4.18728e-10 Iterations, force evaluations = 1077 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9708 | 5.9708 | 5.9708 | 0.0 | 85.82 Neigh | 0.12864 | 0.12864 | 0.12864 | 0.0 | 1.85 Comm | 0.19949 | 0.19949 | 0.19949 | 0.0 | 2.87 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.01 Modify | 0.002106 | 0.002106 | 0.002106 | 0.0 | 0.03 Other | | 0.6559 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 25 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 : 724235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724235 -10.753994 -10.753994 -7.4017303 -6.0460159 6.7660143 -22.925189 -10.753994 0 724300 -10.754323 -10.754323 -1.295331 -1.5120627 -0.9156248 -1.4583054 -10.754323 0 724400 -10.754326 -10.754326 0.0038877416 0.0074327757 -0.012469539 0.016699988 -10.754326 0 724500 -10.754326 -10.754326 -0.0054549567 -0.051474105 0.038113077 -0.0030038418 -10.754326 0 724600 -10.754326 -10.754326 0.00068992301 0.00071828546 -0.0010825762 0.0024340597 -10.754326 0 724700 -10.754326 -10.754326 5.7033877e-05 0.00064551987 0.0013116699 -0.0017860882 -10.754326 0 724800 -10.754326 -10.754326 -0.00012536593 -0.00015981911 -0.00015290257 -6.3376118e-05 -10.754326 0 724900 -10.754326 -10.754326 1.5381226e-07 1.303834e-07 8.6491261e-08 2.4456213e-07 -10.754326 0 724941 -10.754326 -10.754326 1.6198151e-10 5.5712597e-08 -5.3941632e-08 -1.2850201e-09 -10.754326 0 Loop time of 4.56275 on 1 procs for 706 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.753993869 -10.754325997 -10.754325997 Force two-norm initial, final = 0.066273 2.78278e-10 Force max component initial, final = 0.0602127 1.46292e-10 Final line search alpha, max atom move = 0.5 7.31459e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6429 | 3.6429 | 3.6429 | 0.0 | 79.84 Neigh | 0.087707 | 0.087707 | 0.087707 | 0.0 | 1.92 Comm | 0.29169 | 0.29169 | 0.29169 | 0.0 | 6.39 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 0.03 Other | | 0.5388 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 724941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724941 -10.757516 -10.757516 -4.3013709 -8.034914 8.1899672 -13.059166 -10.757516 0 725000 -10.757626 -10.757626 0.17127558 0.21014189 -0.013576921 0.31726176 -10.757626 0 725100 -10.757628 -10.757628 0.044895348 0.075862383 6.0827574e-05 0.058762833 -10.757628 0 725200 -10.757628 -10.757628 0.0073613556 0.016944654 -0.0078029665 0.012942379 -10.757628 0 725300 -10.757628 -10.757628 8.3995528e-05 3.6804745e-05 -2.9059703e-06 0.00021808781 -10.757628 0 725400 -10.757628 -10.757628 -0.00014406551 -0.00094169042 -0.00028665858 0.00079615248 -10.757628 0 725500 -10.757628 -10.757628 1.917518e-05 -5.2102409e-05 7.2588988e-07 0.00010890206 -10.757628 0 725586 -10.757628 -10.757628 -4.1166186e-06 -2.3966542e-06 -1.6216275e-05 6.2630739e-06 -10.757628 0 Loop time of 4.17436 on 1 procs for 645 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 = -10.7575162789 -10.7576277866 -10.7576277866 Force two-norm initial, final = 0.0463864 5.4515e-08 Force max component initial, final = 0.0342898 4.25638e-08 Final line search alpha, max atom move = 1 4.25638e-08 Iterations, force evaluations = 645 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5394 | 3.5394 | 3.5394 | 0.0 | 84.79 Neigh | 0.042842 | 0.042842 | 0.042842 | 0.0 | 1.03 Comm | 0.13775 | 0.13775 | 0.13775 | 0.0 | 3.30 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.022027 | 0.022027 | 0.022027 | 0.0 | 0.53 Other | | 0.4321 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 725586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725586 -10.758254 -10.758254 -0.52329319 -9.5305994 9.8813628 -1.920643 -10.758254 0 725600 -10.758267 -10.758267 0.12090985 0.27438141 0.31775146 -0.22940331 -10.758267 0 725700 -10.758269 -10.758269 -0.016053379 -0.0206374 -0.064029656 0.036506918 -10.758269 0 725800 -10.758269 -10.758269 -0.00032843034 -0.00083190594 -0.0004220835 0.00026869844 -10.758269 0 725900 -10.758269 -10.758269 0.00012332413 -0.00018047633 0.00070421008 -0.00015376137 -10.758269 0 725937 -10.758269 -10.758269 -0.00045962089 -0.00026972916 -0.00055822689 -0.00055090662 -10.758269 0 Loop time of 2.26652 on 1 procs for 351 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7582544193 -10.7582685499 -10.7582685499 Force two-norm initial, final = 0.036468 2.46931e-06 Force max component initial, final = 0.0259418 1.46513e-06 Final line search alpha, max atom move = 1 1.46513e-06 Iterations, force evaluations = 351 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9366 | 1.9366 | 1.9366 | 0.0 | 85.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090618 | 0.090618 | 0.090618 | 0.0 | 4.00 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.03 Other | | 0.2385 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725937 -10.756634 -10.756634 2.5263548 -10.2897 10.701407 7.1673571 -10.756634 0 726000 -10.75667 -10.75667 0.013653748 0.19343541 -0.35891694 0.20644278 -10.75667 0 726100 -10.75667 -10.75667 0.012282653 -0.014736257 -0.028675558 0.080259773 -10.75667 0 726200 -10.75667 -10.75667 0.0048331784 0.023588502 0.021491729 -0.030580696 -10.75667 0 726300 -10.75667 -10.75667 0.013586907 0.008829258 0.022147425 0.0097840383 -10.75667 0 726400 -10.75667 -10.75667 0.010664711 0.010649005 0.0093559262 0.011989202 -10.75667 0 726500 -10.75667 -10.75667 0.0052883631 0.0052088237 0.0022830418 0.0083732239 -10.75667 0 726600 -10.75667 -10.75667 0.00040196868 -0.00029927444 0.00044261785 0.0010625626 -10.75667 0 726643 -10.75667 -10.75667 -1.610927e-07 1.8575313e-06 -1.8835092e-06 -4.5730014e-07 -10.75667 0 Loop time of 4.52152 on 1 procs for 706 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7566340413 -10.7566703982 -10.7566703982 Force two-norm initial, final = 0.0435017 1.00777e-07 Force max component initial, final = 0.0280942 1.82421e-08 Final line search alpha, max atom move = 0.5 9.12106e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8726 | 3.8726 | 3.8726 | 0.0 | 85.65 Neigh | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.02 Comm | 0.16751 | 0.16751 | 0.16751 | 0.0 | 3.70 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.01 Modify | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 0.03 Other | | 0.4785 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 726643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726643 -10.753475 -10.753475 4.1352966 -10.80559 10.252511 12.958969 -10.753475 0 726700 -10.753571 -10.753571 -0.17234425 -0.083894545 -0.35964464 -0.07349358 -10.753571 0 726800 -10.753575 -10.753575 -0.075994239 -0.049133709 -0.17387756 -0.0049714441 -10.753575 0 726900 -10.753575 -10.753575 0.0093953421 0.012277123 0.0084163976 0.0074925055 -10.753575 0 727000 -10.753575 -10.753575 -0.0042150729 -0.009032135 -0.0024967274 -0.0011163563 -10.753575 0 727100 -10.753575 -10.753575 -0.00016619045 -0.00050448394 9.5987139e-05 -9.0074544e-05 -10.753575 0 727121 -10.753575 -10.753575 9.2225553e-05 -0.0002055224 0.00043621219 4.598687e-05 -10.753575 0 Loop time of 3.04028 on 1 procs for 478 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7534750723 -10.7535750539 -10.7535750539 Force two-norm initial, final = 0.0524578 1.44756e-06 Force max component initial, final = 0.0340238 1.1452e-06 Final line search alpha, max atom move = 1 1.1452e-06 Iterations, force evaluations = 478 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6432 | 2.6432 | 2.6432 | 0.0 | 86.94 Neigh | 0.044395 | 0.044395 | 0.044395 | 0.0 | 1.46 Comm | 0.14048 | 0.14048 | 0.14048 | 0.0 | 4.62 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.04 Other | | 0.2108 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727121 -10.749624 -10.749624 5.1678777 -9.9030231 9.4054506 16.001206 -10.749624 0 727200 -10.749765 -10.749765 -0.37414952 -0.53858461 -0.17382903 -0.41003492 -10.749765 0 727300 -10.749768 -10.749768 -0.10602781 0.033170665 -0.057008092 -0.294246 -10.749768 0 727400 -10.749769 -10.749769 -0.25080293 -0.24090682 -0.19005422 -0.32144776 -10.749769 0 727500 -10.74977 -10.74977 0.031927636 0.32216876 -0.15046572 -0.075920138 -10.74977 0 727600 -10.749771 -10.749771 0.00050357199 -0.010619315 0.0079971427 0.0041328879 -10.749771 0 727700 -10.749771 -10.749771 -0.00049406356 0.00026888504 -0.00075998997 -0.00099108574 -10.749771 0 727800 -10.749771 -10.749771 1.5701001e-05 -5.637161e-06 3.5306821e-05 1.7433343e-05 -10.749771 0 727837 -10.749771 -10.749771 7.9978058e-08 -1.2806416e-07 4.1580276e-07 -4.7804423e-08 -10.749771 0 Loop time of 4.66801 on 1 procs for 716 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7496236261 -10.7497705147 -10.7497705147 Force two-norm initial, final = 0.0561336 3.12899e-08 Force max component initial, final = 0.042017 7.34749e-09 Final line search alpha, max atom move = 0.5 3.67375e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0638 | 4.0638 | 4.0638 | 0.0 | 87.06 Neigh | 0.025795 | 0.025795 | 0.025795 | 0.0 | 0.55 Comm | 0.17163 | 0.17163 | 0.17163 | 0.0 | 3.68 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0014532 | 0.0014532 | 0.0014532 | 0.0 | 0.03 Other | | 0.4051 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 727837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727837 -10.745752 -10.745752 5.5514039 -8.093606 7.9290661 16.818752 -10.745752 0 727900 -10.745898 -10.745898 -0.40931879 0.22837453 -0.49818939 -0.9581415 -10.745898 0 728000 -10.745904 -10.745904 -0.058027555 -0.44412787 -0.046196276 0.31624149 -10.745904 0 728100 -10.745905 -10.745905 0.14317924 0.24055134 0.29262073 -0.10363435 -10.745905 0 728200 -10.745906 -10.745906 -0.0069716244 -0.0321647 0.081974002 -0.070724175 -10.745906 0 728300 -10.745906 -10.745906 -0.003671021 -0.013218894 -0.0084377377 0.010643569 -10.745906 0 728400 -10.745906 -10.745906 0.022091809 0.052741951 0.011223094 0.0023103835 -10.745906 0 728500 -10.745906 -10.745906 -0.023182173 -0.025611504 -0.021228539 -0.022706476 -10.745906 0 728569 -10.745906 -10.745906 -5.5103561e-07 -4.6443718e-05 6.3240593e-05 -1.8449982e-05 -10.745906 0 Loop time of 4.74262 on 1 procs for 732 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7457515559 -10.7459058395 -10.7459058395 Force two-norm initial, final = 0.0542393 3.08402e-07 Force max component initial, final = 0.0441718 1.66106e-07 Final line search alpha, max atom move = 0.5 8.30528e-08 Iterations, force evaluations = 732 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1078 | 4.1078 | 4.1078 | 0.0 | 86.61 Neigh | 0.068918 | 0.068918 | 0.068918 | 0.0 | 1.45 Comm | 0.08493 | 0.08493 | 0.08493 | 0.0 | 1.79 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0014901 | 0.0014901 | 0.0014901 | 0.0 | 0.03 Other | | 0.4792 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 728569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728569 -10.742316 -10.742316 5.0105922 -6.5100146 6.3840417 15.15775 -10.742316 0 728600 -10.742423 -10.742423 -0.44294193 -1.7262231 -0.80635719 1.2037545 -10.742423 0 728700 -10.742437 -10.742437 0.29337273 -0.01796754 0.9155027 -0.017416978 -10.742437 0 728800 -10.74244 -10.74244 -0.034297896 -0.018771102 0.16438188 -0.24850447 -10.74244 0 728900 -10.742441 -10.742441 -0.092071389 0.012169188 -0.066687395 -0.22169596 -10.742441 0 729000 -10.742441 -10.742441 -0.0042428926 -0.0078897245 -0.0032980043 -0.0015409491 -10.742441 0 729100 -10.742441 -10.742441 -0.0023328032 -0.0045466467 0.00062326275 -0.0030750258 -10.742441 0 729200 -10.742441 -10.742441 1.1529363e-05 3.6768512e-06 2.9412822e-05 1.498416e-06 -10.742441 0 729221 -10.742441 -10.742441 1.1583939e-06 2.4667998e-06 8.8363221e-06 -7.8279402e-06 -10.742441 0 Loop time of 4.19582 on 1 procs for 652 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 = -10.7423161603 -10.7424408365 -10.7424408365 Force two-norm initial, final = 0.0473724 3.93193e-08 Force max component initial, final = 0.0398172 2.32142e-08 Final line search alpha, max atom move = 1 2.32142e-08 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5067 | 3.5067 | 3.5067 | 0.0 | 83.58 Neigh | 0.043351 | 0.043351 | 0.043351 | 0.0 | 1.03 Comm | 0.142 | 0.142 | 0.142 | 0.0 | 3.38 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 0.03 Other | | 0.5023 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729221 -10.739596 -10.739596 4.1847427 -4.6385655 4.7741235 12.41867 -10.739596 0 729300 -10.739676 -10.739676 0.15096161 0.094173144 0.41147606 -0.05276437 -10.739676 0 729400 -10.739678 -10.739678 0.058439547 0.03524574 0.10509117 0.034981732 -10.739678 0 729500 -10.739678 -10.739678 0.037639291 0.088698603 -0.0058184395 0.03003771 -10.739678 0 729600 -10.739678 -10.739678 0.0028221392 -0.019627247 0.028232748 -0.00013908343 -10.739678 0 729700 -10.739678 -10.739678 -0.00029072199 0.00014433601 -0.0014736481 0.00045714616 -10.739678 0 729779 -10.739678 -10.739678 8.9310024e-07 4.6668198e-06 -3.6607976e-06 1.6732786e-06 -10.739678 0 Loop time of 3.62652 on 1 procs for 558 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7395959355 -10.7396781526 -10.7396781526 Force two-norm initial, final = 0.0377552 4.02435e-08 Force max component initial, final = 0.0326279 1.22642e-08 Final line search alpha, max atom move = 1 1.22642e-08 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1461 | 3.1461 | 3.1461 | 0.0 | 86.75 Neigh | 0.042075 | 0.042075 | 0.042075 | 0.0 | 1.16 Comm | 0.11937 | 0.11937 | 0.11937 | 0.0 | 3.29 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.03 Other | | 0.3177 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 729779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729779 -10.737757 -10.737757 2.8572716 -2.996164 3.1031545 8.4648244 -10.737757 0 729800 -10.737791 -10.737791 -0.2285009 -1.9322138 -0.83622225 2.0829333 -10.737791 0 729900 -10.737795 -10.737795 -0.076980384 0.14207054 -0.24634978 -0.12666191 -10.737795 0 730000 -10.737795 -10.737795 0.0036718848 0.10043368 -0.12144256 0.032024529 -10.737795 0 730100 -10.737796 -10.737796 0.028738044 0.0044283046 0.067570477 0.014215352 -10.737796 0 730200 -10.737796 -10.737796 0.026831268 0.022138226 0.017146594 0.041208984 -10.737796 0 730300 -10.737796 -10.737796 6.5441328e-05 -0.0084896872 0.01460474 -0.0059187294 -10.737796 0 730400 -10.737796 -10.737796 -0.0025636834 -0.00063611364 -0.0033602379 -0.0036946985 -10.737796 0 730500 -10.737796 -10.737796 1.9766504e-06 -0.00011572848 9.8418683e-05 2.3239747e-05 -10.737796 0 730510 -10.737796 -10.737796 8.2457849e-07 -0.00011291252 9.4567486e-05 2.0818772e-05 -10.737796 0 Loop time of 4.67919 on 1 procs for 731 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7377565615 -10.7377955265 -10.7377955265 Force two-norm initial, final = 0.0254761 4.696e-07 Force max component initial, final = 0.0222433 2.96751e-07 Final line search alpha, max atom move = 0.5 1.48375e-07 Iterations, force evaluations = 731 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1349 | 4.1349 | 4.1349 | 0.0 | 88.37 Neigh | 0.024687 | 0.024687 | 0.024687 | 0.0 | 0.53 Comm | 0.16583 | 0.16583 | 0.16583 | 0.0 | 3.54 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.01 Modify | 0.018361 | 0.018361 | 0.018361 | 0.0 | 0.39 Other | | 0.3351 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730510 -10.736893 -10.736893 1.5588215 -1.1644914 1.4595364 4.3814194 -10.736893 0 730600 -10.736903 -10.736903 -0.01296153 -0.03307975 -0.016465226 0.010660388 -10.736903 0 730700 -10.736903 -10.736903 -0.0032295918 0.00084544819 -0.0095362077 -0.00099801584 -10.736903 0 730800 -10.736903 -10.736903 -0.00029468445 0.00022790481 -0.00022009479 -0.00089186336 -10.736903 0 730870 -10.736903 -10.736903 1.9652561e-06 -9.7108102e-06 3.9702186e-05 -2.4095607e-05 -10.736903 0 Loop time of 2.29031 on 1 procs for 360 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7368928297 -10.7369031872 -10.7369031872 Force two-norm initial, final = 0.0127785 4.36483e-07 Force max component initial, final = 0.0115144 1.04343e-07 Final line search alpha, max atom move = 0.5 5.21716e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9532 | 1.9532 | 1.9532 | 0.0 | 85.28 Neigh | 0.002156 | 0.002156 | 0.002156 | 0.0 | 0.09 Comm | 0.053791 | 0.053791 | 0.053791 | 0.0 | 2.35 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.03 Other | | 0.2802 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 730870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730870 -10.737039 -10.737039 0.0072889469 0.36289451 -0.14644313 -0.19458453 -10.737039 0 730900 -10.737041 -10.737041 -0.010750391 -0.021015694 -0.009204876 -0.002030604 -10.737041 0 731000 -10.737041 -10.737041 -0.002081006 -0.003673562 -0.0032795429 0.00071008695 -10.737041 0 731100 -10.737041 -10.737041 -5.1744809e-05 -8.7290195e-05 -6.0765374e-05 -7.1788591e-06 -10.737041 0 731200 -10.737041 -10.737041 -3.4586441e-06 -4.4729104e-06 -5.2428695e-06 -6.6015226e-07 -10.737041 0 731225 -10.737041 -10.737041 -1.3738435e-10 8.8946486e-08 -1.1716238e-07 2.780374e-08 -10.737041 0 Loop time of 2.26308 on 1 procs for 355 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7370394828 -10.7370406904 -10.7370406904 Force two-norm initial, final = 0.00141545 7.71657e-09 Force max component initial, final = 0.000953749 2.06182e-09 Final line search alpha, max atom move = 0.5 1.03091e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0272 | 2.0272 | 2.0272 | 0.0 | 89.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073792 | 0.073792 | 0.073792 | 0.0 | 3.26 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.03 Other | | 0.1612 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 731225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731225 -10.73818 -10.73818 -1.6972275 1.6149565 -1.717185 -4.9894542 -10.73818 0 731300 -10.738193 -10.738193 -0.42261497 -0.23005676 -0.5480634 -0.48972474 -10.738193 0 731400 -10.738193 -10.738193 0.031850255 0.017315911 0.023278161 0.054956693 -10.738193 0 731500 -10.738194 -10.738194 -0.023429674 -0.0037878651 -0.027003705 -0.039497451 -10.738194 0 731600 -10.738194 -10.738194 -0.00090929508 -0.0038230097 0.0028399788 -0.0017448544 -10.738194 0 731700 -10.738194 -10.738194 -0.0082402527 -0.0060376489 -0.010453884 -0.0082292256 -10.738194 0 731800 -10.738194 -10.738194 0.00028275484 -0.00018536508 0.00042238887 0.00061124072 -10.738194 0 731869 -10.738194 -10.738194 -3.2382287e-06 4.1777129e-05 -0.00015834441 0.0001068526 -10.738194 0 Loop time of 4.0784 on 1 procs for 644 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7381796812 -10.7381936119 -10.7381936119 Force two-norm initial, final = 0.0147969 5.37209e-07 Force max component initial, final = 0.0131131 4.16134e-07 Final line search alpha, max atom move = 1 4.16134e-07 Iterations, force evaluations = 644 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.292 | 3.292 | 3.292 | 0.0 | 80.72 Neigh | 0.0023623 | 0.0023623 | 0.0023623 | 0.0 | 0.06 Comm | 0.25899 | 0.25899 | 0.25899 | 0.0 | 6.35 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.03 Other | | 0.5237 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 731869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731869 -10.740264 -10.740264 -3.0792487 3.1131921 -3.2604679 -9.0904704 -10.740264 0 731900 -10.740303 -10.740303 0.61579553 0.51284811 0.40343644 0.93110205 -10.740303 0 732000 -10.740308 -10.740308 -0.11836436 0.4094344 -0.6378028 -0.12672469 -10.740308 0 732100 -10.740309 -10.740309 -0.067517113 0.087232336 -0.15270071 -0.13708297 -10.740309 0 732200 -10.740309 -10.740309 -0.0053645079 0.041394355 -0.029840157 -0.027647722 -10.740309 0 732300 -10.740309 -10.740309 0.02910632 0.026255331 0.024042646 0.037020984 -10.740309 0 732400 -10.740309 -10.740309 -0.0001117717 -0.0025921242 -0.0030675778 0.0053243869 -10.740309 0 732500 -10.740309 -10.740309 -5.5502801e-06 -9.0095284e-06 -9.7231408e-06 2.0818289e-06 -10.740309 0 732541 -10.740309 -10.740309 -4.5529203e-06 -3.5978559e-06 -3.5411709e-06 -6.5197342e-06 -10.740309 0 Loop time of 4.28993 on 1 procs for 672 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7402638012 -10.7403093927 -10.7403093927 Force two-norm initial, final = 0.0271886 2.60478e-08 Force max component initial, final = 0.0238897 1.71343e-08 Final line search alpha, max atom move = 1 1.71343e-08 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5886 | 3.5886 | 3.5886 | 0.0 | 83.65 Neigh | 0.0431 | 0.0431 | 0.0431 | 0.0 | 1.00 Comm | 0.12294 | 0.12294 | 0.12294 | 0.0 | 2.87 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0013111 | 0.0013111 | 0.0013111 | 0.0 | 0.03 Other | | 0.5338 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732541 -10.743192 -10.743192 -4.2576241 4.6061439 -4.7760925 -12.602924 -10.743192 0 732600 -10.743279 -10.743279 -0.35937186 0.15766966 -0.42320429 -0.81258094 -10.743279 0 732700 -10.74328 -10.74328 -0.036046104 0.0225418 -0.030424661 -0.10025545 -10.74328 0 732800 -10.74328 -10.74328 -0.020280641 -0.066482841 0.0065051916 -0.00086427317 -10.74328 0 732900 -10.74328 -10.74328 0.0010321937 0.0010962466 -2.7721525e-05 0.0020280559 -10.74328 0 733000 -10.74328 -10.74328 0.000149286 0.0001213096 0.00022613979 0.00010040862 -10.74328 0 733099 -10.74328 -10.74328 -3.293764e-06 -5.1715824e-06 -2.6133795e-06 -2.0963302e-06 -10.74328 0 Loop time of 3.54977 on 1 procs for 558 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7431915349 -10.74328019 -10.74328019 Force two-norm initial, final = 0.0381466 2.22935e-08 Force max component initial, final = 0.0331165 1.35858e-08 Final line search alpha, max atom move = 1 1.35858e-08 Iterations, force evaluations = 558 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9737 | 2.9737 | 2.9737 | 0.0 | 83.77 Neigh | 0.046338 | 0.046338 | 0.046338 | 0.0 | 1.31 Comm | 0.12336 | 0.12336 | 0.12336 | 0.0 | 3.48 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.05827 | 0.05827 | 0.05827 | 0.0 | 1.64 Other | | 0.3479 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 733099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733099 -10.746776 -10.746776 -5.1108572 6.0869214 -6.2449772 -15.174516 -10.746776 0 733100 -10.746784 -10.746784 2.8564699 5.6192741 1.5559276 1.3942079 -10.746784 0 733200 -10.746907 -10.746907 -0.23168083 -0.68691853 -0.1841854 0.17606144 -10.746907 0 733300 -10.746907 -10.746907 0.10887538 0.1059619 0.060984273 0.15967999 -10.746907 0 733400 -10.746907 -10.746907 -0.000923917 0.00063481161 0.077660523 -0.081067086 -10.746907 0 733500 -10.746907 -10.746907 0.0012540337 0.00061130754 8.9660234e-05 0.0030611333 -10.746907 0 733600 -10.746907 -10.746907 0.001103668 0.00035309367 0.0005274681 0.0024304423 -10.746907 0 733700 -10.746907 -10.746907 6.8966599e-05 -8.4670829e-05 0.0002015259 9.0044724e-05 -10.746907 0 Loop time of 3.8401 on 1 procs for 601 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7467764832 -10.7469070366 -10.7469070366 Force two-norm initial, final = 0.0468421 6.23197e-07 Force max component initial, final = 0.0398673 5.29398e-07 Final line search alpha, max atom move = 1 5.29398e-07 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2508 | 3.2508 | 3.2508 | 0.0 | 84.66 Neigh | 0.043969 | 0.043969 | 0.043969 | 0.0 | 1.15 Comm | 0.10387 | 0.10387 | 0.10387 | 0.0 | 2.70 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.03 Other | | 0.4401 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733700 -10.750704 -10.750704 -5.4755468 7.5158233 -7.6146204 -16.327843 -10.750704 0 733800 -10.750857 -10.750857 -0.30233284 -0.38261807 -0.20106686 -0.3233136 -10.750857 0 733900 -10.750857 -10.750857 -0.0010896933 -0.0054318289 0.075507583 -0.073344834 -10.750857 0 734000 -10.750857 -10.750857 0.02260406 0.015789929 0.038050896 0.013971356 -10.750857 0 734100 -10.750857 -10.750857 -0.02044852 -0.019626966 -0.0096645969 -0.032053996 -10.750857 0 734200 -10.750857 -10.750857 -0.00014006189 -0.0031289844 -0.00024165413 0.0029504529 -10.750857 0 734300 -10.750857 -10.750857 0.0053421044 0.0059876617 0.0093744648 0.00066418664 -10.750857 0 734400 -10.750857 -10.750857 -0.0091960973 -0.0079910601 -0.0076092967 -0.011987935 -10.750857 0 734500 -10.750857 -10.750857 -5.2658998e-05 -0.00014509344 -5.9988565e-05 4.7105011e-05 -10.750857 0 734600 -10.750857 -10.750857 -8.7344475e-07 -5.4493148e-06 -1.5918158e-06 4.4207963e-06 -10.750857 0 734700 -10.750857 -10.750857 3.162399e-08 -2.4603535e-07 -6.3932605e-08 4.0483993e-07 -10.750857 0 734771 -10.750857 -10.750857 -3.019825e-09 3.1435282e-08 -4.8552574e-08 8.0578166e-09 -10.750857 0 Loop time of 6.7841 on 1 procs for 1071 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7507036074 -10.7508574673 -10.7508574673 Force two-norm initial, final = 0.0521826 1.53776e-10 Force max component initial, final = 0.042889 1.27524e-10 Final line search alpha, max atom move = 1 1.27524e-10 Iterations, force evaluations = 1071 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8507 | 5.8507 | 5.8507 | 0.0 | 86.24 Neigh | 0.048561 | 0.048561 | 0.048561 | 0.0 | 0.72 Comm | 0.27586 | 0.27586 | 0.27586 | 0.0 | 4.07 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0021472 | 0.0021472 | 0.0021472 | 0.0 | 0.03 Other | | 0.6065 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 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 : 734771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734771 -10.754494 -10.754494 -5.0608203 9.2225678 -8.987347 -15.417682 -10.754494 0 734800 -10.754625 -10.754625 0.26819574 0.2370788 0.33759181 0.22991661 -10.754625 0 734900 -10.754632 -10.754632 -0.07337525 0.23296869 -0.4280596 -0.025034847 -10.754632 0 735000 -10.754634 -10.754634 0.004725833 0.18843305 -0.25503593 0.080780378 -10.754634 0 735100 -10.754634 -10.754634 0.02283118 0.051970559 -0.04148871 0.058011691 -10.754634 0 735200 -10.754634 -10.754634 0.0038141736 0.0038275535 0.0019963522 0.0056186151 -10.754634 0 735300 -10.754634 -10.754634 0.0009918472 0.00065696726 0.00079627289 0.0015223015 -10.754634 0 735400 -10.754634 -10.754634 2.7015128e-05 3.6424589e-05 2.3897202e-05 2.0723594e-05 -10.754634 0 Loop time of 4.00098 on 1 procs for 629 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 = -10.7544936769 -10.7546344658 -10.7546344658 Force two-norm initial, final = 0.0535548 1.32812e-07 Force max component initial, final = 0.04049 9.56177e-08 Final line search alpha, max atom move = 1 9.56177e-08 Iterations, force evaluations = 629 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2142 | 3.2142 | 3.2142 | 0.0 | 80.34 Neigh | 0.042896 | 0.042896 | 0.042896 | 0.0 | 1.07 Comm | 0.20411 | 0.20411 | 0.20411 | 0.0 | 5.10 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.03 Other | | 0.5383 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 735400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735400 -10.757471 -10.757471 -3.8534189 10.160238 -9.8507236 -11.869771 -10.757471 0 735500 -10.757557 -10.757557 -0.055042994 -0.39923473 0.16852408 0.06558167 -10.757557 0 735600 -10.757559 -10.757559 -0.036460071 -0.23301756 0.097520805 0.026116538 -10.757559 0 735700 -10.75756 -10.75756 0.011064357 0.040628654 -0.035672207 0.028236624 -10.75756 0 735800 -10.75756 -10.75756 0.00032805184 0.0012820578 -0.0010755671 0.00077766474 -10.75756 0 735900 -10.75756 -10.75756 -0.0046845272 -0.0056288215 -0.0020903307 -0.0063344293 -10.75756 0 736000 -10.75756 -10.75756 0.0035300921 0.0050156316 0.0056198642 -4.5219584e-05 -10.75756 0 736013 -10.75756 -10.75756 -0.0006634763 -0.001303296 -0.00047419337 -0.00021293954 -10.75756 0 Loop time of 3.86621 on 1 procs for 613 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7574711858 -10.7575596551 -10.7575596551 Force two-norm initial, final = 0.0490297 4.15869e-06 Force max component initial, final = 0.0311668 3.42068e-06 Final line search alpha, max atom move = 1 3.42068e-06 Iterations, force evaluations = 613 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3334 | 3.3334 | 3.3334 | 0.0 | 86.22 Neigh | 0.0031791 | 0.0031791 | 0.0031791 | 0.0 | 0.08 Comm | 0.099578 | 0.099578 | 0.099578 | 0.0 | 2.58 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.03 Other | | 0.4286 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736013 -10.758805 -10.758805 -1.8841257 9.8203538 -10.198162 -5.2745691 -10.758805 0 736100 -10.75883 -10.75883 0.014468813 0.139657 0.1273399 -0.22359046 -10.75883 0 736200 -10.758831 -10.758831 0.029765772 0.049338151 0.05391137 -0.013952205 -10.758831 0 736300 -10.758831 -10.758831 0.09947325 0.11374144 0.10087674 0.083801575 -10.758831 0 736400 -10.758831 -10.758831 0.045665494 0.012997304 0.077471841 0.046527337 -10.758831 0 736500 -10.758831 -10.758831 0.0074120447 0.0039890725 0.0062592337 0.011987828 -10.758831 0 736600 -10.758831 -10.758831 0.0025342978 0.011402983 0.0021689609 -0.0059690503 -10.758831 0 736700 -10.758831 -10.758831 -0.0019772006 -0.0079063049 -0.0033607231 0.0053354263 -10.758831 0 736800 -10.758831 -10.758831 -0.00034157474 -0.00019059223 -0.00039459499 -0.000439537 -10.758831 0 736875 -10.758831 -10.758831 1.692287e-05 -3.0860652e-05 6.6843465e-05 1.4785796e-05 -10.758831 0 Loop time of 5.47053 on 1 procs for 862 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7588047926 -10.7588307161 -10.7588307161 Force two-norm initial, final = 0.0398194 2.12773e-07 Force max component initial, final = 0.0267739 1.75521e-07 Final line search alpha, max atom move = 1 1.75521e-07 Iterations, force evaluations = 862 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8646 | 4.8646 | 4.8646 | 0.0 | 88.92 Neigh | 0.023562 | 0.023562 | 0.023562 | 0.0 | 0.43 Comm | 0.1345 | 0.1345 | 0.1345 | 0.0 | 2.46 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.018016 | 0.018016 | 0.018016 | 0.0 | 0.33 Other | | 0.4296 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 736875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736875 -10.75771 -10.75771 1.611515 9.7611084 -9.543153 4.6165897 -10.75771 0 736900 -10.757731 -10.757731 0.0053699106 0.030637703 0.17884049 -0.19336846 -10.757731 0 737000 -10.757733 -10.757733 0.1874839 0.24280106 0.30314121 0.016509446 -10.757733 0 737100 -10.757733 -10.757733 0.013650592 0.10253379 0.025429535 -0.087011554 -10.757733 0 737200 -10.757733 -10.757733 -0.018598483 -0.026857182 0.042539016 -0.071477284 -10.757733 0 737300 -10.757733 -10.757733 0.0048273544 -0.0056052507 0.013711949 0.006375365 -10.757733 0 737400 -10.757733 -10.757733 0.0005806048 0.00063284424 -0.00032597714 0.0014349473 -10.757733 0 737500 -10.757733 -10.757733 0.011023676 0.0090115936 0.016932798 0.007126637 -10.757733 0 737600 -10.757733 -10.757733 -0.00065103138 -0.00027492007 -0.00041617401 -0.0012620001 -10.757733 0 737690 -10.757733 -10.757733 0.0011019726 0.00126054 0.0011461064 0.00089927145 -10.757733 0 Loop time of 5.18634 on 1 procs for 815 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7577102903 -10.7577331887 -10.7577331887 Force two-norm initial, final = 0.0379817 5.60331e-06 Force max component initial, final = 0.0256249 3.3086e-06 Final line search alpha, max atom move = 1 3.3086e-06 Iterations, force evaluations = 815 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1764 | 4.1764 | 4.1764 | 0.0 | 80.53 Neigh | 0.040814 | 0.040814 | 0.040814 | 0.0 | 0.79 Comm | 0.18963 | 0.18963 | 0.18963 | 0.0 | 3.66 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.022089 | 0.022089 | 0.022089 | 0.0 | 0.43 Other | | 0.7571 | | | 14.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 737690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737690 -10.753786 -10.753786 5.5069574 8.523033 -8.4110204 16.40886 -10.753786 0 737700 -10.753907 -10.753907 0.54682867 -0.36746847 4.691522 -2.6835675 -10.753907 0 737800 -10.753937 -10.753937 -0.019853427 0.072664846 -0.032569542 -0.099655586 -10.753937 0 737900 -10.753937 -10.753937 0.12220884 0.069724099 0.14764249 0.14925992 -10.753937 0 738000 -10.753938 -10.753938 -0.046440878 -0.14661821 -0.012987174 0.020282748 -10.753938 0 738100 -10.753938 -10.753938 -0.021700041 -0.0015575349 -0.027401506 -0.036141083 -10.753938 0 738200 -10.753938 -10.753938 0.00015107544 0.00035396237 0.00030821573 -0.00020895178 -10.753938 0 738210 -10.753938 -10.753938 0.00032188617 0.001001298 0.0001766182 -0.00021225768 -10.753938 0 Loop time of 3.32185 on 1 procs for 520 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7537855306 -10.7539380513 -10.7539380513 Force two-norm initial, final = 0.054285 2.85156e-06 Force max component initial, final = 0.0430788 2.62888e-06 Final line search alpha, max atom move = 1 2.62888e-06 Iterations, force evaluations = 520 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6402 | 2.6402 | 2.6402 | 0.0 | 79.48 Neigh | 0.023665 | 0.023665 | 0.023665 | 0.0 | 0.71 Comm | 0.11695 | 0.11695 | 0.11695 | 0.0 | 3.52 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.022146 | 0.022146 | 0.022146 | 0.0 | 0.67 Other | | 0.5187 | | | 15.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 738210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738210 -10.747261 -10.747261 9.2952567 6.4782294 -6.7660857 28.173626 -10.747261 0 738300 -10.74767 -10.74767 0.47899459 0.78047517 0.15183185 0.50467674 -10.74767 0 738400 -10.747671 -10.747671 0.014089423 0.26362045 -0.15435435 -0.066997838 -10.747671 0 738500 -10.747672 -10.747672 -0.096522348 -0.036904781 -0.14201027 -0.110652 -10.747672 0 738600 -10.747672 -10.747672 0.012914622 0.01633967 0.0046596499 0.017744545 -10.747672 0 738700 -10.747672 -10.747672 0.0012771893 0.0014404452 0.0022085614 0.00018256131 -10.747672 0 738800 -10.747672 -10.747672 0.00021278224 0.0025856821 0.0015639476 -0.0035112829 -10.747672 0 738900 -10.747672 -10.747672 -0.00018170835 -8.3452898e-05 -3.3708512e-05 -0.00042796364 -10.747672 0 738921 -10.747672 -10.747672 -2.3136122e-07 2.973438e-05 1.480701e-05 -4.5235474e-05 -10.747672 0 Loop time of 4.52589 on 1 procs for 711 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7472605656 -10.7476719036 -10.7476719036 Force two-norm initial, final = 0.0797994 1.84048e-07 Force max component initial, final = 0.0739788 1.18766e-07 Final line search alpha, max atom move = 0.5 5.93829e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6753 | 3.6753 | 3.6753 | 0.0 | 81.21 Neigh | 0.068503 | 0.068503 | 0.068503 | 0.0 | 1.51 Comm | 0.18944 | 0.18944 | 0.18944 | 0.0 | 4.19 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.023257 | 0.023257 | 0.023257 | 0.0 | 0.51 Other | | 0.5692 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 738921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738921 -10.73892 -10.73892 12.172208 3.9116917 -5.1112967 37.71623 -10.73892 0 739000 -10.739614 -10.739614 0.071445434 0.080161526 0.038291589 0.095883187 -10.739614 0 739100 -10.739622 -10.739622 0.021246697 0.017242687 0.013684121 0.032813283 -10.739622 0 739200 -10.739622 -10.739622 0.00018808428 -0.0018482886 -0.0017025421 0.0041150835 -10.739622 0 739300 -10.739622 -10.739622 0.00091279513 0.00018105915 -5.4971315e-05 0.0026122976 -10.739622 0 739400 -10.739622 -10.739622 7.6816306e-05 3.0722277e-05 -1.0646247e-05 0.00021037289 -10.739622 0 739500 -10.739622 -10.739622 1.9752393e-06 1.9288279e-06 2.5188489e-06 1.4780413e-06 -10.739622 0 739600 -10.739622 -10.739622 2.7786531e-07 9.4711753e-07 6.937809e-07 -8.0730251e-07 -10.739622 0 Loop time of 4.33594 on 1 procs for 679 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 = -10.7389195162 -10.7396219269 -10.7396219269 Force two-norm initial, final = 0.102978 3.82297e-09 Force max component initial, final = 0.099067 2.48898e-09 Final line search alpha, max atom move = 1 2.48898e-09 Iterations, force evaluations = 679 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4694 | 3.4694 | 3.4694 | 0.0 | 80.01 Neigh | 0.074657 | 0.074657 | 0.074657 | 0.0 | 1.72 Comm | 0.14445 | 0.14445 | 0.14445 | 0.0 | 3.33 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0013411 | 0.0013411 | 0.0013411 | 0.0 | 0.03 Other | | 0.646 | | | 14.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739600 -10.729753 -10.729753 13.830802 1.411785 -3.6397437 43.720363 -10.729753 0 739700 -10.730656 -10.730656 0.2471196 -0.5307695 -0.3103495 1.5824778 -10.730656 0 739800 -10.730661 -10.730661 -0.066417537 0.085706088 -0.26974857 -0.015210127 -10.730661 0 739900 -10.730662 -10.730662 0.016036566 0.17260657 0.1197879 -0.24428477 -10.730662 0 740000 -10.730662 -10.730662 0.069121536 0.12001798 0.14286455 -0.055517927 -10.730662 0 740100 -10.730662 -10.730662 -0.0048468995 0.0028824614 -0.0044395299 -0.01298363 -10.730662 0 740200 -10.730662 -10.730662 -0.0016471773 0.0035633559 0.00075338463 -0.0092582724 -10.730662 0 740300 -10.730662 -10.730662 0.00015178665 -0.0010877993 0.0015519346 -8.775367e-06 -10.730662 0 740306 -10.730662 -10.730662 -3.3908082e-07 1.6663339e-05 -1.1596082e-05 -6.0844993e-06 -10.730662 0 Loop time of 4.54832 on 1 procs for 706 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7297527259 -10.730661978 -10.730661978 Force two-norm initial, final = 0.11816 6.29747e-07 Force max component initial, final = 0.114887 1.67581e-07 Final line search alpha, max atom move = 0.5 8.37904e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.996 | 3.996 | 3.996 | 0.0 | 87.86 Neigh | 0.071518 | 0.071518 | 0.071518 | 0.0 | 1.57 Comm | 0.14525 | 0.14525 | 0.14525 | 0.0 | 3.19 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.0013762 | 0.0013762 | 0.0013762 | 0.0 | 0.03 Other | | 0.3339 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 740306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740306 -10.720586 -10.720586 14.5948 -0.33707997 -2.0368644 46.158343 -10.720586 0 740400 -10.721569 -10.721569 0.53946026 0.95471994 0.71490623 -0.051245403 -10.721569 0 740500 -10.721574 -10.721574 0.29824389 0.54285284 0.27272903 0.079149808 -10.721574 0 740600 -10.721574 -10.721574 0.0059963111 0.0074582198 0.014803824 -0.0042731099 -10.721574 0 740700 -10.721574 -10.721574 0.0006501508 -0.0018218216 -0.0006847333 0.0044570073 -10.721574 0 740800 -10.721574 -10.721574 0.00022856581 -0.00029895011 1.530429e-06 0.0009831171 -10.721574 0 740900 -10.721574 -10.721574 0.00036298834 -0.00034060558 8.8724268e-05 0.0013408463 -10.721574 0 741000 -10.721574 -10.721574 4.9779986e-05 -2.7594429e-05 2.6016362e-05 0.00015091802 -10.721574 0 741060 -10.721574 -10.721574 1.4353531e-06 2.2708194e-05 -1.8160557e-05 -2.4157769e-07 -10.721574 0 Loop time of 4.86182 on 1 procs for 754 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7205856407 -10.7215744028 -10.7215744028 Force two-norm initial, final = 0.124364 7.75376e-08 Force max component initial, final = 0.121355 5.97438e-08 Final line search alpha, max atom move = 1 5.97438e-08 Iterations, force evaluations = 754 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1726 | 4.1726 | 4.1726 | 0.0 | 85.82 Neigh | 0.071047 | 0.071047 | 0.071047 | 0.0 | 1.46 Comm | 0.070246 | 0.070246 | 0.070246 | 0.0 | 1.44 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0014992 | 0.0014992 | 0.0014992 | 0.0 | 0.03 Other | | 0.5462 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 741060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741060 -10.711978 -10.711978 14.198539 -1.6926261 -1.1042567 45.3925 -10.711978 0 741100 -10.712873 -10.712873 -0.34828486 0.049424049 -0.1865248 -0.90775384 -10.712873 0 741200 -10.712913 -10.712913 -0.035251021 -0.15918286 -0.2552886 0.3087184 -10.712913 0 741300 -10.712915 -10.712915 -0.55916747 -0.73082018 -0.38294266 -0.56373957 -10.712915 0 741400 -10.712917 -10.712917 -0.13983973 -0.12714997 -0.27579484 -0.016574382 -10.712917 0 741500 -10.712921 -10.712921 -0.027814659 -0.071221779 -0.0011600055 -0.011062192 -10.712921 0 741600 -10.712921 -10.712921 0.0004382925 -0.00038127726 0.00018775191 0.0015084028 -10.712921 0 741700 -10.712921 -10.712921 0.0013419788 0.00139099 0.0013864364 0.00124851 -10.712921 0 741766 -10.712921 -10.712921 -9.9476705e-08 -4.4932873e-07 6.2022355e-07 -4.6932494e-07 -10.712921 0 Loop time of 4.62893 on 1 procs for 706 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7119778984 -10.7129208063 -10.7129208063 Force two-norm initial, final = 0.122276 2.80971e-07 Force max component initial, final = 0.119408 8.27696e-08 Final line search alpha, max atom move = 0.5 4.13848e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0067 | 4.0067 | 4.0067 | 0.0 | 86.56 Neigh | 0.17934 | 0.17934 | 0.17934 | 0.0 | 3.87 Comm | 0.10591 | 0.10591 | 0.10591 | 0.0 | 2.29 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0014386 | 0.0014386 | 0.0014386 | 0.0 | 0.03 Other | | 0.3353 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 741766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741766 -10.704225 -10.704225 13.157923 -2.4733843 -0.49152556 42.438679 -10.704225 0 741800 -10.704978 -10.704978 0.29347425 1.8829475 -0.33860987 -0.6639149 -10.704978 0 741900 -10.705043 -10.705043 0.073490966 -0.69846939 0.15683844 0.76210385 -10.705043 0 742000 -10.705045 -10.705045 -0.033134342 -0.091804488 -0.031602057 0.024003519 -10.705045 0 742100 -10.705045 -10.705045 -0.21123296 -0.10132378 -0.1855926 -0.34678249 -10.705045 0 742200 -10.705045 -10.705045 -0.00027346291 -0.0029892401 -0.001533791 0.0037026424 -10.705045 0 742300 -10.705045 -10.705045 0.0054836501 0.0057035748 0.001982103 0.0087652726 -10.705045 0 742400 -10.705045 -10.705045 0.00093821415 0.0027754724 0.0014641841 -0.001425014 -10.705045 0 742455 -10.705045 -10.705045 -0.00044379063 8.2764578e-05 -0.00033134476 -0.0010827917 -10.705045 0 Loop time of 4.46677 on 1 procs for 689 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7042254701 -10.705045277 -10.705045277 Force two-norm initial, final = 0.114388 3.3594e-06 Force max component initial, final = 0.111702 2.84989e-06 Final line search alpha, max atom move = 1 2.84989e-06 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8039 | 3.8039 | 3.8039 | 0.0 | 85.16 Neigh | 0.095368 | 0.095368 | 0.095368 | 0.0 | 2.14 Comm | 0.10514 | 0.10514 | 0.10514 | 0.0 | 2.35 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0013638 | 0.0013638 | 0.0013638 | 0.0 | 0.03 Other | | 0.4608 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 742455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742455 -10.704144 -10.704144 1.3885459 0.28451187 -0.6499301 4.531056 -10.704144 0 742500 -10.704153 -10.704153 -0.11085761 -0.32688221 -0.072103147 0.066412535 -10.704153 0 742600 -10.704154 -10.704154 0.040452387 0.084573372 0.059701653 -0.022917865 -10.704154 0 742700 -10.704154 -10.704154 -0.058949513 -0.041876388 -0.15683663 0.021864483 -10.704154 0 742800 -10.704154 -10.704154 -0.01643054 -0.028171046 0.051195803 -0.072316378 -10.704154 0 742900 -10.704154 -10.704154 -0.002639065 0.010730549 0.0020082333 -0.020655977 -10.704154 0 743000 -10.704154 -10.704154 3.2878622e-05 0.00010791592 5.8647776e-05 -6.7927826e-05 -10.704154 0 743100 -10.704154 -10.704154 1.0470733e-05 3.0391877e-05 2.6386423e-05 -2.5366101e-05 -10.704154 0 743161 -10.704154 -10.704154 -3.9856596e-09 -5.4922143e-09 1.1924226e-09 -7.6571872e-09 -10.704154 0 Loop time of 4.44232 on 1 procs for 706 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7041438433 -10.7041541886 -10.7041541886 Force two-norm initial, final = 0.0123363 1.06706e-09 Force max component initial, final = 0.0119328 2.39448e-10 Final line search alpha, max atom move = 0.5 1.19724e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.722 | 3.722 | 3.722 | 0.0 | 83.79 Neigh | 0.0021081 | 0.0021081 | 0.0021081 | 0.0 | 0.05 Comm | 0.15935 | 0.15935 | 0.15935 | 0.0 | 3.59 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.021727 | 0.021727 | 0.021727 | 0.0 | 0.49 Other | | 0.5369 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743161 -10.696564 -10.696564 11.580925 -3.2630139 -0.22582329 38.231613 -10.696564 0 743200 -10.697187 -10.697187 -0.8104697 -2.6497728 0.0064016154 0.21196209 -10.697187 0 743300 -10.697224 -10.697224 0.18856205 0.55673058 -0.84709475 0.85605031 -10.697224 0 743400 -10.69723 -10.69723 -0.15454009 0.050816937 -0.47961797 -0.034819241 -10.69723 0 743500 -10.697231 -10.697231 -0.33313337 -0.52866273 -0.26901799 -0.20171938 -10.697231 0 743600 -10.697232 -10.697232 0.032250593 0.061761887 0.0096064969 0.025383396 -10.697232 0 743700 -10.697232 -10.697232 0.03066071 0.086881952 -0.05385103 0.058951209 -10.697232 0 743800 -10.697232 -10.697232 0.034252523 0.067894341 0.024067015 0.010796214 -10.697232 0 743900 -10.697232 -10.697232 0.014904519 -0.00093907009 0.004932046 0.040720582 -10.697232 0 744000 -10.697232 -10.697232 -0.00062571088 -0.0011019054 -0.00095152697 0.00017629976 -10.697232 0 744100 -10.697232 -10.697232 -8.1016938e-05 -6.0258413e-05 -5.8769087e-05 -0.00012402331 -10.697232 0 744200 -10.697232 -10.697232 1.8805429e-06 1.1273478e-05 9.2995843e-06 -1.4931434e-05 -10.697232 0 744218 -10.697232 -10.697232 -1.2625726e-09 -1.502183e-07 1.5839605e-07 -1.1965469e-08 -10.697232 0 Loop time of 6.80751 on 1 procs for 1057 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6965643942 -10.6972321838 -10.6972321838 Force two-norm initial, final = 0.103226 5.31665e-09 Force max component initial, final = 0.100692 1.04505e-09 Final line search alpha, max atom move = 0.5 5.22523e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5357 | 5.5357 | 5.5357 | 0.0 | 81.32 Neigh | 0.074969 | 0.074969 | 0.074969 | 0.0 | 1.10 Comm | 0.28347 | 0.28347 | 0.28347 | 0.0 | 4.16 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.01 Modify | 0.002573 | 0.002573 | 0.002573 | 0.0 | 0.04 Other | | 0.9104 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 744218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744218 -10.690862 -10.690862 10.314422 -2.5956441 0.021951314 33.516959 -10.690862 0 744300 -10.691368 -10.691368 -0.33012262 -1.8261849 -0.19709537 1.0329124 -10.691368 0 744400 -10.691372 -10.691372 0.2785167 0.088819356 0.53260986 0.21412088 -10.691372 0 744500 -10.691373 -10.691373 -0.091291831 0.058591677 0.11528752 -0.44775469 -10.691373 0 744600 -10.691375 -10.691375 -0.18157742 -0.14542527 0.086310665 -0.48561766 -10.691375 0 744700 -10.691375 -10.691375 -0.0073881634 -0.013483535 -0.0087096171 2.8662199e-05 -10.691375 0 744800 -10.691375 -10.691375 0.00062187999 -0.00030800327 0.00062596516 0.0015476781 -10.691375 0 744845 -10.691375 -10.691375 0.00011416953 -0.00011612708 9.5160062e-05 0.0003634756 -10.691375 0 Loop time of 4.08254 on 1 procs for 627 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6908615654 -10.6913748856 -10.6913748856 Force two-norm initial, final = 0.0904082 1.13974e-06 Force max component initial, final = 0.088321 9.57803e-07 Final line search alpha, max atom move = 1 9.57803e-07 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4473 | 3.4473 | 3.4473 | 0.0 | 84.44 Neigh | 0.066005 | 0.066005 | 0.066005 | 0.0 | 1.62 Comm | 0.12688 | 0.12688 | 0.12688 | 0.0 | 3.11 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0024886 | 0.0024886 | 0.0024886 | 0.0 | 0.06 Other | | 0.4397 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 744845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744845 -10.686205 -10.686205 8.380567 -2.595952 0.13196664 27.605686 -10.686205 0 744900 -10.686552 -10.686552 -0.24916618 0.091393808 -0.65127869 -0.18761366 -10.686552 0 745000 -10.686562 -10.686562 -0.042845481 -0.066722693 -0.034856438 -0.026957314 -10.686562 0 745100 -10.686562 -10.686562 -0.0041908771 0.0061759416 0.029647172 -0.048395745 -10.686562 0 745200 -10.686562 -10.686562 0.029155738 0.027216095 0.030744186 0.029506933 -10.686562 0 745300 -10.686562 -10.686562 -0.00059320522 0.010043542 -0.0082607311 -0.0035624266 -10.686562 0 745400 -10.686562 -10.686562 0.0042646957 0.0028805122 0.002663352 0.0072502228 -10.686562 0 745500 -10.686562 -10.686562 -0.0040317584 -0.0069016312 -0.0045899087 -0.00060373527 -10.686562 0 745600 -10.686562 -10.686562 0.00092675238 0.00018451681 0.0012077128 0.0013880276 -10.686562 0 745700 -10.686562 -10.686562 0.00046379661 0.00083790802 0.00035194576 0.00020153603 -10.686562 0 745800 -10.686562 -10.686562 0.00011515559 0.00011275027 0.00019953255 3.318396e-05 -10.686562 0 745900 -10.686562 -10.686562 -2.0452014e-06 -8.4933212e-05 -3.7126303e-05 0.00011592391 -10.686562 0 745947 -10.686562 -10.686562 1.9596521e-05 2.145531e-05 2.8375714e-05 8.9585395e-06 -10.686562 0 Loop time of 7.00631 on 1 procs for 1102 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 = -10.6862049443 -10.6865620323 -10.6865620323 Force two-norm initial, final = 0.0746001 1.04616e-07 Force max component initial, final = 0.0727794 7.48364e-08 Final line search alpha, max atom move = 1 7.48364e-08 Iterations, force evaluations = 1102 2199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9357 | 5.9357 | 5.9357 | 0.0 | 84.72 Neigh | 0.11179 | 0.11179 | 0.11179 | 0.0 | 1.60 Comm | 0.25782 | 0.25782 | 0.25782 | 0.0 | 3.68 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.01 Modify | 0.022542 | 0.022542 | 0.022542 | 0.0 | 0.32 Other | | 0.678 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745947 -10.682506 -10.682506 6.4961546 -2.4178385 0.15250147 21.753801 -10.682506 0 746000 -10.682728 -10.682728 -0.070633403 0.22671391 0.15533998 -0.59395409 -10.682728 0 746100 -10.682734 -10.682734 0.054113142 0.081542227 0.018607501 0.062189697 -10.682734 0 746200 -10.682734 -10.682734 -0.03960569 0.060692856 -0.077413893 -0.10209603 -10.682734 0 746300 -10.682734 -10.682734 -0.09838539 0.17742897 -0.025695441 -0.4468897 -10.682734 0 746400 -10.682734 -10.682734 -0.0012951762 -0.00442893 -0.003850927 0.0043943283 -10.682734 0 746500 -10.682734 -10.682734 -0.00078558018 0.0004965511 -0.0030525276 0.00019923596 -10.682734 0 746600 -10.682734 -10.682734 -0.00058806038 0.00028103405 -0.00097817154 -0.0010670436 -10.682734 0 746664 -10.682734 -10.682734 -1.2994476e-07 5.0375613e-06 3.632909e-08 -5.4637247e-06 -10.682734 0 Loop time of 4.55679 on 1 procs for 717 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6825059364 -10.6827341757 -10.6827341757 Force two-norm initial, final = 0.0589215 1.93627e-07 Force max component initial, final = 0.0573752 4.40888e-08 Final line search alpha, max atom move = 0.5 2.20444e-08 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8924 | 3.8924 | 3.8924 | 0.0 | 85.42 Neigh | 0.055752 | 0.055752 | 0.055752 | 0.0 | 1.22 Comm | 0.19924 | 0.19924 | 0.19924 | 0.0 | 4.37 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0014248 | 0.0014248 | 0.0014248 | 0.0 | 0.03 Other | | 0.4077 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746664 -10.679696 -10.679696 4.8922255 -1.9556193 0.15864484 16.473651 -10.679696 0 746700 -10.67982 -10.67982 -0.059760791 -0.14435179 0.32141847 -0.35634905 -10.67982 0 746800 -10.679829 -10.679829 -0.17079981 -0.29960883 0.1628515 -0.37564211 -10.679829 0 746900 -10.67983 -10.67983 0.0043970367 0.0025295955 0.064420858 -0.053759344 -10.67983 0 747000 -10.67983 -10.67983 0.023929873 0.032904904 0.051629408 -0.012744694 -10.67983 0 747100 -10.67983 -10.67983 -0.008833309 -0.009723942 -0.0065649363 -0.010211049 -10.67983 0 747200 -10.67983 -10.67983 -0.00082804038 -0.0020485841 -0.00063321613 0.00019767909 -10.67983 0 747228 -10.67983 -10.67983 -1.6565603e-05 -7.644222e-05 0.00063908816 -0.00061234275 -10.67983 0 Loop time of 3.66577 on 1 procs for 564 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6796962279 -10.6798296272 -10.6798296272 Force two-norm initial, final = 0.0446679 2.65861e-06 Force max component initial, final = 0.0434631 1.6865e-06 Final line search alpha, max atom move = 1 1.6865e-06 Iterations, force evaluations = 564 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0859 | 3.0859 | 3.0859 | 0.0 | 84.18 Neigh | 0.024139 | 0.024139 | 0.024139 | 0.0 | 0.66 Comm | 0.17301 | 0.17301 | 0.17301 | 0.0 | 4.72 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.021655 | 0.021655 | 0.021655 | 0.0 | 0.59 Other | | 0.3609 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 747228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747228 -10.677737 -10.677737 3.6532083 -1.0546701 0.20942934 11.804866 -10.677737 0 747300 -10.677804 -10.677804 -0.084791982 -0.16029786 -0.11855219 0.024474104 -10.677804 0 747400 -10.677805 -10.677805 -0.00011270181 -0.024704968 -0.00066522263 0.025032085 -10.677805 0 747500 -10.677805 -10.677805 -0.005001595 -0.018351877 -0.011266075 0.014613167 -10.677805 0 747600 -10.677805 -10.677805 -0.00036101675 0.022079425 0.01313274 -0.036295215 -10.677805 0 747700 -10.677805 -10.677805 0.00039969634 0.0014649883 0.00074679372 -0.001012693 -10.677805 0 747800 -10.677805 -10.677805 -0.00078754254 -0.00089727283 -0.0013504347 -0.00011492009 -10.677805 0 747900 -10.677805 -10.677805 0.00026351816 0.00029164546 0.0003685225 0.00013038651 -10.677805 0 747930 -10.677805 -10.677805 -7.7015917e-05 -0.00014027788 -1.4062673e-05 -7.6707204e-05 -10.677805 0 Loop time of 4.43524 on 1 procs for 702 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 = -10.6777365851 -10.6778051117 -10.6778051117 Force two-norm initial, final = 0.0319031 5.18356e-07 Force max component initial, final = 0.0311531 3.70268e-07 Final line search alpha, max atom move = 1 3.70268e-07 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8501 | 3.8501 | 3.8501 | 0.0 | 86.81 Neigh | 0.020668 | 0.020668 | 0.020668 | 0.0 | 0.47 Comm | 0.088273 | 0.088273 | 0.088273 | 0.0 | 1.99 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0013747 | 0.0013747 | 0.0013747 | 0.0 | 0.03 Other | | 0.4746 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747930 -10.67661 -10.67661 2.1488452 -0.54508716 0.16049419 6.8311287 -10.67661 0 748000 -10.676632 -10.676632 0.13937844 -0.10276836 0.23653533 0.28436835 -10.676632 0 748100 -10.676633 -10.676633 0.13249153 -0.020782077 0.10868983 0.30956683 -10.676633 0 748200 -10.676634 -10.676634 0.043331585 0.0097950503 0.02599408 0.094205626 -10.676634 0 748300 -10.676634 -10.676634 0.0030727053 0.0024556444 0.0038418237 0.0029206479 -10.676634 0 748400 -10.676634 -10.676634 0.0097998639 0.020924021 0.0028948163 0.0055807544 -10.676634 0 748500 -10.676634 -10.676634 0.0019766135 0.0043652903 0.00021166677 0.0013528836 -10.676634 0 748600 -10.676634 -10.676634 0.00014183716 -2.6341368e-06 0.00025164978 0.00017649584 -10.676634 0 748657 -10.676634 -10.676634 -7.1236902e-07 -1.3276888e-05 -9.2707255e-06 2.0410506e-05 -10.676634 0 Loop time of 4.59954 on 1 procs for 727 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6766096444 -10.6766336375 -10.6766336375 Force two-norm initial, final = 0.0184604 1.82516e-07 Force max component initial, final = 0.0180308 5.38742e-08 Final line search alpha, max atom move = 0.5 2.69371e-08 Iterations, force evaluations = 727 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8048 | 3.8048 | 3.8048 | 0.0 | 82.72 Neigh | 0.022561 | 0.022561 | 0.022561 | 0.0 | 0.49 Comm | 0.12114 | 0.12114 | 0.12114 | 0.0 | 2.63 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.058604 | 0.058604 | 0.058604 | 0.0 | 1.27 Other | | 0.5922 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 Neighbor list builds = 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 : 748657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748657 -10.676287 -10.676287 0.59646192 -0.20500581 0.042778178 1.9516134 -10.676287 0 748700 -10.676289 -10.676289 -0.10549068 -0.13485136 -0.056412017 -0.12520867 -10.676289 0 748800 -10.676289 -10.676289 0.063162538 0.091286651 0.015692531 0.082508432 -10.676289 0 748900 -10.676289 -10.676289 -0.015229157 -0.016745804 0.0056016051 -0.034543272 -10.676289 0 749000 -10.676289 -10.676289 0.023373191 0.0099878395 0.0017543197 0.058377415 -10.676289 0 749100 -10.676289 -10.676289 -0.003147532 -0.0042662158 -0.0017317284 -0.0034446518 -10.676289 0 749200 -10.676289 -10.676289 5.619931e-05 -0.0001444156 7.6848167e-05 0.00023616536 -10.676289 0 749300 -10.676289 -10.676289 2.8165243e-06 4.4688112e-06 6.0114002e-06 -2.0306383e-06 -10.676289 0 749400 -10.676289 -10.676289 -1.0161927e-07 -1.1083922e-07 -1.5064194e-07 -4.3376634e-08 -10.676289 0 749420 -10.676289 -10.676289 1.2772897e-08 -8.3559629e-09 1.7672685e-07 -1.300522e-07 -10.676289 0 Loop time of 4.84017 on 1 procs for 763 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 = -10.6762866189 -10.6762894179 -10.6762894179 Force two-norm initial, final = 0.00532793 5.8425e-10 Force max component initial, final = 0.00515187 4.66537e-10 Final line search alpha, max atom move = 1 4.66537e-10 Iterations, force evaluations = 763 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2676 | 4.2676 | 4.2676 | 0.0 | 88.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12964 | 0.12964 | 0.12964 | 0.0 | 2.68 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0015125 | 0.0015125 | 0.0015125 | 0.0 | 0.03 Other | | 0.4412 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749420 -10.676778 -10.676778 -0.84293624 0.25557291 -0.02170893 -2.7626727 -10.676778 0 749500 -10.676783 -10.676783 0.077888713 0.08529935 0.091307565 0.057059225 -10.676783 0 749600 -10.676783 -10.676783 -0.0037617414 0.038649373 0.048252338 -0.098186935 -10.676783 0 749700 -10.676783 -10.676783 -0.0016341094 -0.0019720244 -0.0018702371 -0.0010600668 -10.676783 0 749800 -10.676783 -10.676783 0.00111823 0.0008548358 0.0013140543 0.0011857998 -10.676783 0 749819 -10.676783 -10.676783 -0.00038573377 -0.00037095239 -0.00059837273 -0.0001878762 -10.676783 0 Loop time of 2.52821 on 1 procs for 399 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6767779576 -10.6767827294 -10.6767827294 Force two-norm initial, final = 0.00749712 1.94472e-06 Force max component initial, final = 0.00729314 1.57957e-06 Final line search alpha, max atom move = 1 1.57957e-06 Iterations, force evaluations = 399 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2086 | 2.2086 | 2.2086 | 0.0 | 87.36 Neigh | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.04 Comm | 0.0315 | 0.0315 | 0.0315 | 0.0 | 1.25 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.03 Other | | 0.2861 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 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 : 749819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749819 -10.678075 -10.678075 -2.434185 0.38709866 -0.20680352 -7.4828502 -10.678075 0 749900 -10.678104 -10.678104 -0.0069272886 0.17856593 0.020758333 -0.22010613 -10.678104 0 750000 -10.678105 -10.678105 -0.15822005 -0.069810278 -0.2310522 -0.17379766 -10.678105 0 750100 -10.678105 -10.678105 -0.056597325 -0.068061954 -0.037559392 -0.064170628 -10.678105 0 750200 -10.678105 -10.678105 -0.056297453 -0.063959443 -0.029498793 -0.075434124 -10.678105 0 750300 -10.678105 -10.678105 -0.019047253 -0.014315409 -0.026418893 -0.016407458 -10.678105 0 750400 -10.678105 -10.678105 -0.015112419 -0.02812501 -0.016366717 -0.00084552899 -10.678105 0 750500 -10.678105 -10.678105 -0.0055662112 -0.01635002 -0.010701974 0.01035336 -10.678105 0 750600 -10.678105 -10.678105 -7.7384638e-05 0.00053872266 0.0010623591 -0.0018332356 -10.678105 0 750700 -10.678105 -10.678105 -0.0015512968 -0.00095153252 -0.00031419008 -0.0033881677 -10.678105 0 750800 -10.678105 -10.678105 -0.0022682421 -0.0016910825 -0.0014865501 -0.0036270936 -10.678105 0 750900 -10.678105 -10.678105 1.0687564e-06 -5.7989651e-05 0.00011220749 -5.1011569e-05 -10.678105 0 750906 -10.678105 -10.678105 6.819932e-06 -2.7875111e-06 7.9513556e-06 1.5295952e-05 -10.678105 0 Loop time of 6.89667 on 1 procs for 1087 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6780754975 -10.6781053282 -10.6781053282 Force two-norm initial, final = 0.0201825 5.12506e-07 Force max component initial, final = 0.019753 1.0544e-07 Final line search alpha, max atom move = 0.5 5.27199e-08 Iterations, force evaluations = 1087 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8676 | 5.8676 | 5.8676 | 0.0 | 85.08 Neigh | 0.0022719 | 0.0022719 | 0.0022719 | 0.0 | 0.03 Comm | 0.27759 | 0.27759 | 0.27759 | 0.0 | 4.02 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.01 Modify | 0.0022259 | 0.0022259 | 0.0022259 | 0.0 | 0.03 Other | | 0.7466 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 Neighbor list builds = 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 : 750906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750906 -10.680211 -10.680211 -3.6164453 1.1767183 -0.1125276 -11.913527 -10.680211 0 751000 -10.680285 -10.680285 -0.0043976048 -0.10281512 0.046490334 0.043131972 -10.680285 0 751100 -10.680286 -10.680286 -0.024428689 -0.015299787 -0.086217602 0.028231324 -10.680286 0 751200 -10.680286 -10.680286 0.002031656 0.0071735267 -0.020628934 0.019550376 -10.680286 0 751300 -10.680286 -10.680286 0.010709582 -0.020536548 0.019735483 0.03292981 -10.680286 0 751400 -10.680286 -10.680286 0.0002514523 -0.00014087191 -0.00013673642 0.0010319652 -10.680286 0 751499 -10.680286 -10.680286 -6.4342972e-06 -1.3158596e-05 -1.0982847e-05 4.8385506e-06 -10.680286 0 Loop time of 3.7269 on 1 procs for 593 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6802105768 -10.6802859236 -10.6802859236 Force two-norm initial, final = 0.0322197 5.66924e-08 Force max component initial, final = 0.0314448 3.47237e-08 Final line search alpha, max atom move = 0.5 1.73619e-08 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0378 | 3.0378 | 3.0378 | 0.0 | 81.51 Neigh | 0.042746 | 0.042746 | 0.042746 | 0.0 | 1.15 Comm | 0.14634 | 0.14634 | 0.14634 | 0.0 | 3.93 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.03 Other | | 0.4986 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 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 : 751499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751499 -10.683204 -10.683204 -4.9750386 1.593393 -0.12905415 -16.389455 -10.683204 0 751500 -10.683211 -10.683211 2.2874126 3.682515 3.0037067 0.17601613 -10.683211 0 751600 -10.683348 -10.683348 0.042516483 -0.080673486 0.039161651 0.16906128 -10.683348 0 751700 -10.683348 -10.683348 0.020528465 0.017908773 0.003930705 0.039745916 -10.683348 0 751800 -10.683348 -10.683348 -0.0018468879 -0.020444383 -0.020441014 0.035344734 -10.683348 0 751900 -10.683348 -10.683348 -0.0055129259 -0.011859079 -0.00013294875 -0.00454675 -10.683348 0 752000 -10.683348 -10.683348 -0.0015759205 0.0055182859 -0.0085483442 -0.0016977033 -10.683348 0 752100 -10.683348 -10.683348 0.0050058508 0.0025193923 0.0057204005 0.0067777595 -10.683348 0 752200 -10.683348 -10.683348 9.602851e-05 0.001336852 0.00023524575 -0.0012840122 -10.683348 0 752300 -10.683348 -10.683348 1.6679071e-05 2.6027106e-06 -2.7303386e-06 5.0164841e-05 -10.683348 0 752319 -10.683348 -10.683348 1.1551905e-05 1.7040291e-05 1.9271581e-05 -1.6561565e-06 -10.683348 0 Loop time of 5.25822 on 1 procs for 820 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6832043396 -10.6833483524 -10.6833483524 Force two-norm initial, final = 0.0443123 8.16281e-08 Force max component initial, final = 0.0432501 5.08435e-08 Final line search alpha, max atom move = 1 5.08435e-08 Iterations, force evaluations = 820 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4856 | 4.4856 | 4.4856 | 0.0 | 85.31 Neigh | 0.027345 | 0.027345 | 0.027345 | 0.0 | 0.52 Comm | 0.22884 | 0.22884 | 0.22884 | 0.0 | 4.35 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.01 Modify | 0.0016711 | 0.0016711 | 0.0016711 | 0.0 | 0.03 Other | | 0.5144 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752319 -10.687104 -10.687104 -6.1281334 2.0161522 0.015504786 -20.416057 -10.687104 0 752400 -10.687336 -10.687336 0.091765427 -0.13254707 -0.10447751 0.51232086 -10.687336 0 752500 -10.687337 -10.687337 -0.042395284 -0.044002958 -0.10655088 0.02336799 -10.687337 0 752600 -10.687338 -10.687338 -0.049186404 -0.0083792894 -0.066251724 -0.072928198 -10.687338 0 752700 -10.687338 -10.687338 0.048392694 0.030757152 0.023131107 0.091289823 -10.687338 0 752800 -10.687338 -10.687338 0.00054943127 -0.0080334622 0.00066762662 0.0090141294 -10.687338 0 752900 -10.687338 -10.687338 -0.0036669898 -0.0076798149 0.003488643 -0.0068097974 -10.687338 0 753000 -10.687338 -10.687338 -0.00072416939 -0.0018199275 0.0012599917 -0.0016125723 -10.687338 0 753100 -10.687338 -10.687338 -0.00019222316 2.3222525e-05 -0.00029795904 -0.00030193297 -10.687338 0 753200 -10.687338 -10.687338 7.1013013e-07 0.00019748524 -8.1382402e-05 -0.00011397245 -10.687338 0 753300 -10.687338 -10.687338 1.3132463e-05 2.3590654e-05 8.2252672e-06 7.5814688e-06 -10.687338 0 753399 -10.687338 -10.687338 -2.1809733e-06 -1.1374309e-06 3.9241461e-07 -5.7979036e-06 -10.687338 0 Loop time of 6.83866 on 1 procs for 1080 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6871041386 -10.6873376771 -10.6873376771 Force two-norm initial, final = 0.0552311 2.40543e-08 Force max component initial, final = 0.0538611 1.52957e-08 Final line search alpha, max atom move = 0.5 7.64787e-09 Iterations, force evaluations = 1080 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9259 | 5.9259 | 5.9259 | 0.0 | 86.65 Neigh | 0.025815 | 0.025815 | 0.025815 | 0.0 | 0.38 Comm | 0.20077 | 0.20077 | 0.20077 | 0.0 | 2.94 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0021429 | 0.0021429 | 0.0021429 | 0.0 | 0.03 Other | | 0.6837 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 753399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753399 -10.691959 -10.691959 -7.4735521 2.2700779 0.056641601 -24.747376 -10.691959 0 753400 -10.691973 -10.691973 3.5181215 5.5401953 4.6315649 0.38260433 -10.691973 0 753500 -10.692302 -10.692302 -0.20514181 -0.31404989 0.025062971 -0.3264385 -10.692302 0 753600 -10.692304 -10.692304 0.051547478 0.014487905 0.10077578 0.039378746 -10.692304 0 753700 -10.692304 -10.692304 -0.043824955 0.041446638 -0.08524238 -0.087679123 -10.692304 0 753800 -10.692304 -10.692304 0.045701412 0.055141037 0.03830436 0.04365884 -10.692304 0 753900 -10.692304 -10.692304 -0.0011107985 -0.00054830873 0.0045114076 -0.0072954943 -10.692304 0 754000 -10.692304 -10.692304 0.003752227 0.007459453 0.0016396426 0.0021575856 -10.692304 0 754100 -10.692304 -10.692304 0.0030895624 0.0028728803 0.0019286655 0.0044671414 -10.692304 0 754200 -10.692304 -10.692304 3.2228933e-05 -0.00064795207 0.00020511518 0.00053952369 -10.692304 0 754300 -10.692304 -10.692304 7.4892628e-06 2.6339696e-05 -2.2186831e-05 1.8314924e-05 -10.692304 0 754365 -10.692304 -10.692304 -1.9654025e-05 -1.3475964e-05 -2.1871494e-05 -2.3614616e-05 -10.692304 0 Loop time of 6.1719 on 1 procs for 966 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6919587555 -10.6923037904 -10.6923037904 Force two-norm initial, final = 0.0668965 9.2116e-08 Force max component initial, final = 0.0652653 6.22774e-08 Final line search alpha, max atom move = 1 6.22774e-08 Iterations, force evaluations = 966 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1155 | 5.1155 | 5.1155 | 0.0 | 82.88 Neigh | 0.071923 | 0.071923 | 0.071923 | 0.0 | 1.17 Comm | 0.17129 | 0.17129 | 0.17129 | 0.0 | 2.78 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.01 Modify | 0.0019026 | 0.0019026 | 0.0019026 | 0.0 | 0.03 Other | | 0.811 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754365 -10.697829 -10.697829 -8.5083519 2.7118975 0.28603562 -28.522989 -10.697829 0 754400 -10.698274 -10.698274 -0.11817925 -0.0051410238 0.015366355 -0.36476308 -10.698274 0 754500 -10.698302 -10.698302 0.15606139 0.62460644 -0.067792595 -0.088629685 -10.698302 0 754600 -10.698303 -10.698303 0.031963667 -0.026547261 0.12266204 -0.00022377627 -10.698303 0 754700 -10.698303 -10.698303 -0.0031824441 0.00055211864 -0.0061769953 -0.0039224556 -10.698303 0 754800 -10.698303 -10.698303 -0.0020803415 0.00025950106 -0.0032615519 -0.0032389737 -10.698303 0 754900 -10.698303 -10.698303 4.3607391e-05 0.00017049537 2.3696858e-05 -6.3370058e-05 -10.698303 0 754983 -10.698303 -10.698303 2.3097479e-05 3.9216497e-05 8.1854113e-06 2.189053e-05 -10.698303 0 Loop time of 4.04924 on 1 procs for 618 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 = -10.6978285714 -10.6983026044 -10.6983026044 Force two-norm initial, final = 0.0771505 1.38536e-07 Force max component initial, final = 0.0751908 1.03324e-07 Final line search alpha, max atom move = 1 1.03324e-07 Iterations, force evaluations = 618 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4432 | 3.4432 | 3.4432 | 0.0 | 85.03 Neigh | 0.053158 | 0.053158 | 0.053158 | 0.0 | 1.31 Comm | 0.20395 | 0.20395 | 0.20395 | 0.0 | 5.04 Output | 0.020913 | 0.020913 | 0.020913 | 0.0 | 0.52 Modify | 0.0013282 | 0.0013282 | 0.0013282 | 0.0 | 0.03 Other | | 0.3266 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 754983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754983 -10.704732 -10.704732 -9.877064 2.7463368 0.33297264 -32.710501 -10.704732 0 755000 -10.705246 -10.705246 1.3698141 2.1726211 0.073432487 1.8633886 -10.705246 0 755100 -10.705349 -10.705349 0.0075987934 -0.029932786 0.098822354 -0.046093188 -10.705349 0 755200 -10.70535 -10.70535 -0.00043855092 0.013103666 0.035104694 -0.049524012 -10.70535 0 755300 -10.70535 -10.70535 -0.073519036 -0.04684084 -0.086983782 -0.086732484 -10.70535 0 755400 -10.70535 -10.70535 -0.000333586 -0.00067427546 -0.0012510131 0.00092453052 -10.70535 0 755500 -10.70535 -10.70535 -3.5578326e-05 -4.4489089e-06 -9.6804724e-05 -5.4813465e-06 -10.70535 0 755600 -10.70535 -10.70535 -6.6126186e-06 -9.9198695e-06 4.2834448e-06 -1.4201431e-05 -10.70535 0 755681 -10.70535 -10.70535 1.4844759e-06 1.3546034e-06 6.5538627e-07 2.4434379e-06 -10.70535 0 Loop time of 4.5738 on 1 procs for 698 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7047319908 -10.7053499963 -10.7053499963 Force two-norm initial, final = 0.0883514 7.59251e-09 Force max component initial, final = 0.0861885 6.43833e-09 Final line search alpha, max atom move = 1 6.43833e-09 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8102 | 3.8102 | 3.8102 | 0.0 | 83.30 Neigh | 0.090961 | 0.090961 | 0.090961 | 0.0 | 1.99 Comm | 0.14136 | 0.14136 | 0.14136 | 0.0 | 3.09 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.038174 | 0.038174 | 0.038174 | 0.0 | 0.83 Other | | 0.4929 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 23 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755681 -10.712621 -10.712621 -11.175886 1.8839757 0.65972423 -36.071358 -10.712621 0 755700 -10.713264 -10.713264 -2.194332 -11.894167 6.3917587 -1.0805879 -10.713264 0 755800 -10.713369 -10.713369 0.488729 1.2923168 -0.063133389 0.23700357 -10.713369 0 755900 -10.713375 -10.713375 -0.35488789 -0.41121199 -0.49503115 -0.15842052 -10.713375 0 756000 -10.713378 -10.713378 -0.27530016 -0.52805201 -0.15137271 -0.14647575 -10.713378 0 756100 -10.713381 -10.713381 0.0028359313 0.0016035769 -0.024498338 0.031402554 -10.713381 0 756200 -10.713381 -10.713381 -0.0097972473 -0.0065731758 0.014202077 -0.037020643 -10.713381 0 756300 -10.713381 -10.713381 -0.0081870769 0.007104388 -0.026658068 -0.005007551 -10.713381 0 756400 -10.713381 -10.713381 -0.0029053584 -0.0080710585 0.0017661048 -0.0024111214 -10.713381 0 756500 -10.713381 -10.713381 -9.6431702e-05 0.00040234249 -0.00046394522 -0.00022769238 -10.713381 0 756593 -10.713381 -10.713381 3.5249458e-07 9.405119e-07 3.0025116e-07 -1.8327933e-07 -10.713381 0 Loop time of 5.93059 on 1 procs for 912 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7126208251 -10.7133807159 -10.7133807159 Force two-norm initial, final = 0.0972377 3.08877e-09 Force max component initial, final = 0.0949935 2.47514e-09 Final line search alpha, max atom move = 1 2.47514e-09 Iterations, force evaluations = 912 1821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9384 | 4.9384 | 4.9384 | 0.0 | 83.27 Neigh | 0.17756 | 0.17756 | 0.17756 | 0.0 | 2.99 Comm | 0.13516 | 0.13516 | 0.13516 | 0.0 | 2.28 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.001816 | 0.001816 | 0.001816 | 0.0 | 0.03 Other | | 0.6773 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756593 -10.72134 -10.72134 -12.17796 1.0807439 1.0541771 -38.6688 -10.72134 0 756600 -10.72192 -10.72192 -0.33230639 -1.4405051 -1.7435061 2.187092 -10.72192 0 756700 -10.722203 -10.722203 -0.023746215 -0.36103676 0.15546944 0.13432868 -10.722203 0 756800 -10.722208 -10.722208 -0.0840611 0.14215944 -0.24057587 -0.15376687 -10.722208 0 756900 -10.722208 -10.722208 -0.0080562324 -0.04292276 0.058795764 -0.040041701 -10.722208 0 757000 -10.722208 -10.722208 -0.014553036 -0.019318852 -0.02142101 -0.0029192455 -10.722208 0 757100 -10.722208 -10.722208 0.0057734635 -0.002429028 -0.0022773734 0.022026792 -10.722208 0 757200 -10.722208 -10.722208 0.019568854 0.023339149 0.022663987 0.012703427 -10.722208 0 757300 -10.722208 -10.722208 -0.00090205633 -0.0013870723 -0.00045031715 -0.00086877952 -10.722208 0 757400 -10.722208 -10.722208 -3.0607357e-05 -0.00010763251 4.7202911e-05 -3.1392476e-05 -10.722208 0 757500 -10.722208 -10.722208 -6.1807277e-06 -1.0513435e-05 -2.7333071e-06 -5.2954407e-06 -10.722208 0 757600 -10.722208 -10.722208 -2.1405004e-08 -7.2891853e-08 1.8976053e-08 -1.0299212e-08 -10.722208 0 757612 -10.722208 -10.722208 -8.4367067e-10 -3.6782356e-10 -6.0195383e-10 -1.5612346e-09 -10.722208 0 Loop time of 6.64346 on 1 procs for 1019 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7213402873 -10.7222080261 -10.7222080261 Force two-norm initial, final = 0.104135 1.15046e-11 Force max component initial, final = 0.101776 4.10943e-12 Final line search alpha, max atom move = 1 4.10943e-12 Iterations, force evaluations = 1019 2035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6611 | 5.6611 | 5.6611 | 0.0 | 85.21 Neigh | 0.080376 | 0.080376 | 0.080376 | 0.0 | 1.21 Comm | 0.35206 | 0.35206 | 0.35206 | 0.0 | 5.30 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.01 Modify | 0.0020342 | 0.0020342 | 0.0020342 | 0.0 | 0.03 Other | | 0.5475 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 35 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757612 -10.730562 -10.730562 -12.494347 -0.086264992 1.8871751 -39.28395 -10.730562 0 757700 -10.731457 -10.731457 0.28784893 0.40277027 0.52808372 -0.067307192 -10.731457 0 757800 -10.731463 -10.731463 0.26049966 0.20053703 0.30920805 0.2717539 -10.731463 0 757900 -10.731465 -10.731465 0.074476458 -0.14799336 0.15451196 0.21691077 -10.731465 0 758000 -10.731469 -10.731469 -0.0253873 -0.077551743 -0.0022518259 0.0036416685 -10.731469 0 758100 -10.731469 -10.731469 -0.024469418 -0.033520356 -0.019467646 -0.020420252 -10.731469 0 758200 -10.731469 -10.731469 -0.0058979873 0.00058725683 -0.011315942 -0.006965277 -10.731469 0 758300 -10.731469 -10.731469 0.00030108795 0.006049338 -0.0042116343 -0.00093443987 -10.731469 0 758400 -10.731469 -10.731469 9.3883565e-05 -7.1163113e-05 0.00012048067 0.00023233314 -10.731469 0 758438 -10.731469 -10.731469 -2.0157555e-05 0.00013860268 -7.1850362e-05 -0.00012722498 -10.731469 0 Loop time of 5.41215 on 1 procs for 826 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7305620005 -10.731468802 -10.731468802 Force two-norm initial, final = 0.105847 5.45982e-07 Force max component initial, final = 0.103335 3.6433e-07 Final line search alpha, max atom move = 1 3.6433e-07 Iterations, force evaluations = 826 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4975 | 4.4975 | 4.4975 | 0.0 | 83.10 Neigh | 0.055533 | 0.055533 | 0.055533 | 0.0 | 1.03 Comm | 0.22966 | 0.22966 | 0.22966 | 0.0 | 4.24 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.0016601 | 0.0016601 | 0.0016601 | 0.0 | 0.03 Other | | 0.6275 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758438 -10.739748 -10.739748 -12.015009 -1.6580048 3.2272294 -37.614252 -10.739748 0 758500 -10.740555 -10.740555 -0.23478161 0.042461619 -0.21245977 -0.53434667 -10.740555 0 758600 -10.740582 -10.740582 -0.1009039 -0.16089786 0.086106437 -0.22792028 -10.740582 0 758700 -10.740586 -10.740586 0.09515616 0.18835401 0.1310632 -0.033948733 -10.740586 0 758800 -10.740587 -10.740587 -0.040932389 -0.045783966 -0.030656289 -0.046356912 -10.740587 0 758900 -10.740587 -10.740587 -0.0053452441 -0.011292005 0.0070835552 -0.011827283 -10.740587 0 759000 -10.740587 -10.740587 -0.00090574304 0.0011905655 -0.002368811 -0.0015389836 -10.740587 0 759100 -10.740587 -10.740587 -0.00091382255 -0.00056450654 -0.00057920411 -0.001597757 -10.740587 0 759144 -10.740587 -10.740587 -3.0919892e-08 2.0198886e-06 -2.4650389e-06 3.5239059e-07 -10.740587 0 Loop time of 4.67527 on 1 procs for 706 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7397477522 -10.7405872221 -10.7405872221 Force two-norm initial, final = 0.101708 1.20988e-07 Force max component initial, final = 0.0988863 2.11978e-08 Final line search alpha, max atom move = 0.5 1.05989e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0356 | 4.0356 | 4.0356 | 0.0 | 86.32 Neigh | 0.20269 | 0.20269 | 0.20269 | 0.0 | 4.34 Comm | 0.16679 | 0.16679 | 0.16679 | 0.0 | 3.57 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.0014381 | 0.0014381 | 0.0014381 | 0.0 | 0.03 Other | | 0.2685 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 49 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759144 -10.748125 -10.748125 -10.721414 -3.8029951 4.78441 -33.145657 -10.748125 0 759200 -10.748761 -10.748761 0.0027619615 0.42230547 -0.56782881 0.15380923 -10.748761 0 759300 -10.74878 -10.74878 0.055308103 0.1915697 0.042721571 -0.068366966 -10.74878 0 759400 -10.74878 -10.74878 0.0028969354 -0.062432395 0.057810688 0.013312513 -10.74878 0 759500 -10.74878 -10.74878 -0.0070187186 -0.044188175 -0.048327562 0.071459581 -10.74878 0 759600 -10.748781 -10.748781 -0.011421641 -0.010773183 -0.0081240294 -0.015367711 -10.748781 0 759700 -10.748781 -10.748781 -0.0031214814 -0.010371088 -0.0053618604 0.0063685041 -10.748781 0 759800 -10.748781 -10.748781 0.00037013813 9.7909178e-05 0.00030111799 0.00071138724 -10.748781 0 759890 -10.748781 -10.748781 -0.00015800275 -0.0002251228 -7.8639082e-05 -0.00017024637 -10.748781 0 Loop time of 4.89306 on 1 procs for 746 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7481248338 -10.7487805761 -10.7487805761 Force two-norm initial, final = 0.0906913 9.01565e-07 Force max component initial, final = 0.0870936 5.91243e-07 Final line search alpha, max atom move = 1 5.91243e-07 Iterations, force evaluations = 746 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0665 | 4.0665 | 4.0665 | 0.0 | 83.11 Neigh | 0.13939 | 0.13939 | 0.13939 | 0.0 | 2.85 Comm | 0.1677 | 0.1677 | 0.1677 | 0.0 | 3.43 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.038204 | 0.038204 | 0.038204 | 0.0 | 0.78 Other | | 0.4811 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 35 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 : 759890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759890 -10.754779 -10.754779 -8.2843819 -6.1401075 6.6229234 -25.335961 -10.754779 0 759900 -10.755061 -10.755061 1.7957974 17.463275 -1.2565491 -10.819333 -10.755061 0 760000 -10.755172 -10.755172 0.10305228 -0.84517549 0.62924719 0.52508514 -10.755172 0 760100 -10.755173 -10.755173 0.0047721703 0.014531117 0.012218959 -0.012433565 -10.755173 0 760200 -10.755173 -10.755173 0.017772444 0.0057543799 0.012636605 0.034926347 -10.755173 0 760300 -10.755173 -10.755173 -0.037222686 -0.013800171 -0.022282157 -0.075585729 -10.755173 0 760400 -10.755173 -10.755173 -1.1236889e-05 8.1417636e-06 1.7950362e-05 -5.9802794e-05 -10.755173 0 760456 -10.755173 -10.755173 -2.7382543e-05 -2.1338255e-05 -1.2568135e-05 -4.8241239e-05 -10.755173 0 Loop time of 3.66279 on 1 procs for 566 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 = -10.7547790441 -10.755172909 -10.755172909 Force two-norm initial, final = 0.0722969 1.63622e-07 Force max component initial, final = 0.0665443 1.26721e-07 Final line search alpha, max atom move = 1 1.26721e-07 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0351 | 3.0351 | 3.0351 | 0.0 | 82.86 Neigh | 0.10811 | 0.10811 | 0.10811 | 0.0 | 2.95 Comm | 0.17281 | 0.17281 | 0.17281 | 0.0 | 4.72 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.021497 | 0.021497 | 0.021497 | 0.0 | 0.59 Other | | 0.3251 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760456 -10.758936 -10.758936 -5.0800045 -8.3609002 8.5449231 -15.424036 -10.758936 0 760500 -10.759085 -10.759085 0.22118807 0.52151692 -0.022496196 0.16454347 -10.759085 0 760600 -10.759088 -10.759088 0.14611259 0.26358992 0.11452288 0.060224976 -10.759088 0 760700 -10.759088 -10.759088 0.0081154988 -0.044069492 0.077105455 -0.008689466 -10.759088 0 760800 -10.759089 -10.759089 -0.0016479243 -0.046278372 -0.068169679 0.10950428 -10.759089 0 760900 -10.759089 -10.759089 0.0035500542 -0.012069978 0.0011918409 0.0215283 -10.759089 0 761000 -10.759089 -10.759089 0.0094461856 0.002500417 0.0033099462 0.022528194 -10.759089 0 761100 -10.759089 -10.759089 -0.0011965237 -9.9833022e-05 -0.0019816281 -0.0015081098 -10.759089 0 761117 -10.759089 -10.759089 0.00016777188 0.00028154722 0.00014447069 7.7297725e-05 -10.759089 0 Loop time of 4.26061 on 1 procs for 661 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7589363955 -10.7590885622 -10.7590885622 Force two-norm initial, final = 0.0521396 9.042e-07 Force max component initial, final = 0.0404981 7.3922e-07 Final line search alpha, max atom move = 1 7.3922e-07 Iterations, force evaluations = 661 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6852 | 3.6852 | 3.6852 | 0.0 | 86.49 Neigh | 0.063601 | 0.063601 | 0.063601 | 0.0 | 1.49 Comm | 0.12369 | 0.12369 | 0.12369 | 0.0 | 2.90 Output | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.01 Modify | 0.0013378 | 0.0013378 | 0.0013378 | 0.0 | 0.03 Other | | 0.3862 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 761117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761117 -10.760295 -10.760295 -1.4029974 -9.8351241 10.225859 -4.5997276 -10.760295 0 761200 -10.760319 -10.760319 -0.048859387 0.30713995 0.0024364359 -0.45615454 -10.760319 0 761300 -10.760319 -10.760319 0.024522748 0.018855371 0.052275472 0.0024374008 -10.760319 0 761400 -10.760319 -10.760319 0.04539766 0.04404928 -0.022273512 0.11441721 -10.760319 0 761500 -10.760319 -10.760319 -0.0054153465 -0.021984883 -0.013388796 0.019127639 -10.760319 0 761600 -10.760319 -10.760319 0.0057767329 0.008008481 0.0068797716 0.002441946 -10.760319 0 761700 -10.760319 -10.760319 -1.6284854e-05 -1.1346163e-05 -1.3236609e-05 -2.4271791e-05 -10.760319 0 761800 -10.760319 -10.760319 8.3051055e-07 -1.15692e-06 -1.4074138e-07 3.789193e-06 -10.760319 0 761810 -10.760319 -10.760319 3.8984175e-07 3.6374724e-07 1.9192128e-07 6.1385673e-07 -10.760319 0 Loop time of 4.34297 on 1 procs for 693 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7602946659 -10.7603190844 -10.7603190844 Force two-norm initial, final = 0.0393067 1.94759e-09 Force max component initial, final = 0.0268447 1.61153e-09 Final line search alpha, max atom move = 1 1.61153e-09 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7698 | 3.7698 | 3.7698 | 0.0 | 86.80 Neigh | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.02 Comm | 0.12402 | 0.12402 | 0.12402 | 0.0 | 2.86 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.021753 | 0.021753 | 0.021753 | 0.0 | 0.50 Other | | 0.4261 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 761810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761810 -10.759182 -10.759182 1.7575917 -10.878125 11.376531 4.7743686 -10.759182 0 761900 -10.759205 -10.759205 -0.056070444 0.023338464 -0.2980734 0.10652361 -10.759205 0 762000 -10.759205 -10.759205 -0.018091239 -0.031263791 -0.026229015 0.0032190897 -10.759205 0 762100 -10.759205 -10.759205 -0.022370429 0.040500628 -0.062172918 -0.045438997 -10.759205 0 762200 -10.759205 -10.759205 0.0012712853 -0.0044487704 -0.0055481705 0.013810797 -10.759205 0 762300 -10.759205 -10.759205 -0.0020692456 0.0021840055 -0.0019663352 -0.006425407 -10.759205 0 762400 -10.759205 -10.759205 -0.00079760512 -0.00079221418 0.00025523944 -0.0018558406 -10.759205 0 762500 -10.759205 -10.759205 0.0024190444 0.0013623235 0.0027606028 0.0031342069 -10.759205 0 762597 -10.759205 -10.759205 -0.00019754771 -0.00040641431 -1.4267803e-05 -0.00017196103 -10.759205 0 Loop time of 5.00041 on 1 procs for 787 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7591815402 -10.7592052244 -10.7592052244 Force two-norm initial, final = 0.0432997 1.24886e-06 Force max component initial, final = 0.029864 1.06723e-06 Final line search alpha, max atom move = 1 1.06723e-06 Iterations, force evaluations = 787 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2624 | 4.2624 | 4.2624 | 0.0 | 85.24 Neigh | 0.021564 | 0.021564 | 0.021564 | 0.0 | 0.43 Comm | 0.24739 | 0.24739 | 0.24739 | 0.0 | 4.95 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00156 | 0.00156 | 0.00156 | 0.0 | 0.03 Other | | 0.4673 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 762597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762597 -10.75638 -10.75638 3.5309048 -11.341542 10.671891 11.262365 -10.75638 0 762600 -10.756392 -10.756392 0.88059994 -1.1035332 -0.37169416 4.1170272 -10.756392 0 762700 -10.756458 -10.756458 0.056891711 0.16681333 -0.011658875 0.015520674 -10.756458 0 762800 -10.756459 -10.756459 0.036866649 0.084884955 0.028877304 -0.0031623128 -10.756459 0 762900 -10.756459 -10.756459 0.019040995 0.055014692 -0.016804732 0.018913024 -10.756459 0 763000 -10.756459 -10.756459 0.043095218 0.034393535 0.057792319 0.037099801 -10.756459 0 763085 -10.756459 -10.756459 0.00027679393 0.00027262869 0.00018099021 0.00037676289 -10.756459 0 Loop time of 3.12654 on 1 procs for 488 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7563797104 -10.7564588755 -10.7564588755 Force two-norm initial, final = 0.0509451 1.37494e-06 Force max component initial, final = 0.0297739 9.89013e-07 Final line search alpha, max atom move = 1 9.89013e-07 Iterations, force evaluations = 488 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5598 | 2.5598 | 2.5598 | 0.0 | 81.87 Neigh | 0.024448 | 0.024448 | 0.024448 | 0.0 | 0.78 Comm | 0.13426 | 0.13426 | 0.13426 | 0.0 | 4.29 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.04 Other | | 0.4066 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 763085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763085 -10.752756 -10.752756 4.7208903 -10.427161 9.8491924 14.740639 -10.752756 0 763100 -10.75287 -10.75287 -0.2487409 -0.32812698 -0.35857317 -0.05952255 -10.75287 0 763200 -10.752882 -10.752882 -0.070334372 0.00078632102 -0.30597731 0.094187873 -10.752882 0 763300 -10.752883 -10.752883 -0.11880855 -0.087964758 -0.29131009 0.022849186 -10.752883 0 763400 -10.752883 -10.752883 -0.0036247394 -0.032147897 -0.1260416 0.14731528 -10.752883 0 763500 -10.752883 -10.752883 -0.0046366899 6.1227413e-05 0.0037063623 -0.01767766 -10.752883 0 763600 -10.752883 -10.752883 -0.00022533658 0.0014569747 -0.0012409223 -0.00089206217 -10.752883 0 763700 -10.752883 -10.752883 -0.00013755981 -4.8314269e-05 -0.00059057509 0.00022620993 -10.752883 0 763728 -10.752883 -10.752883 -6.2030712e-05 4.4590091e-05 7.8120966e-05 -0.00030880319 -10.752883 0 Loop time of 4.075 on 1 procs for 643 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 = -10.7527561584 -10.7528833739 -10.7528833739 Force two-norm initial, final = 0.0547892 8.56954e-07 Force max component initial, final = 0.0387017 8.10703e-07 Final line search alpha, max atom move = 1 8.10703e-07 Iterations, force evaluations = 643 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.459 | 3.459 | 3.459 | 0.0 | 84.88 Neigh | 0.0032492 | 0.0032492 | 0.0032492 | 0.0 | 0.08 Comm | 0.10455 | 0.10455 | 0.10455 | 0.0 | 2.57 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.03 Other | | 0.5067 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 763728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763728 -10.749009 -10.749009 5.34293 -8.5262762 8.5602289 15.994837 -10.749009 0 763800 -10.749144 -10.749144 0.083056516 0.71692845 0.23680282 -0.70456173 -10.749144 0 763900 -10.749149 -10.749149 0.42413273 0.74728917 0.12870856 0.39640047 -10.749149 0 764000 -10.749151 -10.749151 -0.084335709 -0.017052537 -0.26598259 0.030027996 -10.749151 0 764100 -10.749151 -10.749151 -0.035071661 -0.12230336 -0.068019372 0.085107754 -10.749151 0 764200 -10.749151 -10.749151 -0.014857851 -0.023656484 -0.015519293 -0.0053977763 -10.749151 0 764300 -10.749151 -10.749151 -0.022076447 -0.016773467 -0.0011930778 -0.048262796 -10.749151 0 764400 -10.749151 -10.749151 -0.00073869199 0.0015402187 0.0048792907 -0.0086355854 -10.749151 0 764500 -10.749151 -10.749151 5.4008694e-05 6.9515431e-05 5.7989998e-05 3.4520653e-05 -10.749151 0 764579 -10.749151 -10.749151 -1.4007362e-05 -5.148657e-05 2.1985919e-05 -1.2521435e-05 -10.749151 0 Loop time of 5.41951 on 1 procs for 851 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 = -10.7490093646 -10.7491511305 -10.7491511305 Force two-norm initial, final = 0.0535464 1.56518e-07 Force max component initial, final = 0.0420012 1.3525e-07 Final line search alpha, max atom move = 1 1.3525e-07 Iterations, force evaluations = 851 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7211 | 4.7211 | 4.7211 | 0.0 | 87.11 Neigh | 0.024657 | 0.024657 | 0.024657 | 0.0 | 0.45 Comm | 0.10445 | 0.10445 | 0.10445 | 0.0 | 1.93 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.001698 | 0.001698 | 0.001698 | 0.0 | 0.03 Other | | 0.5673 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 764579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764579 -10.74564 -10.74564 5.0961932 -6.6266932 6.9488337 14.966439 -10.74564 0 764600 -10.745743 -10.745743 -2.1374705 -0.45286905 -3.261906 -2.6976365 -10.745743 0 764700 -10.745758 -10.745758 -0.16899589 -0.25643736 -0.2803533 0.02980299 -10.745758 0 764800 -10.745759 -10.745759 -0.20807346 -0.035572761 -0.18401472 -0.40463291 -10.745759 0 764900 -10.74576 -10.74576 -0.038024934 -0.081889339 0.005994244 -0.038179707 -10.74576 0 765000 -10.74576 -10.74576 0.00020781951 -0.0017389122 -0.0046728503 0.0070352209 -10.74576 0 765100 -10.74576 -10.74576 0.0012249188 -0.00055881025 0.00067369096 0.0035598756 -10.74576 0 765200 -10.74576 -10.74576 2.3088051e-06 5.8540342e-07 1.9818707e-06 4.359141e-06 -10.74576 0 765286 -10.74576 -10.74576 2.0643318e-09 4.1113645e-09 4.4606035e-09 -2.3789726e-09 -10.74576 0 Loop time of 4.5482 on 1 procs for 707 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7456395215 -10.7457598952 -10.7457598952 Force two-norm initial, final = 0.0475643 9.19886e-10 Force max component initial, final = 0.0393079 1.72403e-10 Final line search alpha, max atom move = 0.5 8.62013e-11 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8444 | 3.8444 | 3.8444 | 0.0 | 84.53 Neigh | 0.028475 | 0.028475 | 0.028475 | 0.0 | 0.63 Comm | 0.14103 | 0.14103 | 0.14103 | 0.0 | 3.10 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.017734 | 0.017734 | 0.017734 | 0.0 | 0.39 Other | | 0.5162 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 765286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765286 -10.742954 -10.742954 4.1228309 -4.8729937 5.1642695 12.077217 -10.742954 0 765300 -10.743017 -10.743017 -0.5488784 -1.0589153 -0.1854536 -0.40226635 -10.743017 0 765400 -10.743033 -10.743033 0.045494641 0.026331584 0.038131146 0.072021194 -10.743033 0 765500 -10.743033 -10.743033 0.023351509 0.026974692 0.035641376 0.0074384589 -10.743033 0 765600 -10.743033 -10.743033 -0.00079455444 0.01251551 -0.0013939742 -0.013505199 -10.743033 0 765700 -10.743033 -10.743033 0.0026734325 4.9600442e-05 0.0019639899 0.0060067072 -10.743033 0 765800 -10.743033 -10.743033 0.0032777628 0.0038631379 0.0030662118 0.0029039387 -10.743033 0 765900 -10.743033 -10.743033 0.0026012563 0.0055544057 0.0015034744 0.00074588886 -10.743033 0 766000 -10.743033 -10.743033 -0.00035623774 -0.00062695022 -0.00038959963 -5.2163356e-05 -10.743033 0 766002 -10.743033 -10.743033 3.5684502e-06 9.166401e-06 3.5676219e-06 -2.0286725e-06 -10.743033 0 Loop time of 4.5743 on 1 procs for 716 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.742954157 -10.7430327663 -10.7430327663 Force two-norm initial, final = 0.0375108 2.35171e-07 Force max component initial, final = 0.0317253 4.36304e-08 Final line search alpha, max atom move = 0.5 2.18152e-08 Iterations, force evaluations = 716 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0541 | 4.0541 | 4.0541 | 0.0 | 88.63 Neigh | 0.047555 | 0.047555 | 0.047555 | 0.0 | 1.04 Comm | 0.066541 | 0.066541 | 0.066541 | 0.0 | 1.45 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.03 Other | | 0.4044 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 766002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766002 -10.741132 -10.741132 2.8225257 -3.140005 3.3541261 8.253456 -10.741132 0 766100 -10.741169 -10.741169 -0.11678875 0.22588173 -0.065808538 -0.51043944 -10.741169 0 766200 -10.74117 -10.74117 0.13595299 0.21828884 0.098292314 0.091277823 -10.74117 0 766300 -10.74117 -10.74117 -0.020587243 0.051295518 -0.093423422 -0.019633826 -10.74117 0 766400 -10.74117 -10.74117 -0.010528086 0.0085031484 -0.0033390125 -0.036748395 -10.74117 0 766500 -10.74117 -10.74117 -0.001301542 -0.0010670134 -0.00092908714 -0.0019085254 -10.74117 0 766543 -10.74117 -10.74117 4.6532393e-05 0.00011929602 0.00016140767 -0.00014110651 -10.74117 0 Loop time of 3.46411 on 1 procs for 541 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 = -10.7411321639 -10.7411696007 -10.7411696007 Force two-norm initial, final = 0.0253129 7.55571e-07 Force max component initial, final = 0.021684 4.24092e-07 Final line search alpha, max atom move = 1 4.24092e-07 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9329 | 2.9329 | 2.9329 | 0.0 | 84.66 Neigh | 0.03986 | 0.03986 | 0.03986 | 0.0 | 1.15 Comm | 0.15853 | 0.15853 | 0.15853 | 0.0 | 4.58 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.03 Other | | 0.3316 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 766543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766543 -10.740279 -10.740279 1.5398026 -1.2143721 1.5683091 4.2654709 -10.740279 0 766600 -10.740288 -10.740288 0.19139239 0.19336859 0.1012835 0.27952509 -10.740288 0 766700 -10.740288 -10.740288 -0.036994808 -0.019477422 -0.027349227 -0.064157775 -10.740288 0 766800 -10.740288 -10.740288 0.0024570378 -0.016717664 -0.0032271686 0.027315946 -10.740288 0 766900 -10.740288 -10.740288 -0.0024169189 -0.032262032 0.0098125394 0.015198736 -10.740288 0 767000 -10.740288 -10.740288 0.00016363885 -0.00016294715 2.6917097e-05 0.0006269466 -10.740288 0 767100 -10.740288 -10.740288 -3.0170634e-06 -5.898862e-06 -4.9629528e-06 1.8106245e-06 -10.740288 0 767200 -10.740288 -10.740288 -8.4045865e-07 -8.4188495e-07 -9.0173115e-07 -7.7775986e-07 -10.740288 0 767249 -10.740288 -10.740288 3.9721483e-10 5.036742e-08 -5.1523395e-08 2.3476189e-09 -10.740288 0 Loop time of 4.47748 on 1 procs for 706 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7402785552 -10.7402884461 -10.7402884461 Force two-norm initial, final = 0.0126144 3.55989e-10 Force max component initial, final = 0.0112077 1.35386e-10 Final line search alpha, max atom move = 0.5 6.7693e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7747 | 3.7747 | 3.7747 | 0.0 | 84.30 Neigh | 0.0021012 | 0.0021012 | 0.0021012 | 0.0 | 0.05 Comm | 0.066226 | 0.066226 | 0.066226 | 0.0 | 1.48 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.038137 | 0.038137 | 0.038137 | 0.0 | 0.85 Other | | 0.5961 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 767249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767249 -10.740435 -10.740435 -0.007789005 0.39656166 -0.17890432 -0.24102435 -10.740435 0 767300 -10.740436 -10.740436 0.080615817 0.10641552 0.064640623 0.07079131 -10.740436 0 767400 -10.740436 -10.740436 0.059672481 0.09744753 0.0492718 0.032298112 -10.740436 0 767500 -10.740437 -10.740437 0.057010596 0.074724071 0.055277362 0.041030356 -10.740437 0 767600 -10.740437 -10.740437 0.037837686 0.038210302 0.036549417 0.03875334 -10.740437 0 767700 -10.740437 -10.740437 0.00030802 -0.00020811802 -7.1771478e-05 0.0012039495 -10.740437 0 767800 -10.740437 -10.740437 7.8269676e-07 2.6833626e-06 -8.9166382e-07 5.5639145e-07 -10.740437 0 767900 -10.740437 -10.740437 1.8861141e-08 -8.527909e-09 6.684985e-08 -1.7385189e-09 -10.740437 0 768000 -10.740437 -10.740437 6.719809e-09 1.2257784e-08 2.5954314e-09 5.3062114e-09 -10.740437 0 768018 -10.740437 -10.740437 -2.6212522e-10 -2.0485704e-10 -3.7634908e-10 -2.0516953e-10 -10.740437 0 Loop time of 4.92586 on 1 procs for 769 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7404354497 -10.7404366599 -10.7404366599 Force two-norm initial, final = 0.00154794 1.67713e-12 Force max component initial, final = 0.00104204 9.88929e-13 Final line search alpha, max atom move = 1 9.88929e-13 Iterations, force evaluations = 769 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3207 | 4.3207 | 4.3207 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19305 | 0.19305 | 0.19305 | 0.0 | 3.92 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.018709 | 0.018709 | 0.018709 | 0.0 | 0.38 Other | | 0.3931 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 768018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768018 -10.741588 -10.741588 -1.7116681 1.7250014 -1.8881007 -4.971905 -10.741588 0 768100 -10.741601 -10.741601 0.077740016 0.14806597 0.055171789 0.029982283 -10.741601 0 768200 -10.741602 -10.741602 -0.033353659 -0.028620658 -0.057924244 -0.013516077 -10.741602 0 768300 -10.741602 -10.741602 0.024998475 0.0306931 0.020633785 0.023668541 -10.741602 0 768400 -10.741602 -10.741602 -0.0020267695 -0.0073479706 -0.0063463456 0.0076140075 -10.741602 0 768500 -10.741602 -10.741602 0.0011852538 0.0012576542 0.0015792889 0.00071881842 -10.741602 0 768565 -10.741602 -10.741602 -1.6415113e-05 -5.3035042e-05 7.1119963e-06 -3.3222932e-06 -10.741602 0 Loop time of 3.48385 on 1 procs for 547 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7415878512 -10.7416017617 -10.7416017617 Force two-norm initial, final = 0.0149823 1.50867e-07 Force max component initial, final = 0.0130646 1.39346e-07 Final line search alpha, max atom move = 1 1.39346e-07 Iterations, force evaluations = 547 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8638 | 2.8638 | 2.8638 | 0.0 | 82.20 Neigh | 0.044003 | 0.044003 | 0.044003 | 0.0 | 1.26 Comm | 0.16276 | 0.16276 | 0.16276 | 0.0 | 4.67 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.03 Other | | 0.4121 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 768565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768565 -10.743676 -10.743676 -3.0790724 3.3089389 -3.5669121 -8.979244 -10.743676 0 768600 -10.743718 -10.743718 0.084441451 0.2895315 0.49277546 -0.52898261 -10.743718 0 768700 -10.743721 -10.743721 -0.0020278981 -0.0081231188 0.0035418865 -0.0015024621 -10.743721 0 768800 -10.743721 -10.743721 -0.0015313162 0.0088217 0.008239708 -0.021655356 -10.743721 0 768900 -10.743721 -10.743721 0.00036262124 -0.00093129846 0.0015412944 0.00047786773 -10.743721 0 769000 -10.743721 -10.743721 8.1693909e-05 0.00032078736 -0.00045155814 0.00037585251 -10.743721 0 769038 -10.743721 -10.743721 0.00017908121 -1.3848524e-06 0.00027484403 0.00026378445 -10.743721 0 Loop time of 3.04114 on 1 procs for 473 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7436760805 -10.7437208869 -10.7437208869 Force two-norm initial, final = 0.0273461 1.02127e-06 Force max component initial, final = 0.0235931 7.22095e-07 Final line search alpha, max atom move = 1 7.22095e-07 Iterations, force evaluations = 473 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6012 | 2.6012 | 2.6012 | 0.0 | 85.53 Neigh | 0.0257 | 0.0257 | 0.0257 | 0.0 | 0.85 Comm | 0.11969 | 0.11969 | 0.11969 | 0.0 | 3.94 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.03 Other | | 0.2934 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769038 -10.746586 -10.746586 -4.2249308 4.8912074 -5.2129171 -12.353083 -10.746586 0 769100 -10.74667 -10.74667 0.14564579 0.7506056 -1.1913541 0.87768592 -10.74667 0 769200 -10.746672 -10.746672 0.10577731 0.048967528 0.056904655 0.21145975 -10.746672 0 769300 -10.746672 -10.746672 0.051562357 0.050126255 0.063290976 0.04126984 -10.746672 0 769400 -10.746672 -10.746672 -0.0073894705 -0.00049615151 -0.00050282937 -0.021169431 -10.746672 0 769465 -10.746672 -10.746672 0.00011800666 0.00065340634 0.0004422903 -0.00074167665 -10.746672 0 Loop time of 2.73486 on 1 procs for 427 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7465864877 -10.7466723319 -10.7466723319 Force two-norm initial, final = 0.0381951 3.12474e-06 Force max component initial, final = 0.0324541 1.94862e-06 Final line search alpha, max atom move = 1 1.94862e-06 Iterations, force evaluations = 427 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1947 | 2.1947 | 2.1947 | 0.0 | 80.25 Neigh | 0.066638 | 0.066638 | 0.066638 | 0.0 | 2.44 Comm | 0.1158 | 0.1158 | 0.1158 | 0.0 | 4.23 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.03 Other | | 0.3567 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 769465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769465 -10.750111 -10.750111 -5.0181391 6.4647027 -6.8021709 -14.716949 -10.750111 0 769500 -10.750228 -10.750228 0.34518918 0.70142415 0.30039268 0.033750726 -10.750228 0 769600 -10.750231 -10.750231 -0.43714182 -0.31622217 -0.53448877 -0.46071452 -10.750231 0 769700 -10.750232 -10.750232 0.13066605 0.081387364 0.36494395 -0.054333151 -10.750232 0 769800 -10.750233 -10.750233 -0.14060271 -0.27762114 -0.082100557 -0.062086429 -10.750233 0 769900 -10.750235 -10.750235 0.010339693 0.0011648319 0.01637625 0.013477997 -10.750235 0 770000 -10.750235 -10.750235 0.00065298813 0.013118478 -0.00063553878 -0.010523975 -10.750235 0 770100 -10.750235 -10.750235 -4.0314186e-05 -8.2535255e-05 -0.00025355102 0.00021514372 -10.750235 0 770169 -10.750235 -10.750235 3.7145435e-06 0.00011866317 -8.0637282e-05 -2.6882253e-05 -10.750235 0 Loop time of 4.48413 on 1 procs for 704 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7501109338 -10.7502347696 -10.7502347696 Force two-norm initial, final = 0.0466692 3.89418e-07 Force max component initial, final = 0.0386583 3.116e-07 Final line search alpha, max atom move = 1 3.116e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8354 | 3.8354 | 3.8354 | 0.0 | 85.53 Neigh | 0.0044069 | 0.0044069 | 0.0044069 | 0.0 | 0.10 Comm | 0.18209 | 0.18209 | 0.18209 | 0.0 | 4.06 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0021822 | 0.0021822 | 0.0021822 | 0.0 | 0.05 Other | | 0.4599 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 770169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770169 -10.753903 -10.753903 -5.2845195 7.9836724 -8.2742207 -15.56301 -10.753903 0 770200 -10.754036 -10.754036 0.18809443 1.2521604 -0.19526131 -0.49261574 -10.754036 0 770300 -10.754044 -10.754044 -0.00044169559 -0.016209505 0.042157761 -0.027273343 -10.754044 0 770400 -10.754044 -10.754044 0.0082171187 -0.00021927429 0.013214036 0.011656595 -10.754044 0 770500 -10.754044 -10.754044 0.00013972865 0.0021374768 -0.0041542705 0.0024359797 -10.754044 0 770600 -10.754044 -10.754044 0.00063416285 0.0012823019 0.00070847724 -8.829059e-05 -10.754044 0 770700 -10.754044 -10.754044 0.00016048963 0.00034181605 0.000123982 1.5670841e-05 -10.754044 0 770748 -10.754044 -10.754044 0.00026429411 0.00045848133 -7.3938898e-05 0.00040833989 -10.754044 0 Loop time of 3.68179 on 1 procs for 579 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 = -10.7539030987 -10.7540442926 -10.7540442926 Force two-norm initial, final = 0.0516581 1.71193e-06 Force max component initial, final = 0.0408731 1.20364e-06 Final line search alpha, max atom move = 1 1.20364e-06 Iterations, force evaluations = 579 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2502 | 3.2502 | 3.2502 | 0.0 | 88.28 Neigh | 0.023691 | 0.023691 | 0.023691 | 0.0 | 0.64 Comm | 0.18127 | 0.18127 | 0.18127 | 0.0 | 4.92 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.03 Other | | 0.2252 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770748 -10.75744 -10.75744 -4.7168238 9.5709864 -9.4969323 -14.224525 -10.75744 0 770800 -10.757552 -10.757552 0.40466929 0.80870128 0.073692176 0.33161442 -10.757552 0 770900 -10.757559 -10.757559 0.088058593 0.39982271 -0.12250143 -0.013145503 -10.757559 0 771000 -10.757561 -10.757561 -0.17479174 -0.15092818 -0.21146581 -0.16198122 -10.757561 0 771100 -10.757561 -10.757561 -0.37125424 -0.30175919 -0.33788462 -0.47411892 -10.757561 0 771200 -10.757561 -10.757561 -0.017787841 -0.019651973 -0.019195835 -0.014515714 -10.757561 0 771300 -10.757561 -10.757561 0.0010479155 0.00059159301 -0.00060474481 0.0031568984 -10.757561 0 771400 -10.757561 -10.757561 1.2006849e-05 3.3541814e-06 3.220721e-05 4.5915617e-07 -10.757561 0 771464 -10.757561 -10.757561 6.3341147e-08 -9.8175601e-08 1.6238904e-07 1.2581e-07 -10.757561 0 Loop time of 4.56406 on 1 procs for 716 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.757439528 -10.7575612141 -10.7575612141 Force two-norm initial, final = 0.0521701 7.12801e-09 Force max component initial, final = 0.0373507 1.67875e-09 Final line search alpha, max atom move = 0.5 8.39375e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9749 | 3.9749 | 3.9749 | 0.0 | 87.09 Neigh | 0.0031629 | 0.0031629 | 0.0031629 | 0.0 | 0.07 Comm | 0.15122 | 0.15122 | 0.15122 | 0.0 | 3.31 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 0.03 Other | | 0.4331 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771464 -10.760014 -10.760014 -3.1194344 11.011624 -10.313504 -10.056423 -10.760014 0 771500 -10.760076 -10.760076 0.44115434 -0.18314302 0.44269503 1.063911 -10.760076 0 771600 -10.760081 -10.760081 0.004319324 -0.014083198 -0.0028377287 0.029878899 -10.760081 0 771700 -10.760081 -10.760081 0.010608827 0.017562435 -0.0045761378 0.018840185 -10.760081 0 771800 -10.760081 -10.760081 5.8297679e-05 -0.0019274041 -4.3226392e-05 0.0021455236 -10.760081 0 771900 -10.760081 -10.760081 8.7630281e-05 0.00040512911 0.00018144565 -0.00032368392 -10.760081 0 771943 -10.760081 -10.760081 -8.9511781e-06 -1.3358178e-05 -2.1003473e-05 7.5081167e-06 -10.760081 0 Loop time of 3.02793 on 1 procs for 479 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 = -10.76001411 -10.7600809987 -10.7600809987 Force two-norm initial, final = 0.047998 8.67175e-08 Force max component initial, final = 0.0289095 5.51486e-08 Final line search alpha, max atom move = 1 5.51486e-08 Iterations, force evaluations = 479 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5939 | 2.5939 | 2.5939 | 0.0 | 85.66 Neigh | 0.024393 | 0.024393 | 0.024393 | 0.0 | 0.81 Comm | 0.080261 | 0.080261 | 0.080261 | 0.0 | 2.65 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.03 Other | | 0.3283 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 771943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771943 -10.760776 -10.760776 -1.2405197 10.5099 -11.22314 -3.008319 -10.760776 0 772000 -10.760792 -10.760792 -0.15747169 -0.10486608 -0.10332412 -0.26422487 -10.760792 0 772100 -10.760793 -10.760793 0.16614364 0.081313056 0.18159963 0.23551824 -10.760793 0 772200 -10.760793 -10.760793 -0.13897646 -0.11378445 -0.16184194 -0.14130299 -10.760793 0 772300 -10.760793 -10.760793 0.0050450321 0.012319425 -0.026902424 0.029718095 -10.760793 0 772400 -10.760793 -10.760793 0.006625488 0.015177625 -0.003307706 0.0080065456 -10.760793 0 772500 -10.760793 -10.760793 -7.9434476e-05 0.0077730716 0.010704761 -0.018716136 -10.760793 0 772541 -10.760793 -10.760793 -0.00069338652 -0.0015969602 0.00026097271 -0.00074417206 -10.760793 0 Loop time of 3.81446 on 1 procs for 598 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 = -10.760776378 -10.76079305 -10.76079305 Force two-norm initial, final = 0.0411966 5.11121e-06 Force max component initial, final = 0.0294616 4.19079e-06 Final line search alpha, max atom move = 1 4.19079e-06 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2705 | 3.2705 | 3.2705 | 0.0 | 85.74 Neigh | 0.021488 | 0.021488 | 0.021488 | 0.0 | 0.56 Comm | 0.15232 | 0.15232 | 0.15232 | 0.0 | 3.99 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.03 Other | | 0.3688 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 772541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772541 -10.758996 -10.758996 2.4142556 10.159476 -10.263237 7.3465276 -10.758996 0 772600 -10.759036 -10.759036 -0.11705601 -0.019617355 0.057578109 -0.38912878 -10.759036 0 772700 -10.759037 -10.759037 -0.066234051 -0.074294341 -0.070485205 -0.053922607 -10.759037 0 772800 -10.759037 -10.759037 -0.029369046 -0.082446375 -0.12030981 0.11464905 -10.759037 0 772900 -10.759038 -10.759038 0.061308181 0.10929998 -0.014089928 0.088714492 -10.759038 0 773000 -10.759038 -10.759038 -0.010956869 0.012984829 -0.034092167 -0.011763269 -10.759038 0 773100 -10.759038 -10.759038 -0.0091496058 -0.014454482 -0.0051887039 -0.0078056312 -10.759038 0 773200 -10.759038 -10.759038 0.00024053678 0.00051019803 -1.7045456e-05 0.00022845777 -10.759038 0 773300 -10.759038 -10.759038 2.6807066e-05 6.9233436e-05 -0.00014710302 0.00015829078 -10.759038 0 773400 -10.759038 -10.759038 1.8799279e-06 1.6691726e-06 1.9065565e-06 2.0640545e-06 -10.759038 0 773500 -10.759038 -10.759038 5.3026874e-07 7.2956276e-07 4.8142583e-07 3.7981762e-07 -10.759038 0 773594 -10.759038 -10.759038 -7.441989e-08 -2.2422044e-08 -1.2032563e-07 -8.0511996e-08 -10.759038 0 Loop time of 6.65295 on 1 procs for 1053 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7589957686 -10.7590375422 -10.7590375422 Force two-norm initial, final = 0.0428119 4.05329e-10 Force max component initial, final = 0.0269407 3.1596e-10 Final line search alpha, max atom move = 1 3.1596e-10 Iterations, force evaluations = 1053 2103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4973 | 5.4973 | 5.4973 | 0.0 | 82.63 Neigh | 0.024782 | 0.024782 | 0.024782 | 0.0 | 0.37 Comm | 0.25445 | 0.25445 | 0.25445 | 0.0 | 3.82 Output | 0.021025 | 0.021025 | 0.021025 | 0.0 | 0.32 Modify | 0.063374 | 0.063374 | 0.063374 | 0.0 | 0.95 Other | | 0.792 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 773594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773594 -10.754363 -10.754363 6.4776969 8.9341593 -8.8722648 19.371196 -10.754363 0 773600 -10.754506 -10.754506 0.93073211 4.0954778 -1.7071415 0.40385996 -10.754506 0 773700 -10.754567 -10.754567 0.088868742 0.33447025 -0.55005134 0.48218731 -10.754567 0 773800 -10.754569 -10.754569 0.16962946 0.20564611 -0.030296158 0.33353842 -10.754569 0 773900 -10.75457 -10.75457 -0.053749868 0.0084106098 -0.20209733 0.032437116 -10.75457 0 774000 -10.754571 -10.754571 0.0089181901 0.0040457445 0.024157202 -0.0014483764 -10.754571 0 774100 -10.754571 -10.754571 0.0023766362 0.0069120977 -0.0013160841 0.0015338949 -10.754571 0 774200 -10.754571 -10.754571 0.00073626412 -0.00093661675 0.0028235908 0.00032181827 -10.754571 0 774300 -10.754571 -10.754571 3.7412351e-05 4.3503569e-05 3.0007289e-05 3.8726196e-05 -10.754571 0 774320 -10.754571 -10.754571 3.7894763e-06 7.3775833e-06 -8.494155e-07 4.8402612e-06 -10.754571 0 Loop time of 4.62061 on 1 procs for 726 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7543626603 -10.7545708307 -10.7545708307 Force two-norm initial, final = 0.0618128 2.64119e-07 Force max component initial, final = 0.0508528 5.27286e-08 Final line search alpha, max atom move = 0.5 2.63643e-08 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9354 | 3.9354 | 3.9354 | 0.0 | 85.17 Neigh | 0.0053923 | 0.0053923 | 0.0053923 | 0.0 | 0.12 Comm | 0.18576 | 0.18576 | 0.18576 | 0.0 | 4.02 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.017836 | 0.017836 | 0.017836 | 0.0 | 0.39 Other | | 0.4759 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 774320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774320 -10.747222 -10.747222 10.203959 6.7601387 -7.1013822 30.953119 -10.747222 0 774400 -10.747712 -10.747712 0.036045822 -1.1917974 0.92134217 0.37859269 -10.747712 0 774500 -10.747714 -10.747714 0.0090216549 -1.1532882e-05 0.012266342 0.014810156 -10.747714 0 774600 -10.747714 -10.747714 -0.00010141551 0.00094963941 0.00042492528 -0.0016788112 -10.747714 0 774675 -10.747714 -10.747714 -1.182123e-07 -1.1573536e-07 -2.866329e-07 4.7731361e-08 -10.747714 0 Loop time of 2.33059 on 1 procs for 355 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7472221167 -10.7477143351 -10.7477143351 Force two-norm initial, final = 0.0872831 8.78791e-08 Force max component initial, final = 0.0812746 1.80307e-08 Final line search alpha, max atom move = 0.5 9.01535e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8944 | 1.8944 | 1.8944 | 0.0 | 81.29 Neigh | 0.070858 | 0.070858 | 0.070858 | 0.0 | 3.04 Comm | 0.13339 | 0.13339 | 0.13339 | 0.0 | 5.72 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.03 Other | | 0.2311 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 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 : 774675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774675 -10.738438 -10.738438 12.800352 3.9701275 -5.5256991 39.956628 -10.738438 0 774700 -10.739154 -10.739154 -1.7184085 7.9778501 -7.5268906 -5.6061849 -10.739154 0 774800 -10.739219 -10.739219 -0.23500115 -0.37349637 -0.2965728 -0.034934299 -10.739219 0 774900 -10.73922 -10.73922 -0.057418007 -0.023617379 -0.030316462 -0.11832018 -10.73922 0 775000 -10.73922 -10.73922 0.0024435398 0.034483157 0.020121509 -0.047274047 -10.73922 0 775100 -10.73922 -10.73922 0.030057117 0.044975081 0.025367091 0.019829178 -10.73922 0 775200 -10.73922 -10.73922 0.0049920291 0.0043441135 0.0099226387 0.00070933515 -10.73922 0 775286 -10.73922 -10.73922 4.1286078e-05 -3.2999071e-06 0.00047865129 -0.00035149315 -10.73922 0 Loop time of 3.94699 on 1 procs for 611 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7384383954 -10.7392202763 -10.7392202763 Force two-norm initial, final = 0.109088 1.62681e-06 Force max component initial, final = 0.104951 1.25789e-06 Final line search alpha, max atom move = 1 1.25789e-06 Iterations, force evaluations = 611 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3011 | 3.3011 | 3.3011 | 0.0 | 83.64 Neigh | 0.032146 | 0.032146 | 0.032146 | 0.0 | 0.81 Comm | 0.15816 | 0.15816 | 0.15816 | 0.0 | 4.01 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.03 Other | | 0.4541 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 775286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775286 -10.728988 -10.728988 14.565513 1.7300074 -3.5366462 45.503177 -10.728988 0 775300 -10.72982 -10.72982 -4.6589595 2.9664396 -15.546091 -1.3972268 -10.72982 0 775400 -10.729952 -10.729952 -0.65311513 -1.649473 -0.11964055 -0.19023184 -10.729952 0 775500 -10.72996 -10.72996 -0.027267221 0.2154817 -0.16395702 -0.13332635 -10.72996 0 775600 -10.729963 -10.729963 0.23853936 -0.041162746 0.31130651 0.44547431 -10.729963 0 775700 -10.729967 -10.729967 -0.19900716 -0.24284645 -0.16948801 -0.18468702 -10.729967 0 775800 -10.729967 -10.729967 0.0079025204 -0.027439195 0.07587198 -0.024725223 -10.729967 0 775900 -10.729967 -10.729967 -0.0087767086 -0.0064187962 -0.01364546 -0.00626587 -10.729967 0 776000 -10.729967 -10.729967 -0.0011079378 0.002519267 -0.0017288876 -0.0041141928 -10.729967 0 776100 -10.729967 -10.729967 -0.00014450474 -0.00034587392 0.00043128548 -0.00051892577 -10.729967 0 776200 -10.729967 -10.729967 -5.2542712e-05 -8.6265335e-05 3.8992669e-06 -7.5262069e-05 -10.729967 0 776245 -10.729967 -10.729967 -2.3828237e-06 -2.0472916e-07 -3.9286166e-06 -3.0151253e-06 -10.729967 0 Loop time of 6.12134 on 1 procs for 959 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 = -10.7289877726 -10.7299669602 -10.7299669602 Force two-norm initial, final = 0.122948 1.31059e-08 Force max component initial, final = 0.119573 1.03291e-08 Final line search alpha, max atom move = 1 1.03291e-08 Iterations, force evaluations = 959 1917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2247 | 5.2247 | 5.2247 | 0.0 | 85.35 Neigh | 0.050151 | 0.050151 | 0.050151 | 0.0 | 0.82 Comm | 0.2199 | 0.2199 | 0.2199 | 0.0 | 3.59 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.0018642 | 0.0018642 | 0.0018642 | 0.0 | 0.03 Other | | 0.6245 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 776245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776245 -10.719673 -10.719673 14.941097 -0.24683687 -2.1982383 47.268368 -10.719673 0 776300 -10.720659 -10.720659 -0.74217552 -2.4181628 3.1670463 -2.9754101 -10.720659 0 776400 -10.720702 -10.720702 0.046567575 0.0016407319 0.24297535 -0.10491336 -10.720702 0 776500 -10.720703 -10.720703 -0.15097876 -0.24699437 -0.013288712 -0.1926532 -10.720703 0 776600 -10.720705 -10.720705 0.025393152 0.022215483 0.036617158 0.017346814 -10.720705 0 776700 -10.720705 -10.720705 0.0053445204 0.026619649 0.10543234 -0.11601843 -10.720705 0 776800 -10.720705 -10.720705 0.000125578 -0.0010105383 -0.00096629854 0.0023535709 -10.720705 0 776900 -10.720705 -10.720705 -0.00042251309 0.0002301782 -7.4711719e-05 -0.0014230058 -10.720705 0 776948 -10.720705 -10.720705 2.4557073e-05 3.0913295e-05 2.3432575e-05 1.9325347e-05 -10.720705 0 Loop time of 4.592 on 1 procs for 703 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7196728596 -10.7207052993 -10.7207052993 Force two-norm initial, final = 0.127364 3.73946e-07 Force max component initial, final = 0.124278 8.29288e-08 Final line search alpha, max atom move = 0.5 4.14644e-08 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6067 | 3.6067 | 3.6067 | 0.0 | 78.54 Neigh | 0.13413 | 0.13413 | 0.13413 | 0.0 | 2.92 Comm | 0.22008 | 0.22008 | 0.22008 | 0.0 | 4.79 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.021758 | 0.021758 | 0.021758 | 0.0 | 0.47 Other | | 0.609 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 776948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776948 -10.710999 -10.710999 14.400072 -1.6119884 -1.2436843 46.055888 -10.710999 0 777000 -10.711918 -10.711918 -0.78395887 -0.7873725 1.1760551 -2.7405592 -10.711918 0 777100 -10.711956 -10.711956 -0.52879036 -0.015635004 -1.0611539 -0.50958221 -10.711956 0 777200 -10.71196 -10.71196 0.26989079 0.37241537 -0.022412468 0.45966945 -10.71196 0 777300 -10.711963 -10.711963 -1.2652361 -1.8019877 -0.90167452 -1.0920462 -10.711963 0 777400 -10.711965 -10.711965 -0.11449006 -0.14026489 0.056485833 -0.25969111 -10.711965 0 777500 -10.711966 -10.711966 -0.090064355 -0.12814616 -0.099434644 -0.042612265 -10.711966 0 777600 -10.711966 -10.711966 0.037509965 -0.024617518 0.041515079 0.095632333 -10.711966 0 777700 -10.711966 -10.711966 -0.020316429 -0.026458421 -0.017401126 -0.01708974 -10.711966 0 777800 -10.711966 -10.711966 -0.00018880601 0.00029227929 2.1483668e-05 -0.00088018099 -10.711966 0 777838 -10.711966 -10.711966 -1.3517753e-05 -1.941146e-05 -1.9311734e-05 -1.8300653e-06 -10.711966 0 Loop time of 5.82139 on 1 procs for 890 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7109987759 -10.7119663549 -10.7119663549 Force two-norm initial, final = 0.12406 9.8389e-08 Force max component initial, final = 0.12116 5.11025e-08 Final line search alpha, max atom move = 1 5.11025e-08 Iterations, force evaluations = 890 1779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8158 | 4.8158 | 4.8158 | 0.0 | 82.73 Neigh | 0.22202 | 0.22202 | 0.22202 | 0.0 | 3.81 Comm | 0.22484 | 0.22484 | 0.22484 | 0.0 | 3.86 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0017219 | 0.0017219 | 0.0017219 | 0.0 | 0.03 Other | | 0.5567 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 777838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777838 -10.70323 -10.70323 13.260136 -2.3970427 -0.6125097 42.789959 -10.70323 0 777900 -10.704019 -10.704019 -1.3603916 -0.11802285 -3.2051438 -0.75800807 -10.704019 0 778000 -10.704046 -10.704046 -0.24098565 0.25785199 0.33495967 -1.3157686 -10.704046 0 778100 -10.704054 -10.704054 0.031910088 -0.089883278 -0.46107676 0.6466903 -10.704054 0 778200 -10.704061 -10.704061 0.25616931 -0.53692014 0.42148971 0.88393837 -10.704061 0 778300 -10.704062 -10.704062 -0.0021044148 -0.0021970806 -0.0026922275 -0.0014239362 -10.704062 0 778400 -10.704062 -10.704062 0.0001281881 0.00054645724 0.00016561445 -0.00032750738 -10.704062 0 778500 -10.704062 -10.704062 1.0162789e-06 3.5889788e-07 7.4285023e-07 1.9470887e-06 -10.704062 0 778600 -10.704062 -10.704062 -3.7608767e-08 -5.9557586e-08 -5.9281317e-08 6.0126013e-09 -10.704062 0 778603 -10.704062 -10.704062 -3.2238579e-07 -1.2129067e-07 -5.1749232e-07 -3.2837436e-07 -10.704062 0 Loop time of 4.94859 on 1 procs for 765 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7032304743 -10.7040620296 -10.7040620296 Force two-norm initial, final = 0.115324 1.65316e-09 Force max component initial, final = 0.112634 1.36284e-09 Final line search alpha, max atom move = 1 1.36284e-09 Iterations, force evaluations = 765 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0754 | 4.0754 | 4.0754 | 0.0 | 82.36 Neigh | 0.1481 | 0.1481 | 0.1481 | 0.0 | 2.99 Comm | 0.2923 | 0.2923 | 0.2923 | 0.0 | 5.91 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.0015438 | 0.0015438 | 0.0015438 | 0.0 | 0.03 Other | | 0.4309 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778603 -10.703461 -10.703461 0.9280726 0.18936894 -0.42165559 3.0165044 -10.703461 0 778700 -10.703466 -10.703466 -0.03976707 -0.11132426 -0.016730517 0.0087535632 -10.703466 0 778800 -10.703466 -10.703466 -0.002498532 -0.0051088106 -0.0024110959 2.4310415e-05 -10.703466 0 778900 -10.703466 -10.703466 -0.0017759602 -0.0015959935 0.00068636532 -0.0044182526 -10.703466 0 778998 -10.703466 -10.703466 1.2445395e-06 3.3800274e-06 -3.2160326e-07 6.7519433e-07 -10.703466 0 Loop time of 2.45865 on 1 procs for 395 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7034611644 -10.7034657625 -10.7034657625 Force two-norm initial, final = 0.00820864 1.13716e-07 Force max component initial, final = 0.0079447 2.07726e-08 Final line search alpha, max atom move = 0.5 1.03863e-08 Iterations, force evaluations = 395 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1411 | 2.1411 | 2.1411 | 0.0 | 87.08 Neigh | 0.021692 | 0.021692 | 0.021692 | 0.0 | 0.88 Comm | 0.092198 | 0.092198 | 0.092198 | 0.0 | 3.75 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.021205 | 0.021205 | 0.021205 | 0.0 | 0.86 Other | | 0.1824 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 778998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778998 -10.695882 -10.695882 11.598727 -3.217388 -0.29141797 38.304988 -10.695882 0 779000 -10.695921 -10.695921 0.5604902 2.6608923 2.7229446 -3.7023663 -10.695921 0 779100 -10.69654 -10.69654 0.14856613 0.35859415 -0.12275996 0.20986419 -10.69654 0 779200 -10.696548 -10.696548 -0.047488047 0.0063913035 -0.18091716 0.032061715 -10.696548 0 779300 -10.696549 -10.696549 0.034266307 0.028192865 0.054142909 0.020463146 -10.696549 0 779400 -10.696549 -10.696549 -0.0001102494 -0.0026662416 0.0037877043 -0.0014522109 -10.696549 0 779500 -10.696549 -10.696549 -0.0020227734 -0.0044373714 0.0012898676 -0.0029208163 -10.696549 0 779600 -10.696549 -10.696549 -0.0015860321 -0.00025667372 -0.002580753 -0.0019206695 -10.696549 0 779617 -10.696549 -10.696549 -0.00034085594 -0.0003016533 -0.00039669125 -0.00032422327 -10.696549 0 Loop time of 4.0229 on 1 procs for 619 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6958821888 -10.6965494031 -10.6965494031 Force two-norm initial, final = 0.103413 1.60644e-06 Force max component initial, final = 0.10089 1.0453e-06 Final line search alpha, max atom move = 1 1.0453e-06 Iterations, force evaluations = 619 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3535 | 3.3535 | 3.3535 | 0.0 | 83.36 Neigh | 0.050536 | 0.050536 | 0.050536 | 0.0 | 1.26 Comm | 0.11437 | 0.11437 | 0.11437 | 0.0 | 2.84 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.021675 | 0.021675 | 0.021675 | 0.0 | 0.54 Other | | 0.4825 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 779617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779617 -10.690196 -10.690196 10.513107 -2.3751826 0.0031347553 33.911368 -10.690196 0 779700 -10.690705 -10.690705 -0.19963401 -0.60016134 0.0167959 -0.015536602 -10.690705 0 779800 -10.690711 -10.690711 0.065851807 0.17322404 -0.061879997 0.086211379 -10.690711 0 779900 -10.690712 -10.690712 0.095554334 0.18957074 0.044729421 0.052362842 -10.690712 0 780000 -10.690712 -10.690712 0.045665861 0.057034596 -0.020734924 0.10069791 -10.690712 0 780100 -10.690712 -10.690712 0.00019968565 0.00052734041 0.00063226915 -0.0005605526 -10.690712 0 780200 -10.690712 -10.690712 -1.5754835e-05 5.0500281e-05 -0.00018432844 8.6563659e-05 -10.690712 0 780300 -10.690712 -10.690712 -1.8391855e-07 -1.8397362e-07 2.0555938e-09 -3.6983763e-07 -10.690712 0 780323 -10.690712 -10.690712 -5.8808988e-09 1.0770642e-08 -1.8659799e-08 -9.7535393e-09 -10.690712 0 Loop time of 4.54854 on 1 procs for 706 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6901955017 -10.6907121638 -10.6907121638 Force two-norm initial, final = 0.0913944 9.96854e-10 Force max component initial, final = 0.0893644 2.04983e-10 Final line search alpha, max atom move = 0.5 1.02491e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8596 | 3.8596 | 3.8596 | 0.0 | 84.85 Neigh | 0.047679 | 0.047679 | 0.047679 | 0.0 | 1.05 Comm | 0.12414 | 0.12414 | 0.12414 | 0.0 | 2.73 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0016878 | 0.0016878 | 0.0016878 | 0.0 | 0.04 Other | | 0.5152 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 780323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780323 -10.68557 -10.68557 8.3559466 -2.5635244 0.088635778 27.542728 -10.68557 0 780400 -10.685924 -10.685924 -1.1826287 -0.65310406 -1.6002018 -1.2945803 -10.685924 0 780500 -10.685926 -10.685926 0.048936371 0.070673313 0.13056757 -0.054431775 -10.685926 0 780600 -10.685926 -10.685926 0.0080396498 -0.052930058 -0.016509016 0.093558023 -10.685926 0 780700 -10.685926 -10.685926 -0.024052457 -0.02719121 -0.066448586 0.021482425 -10.685926 0 780800 -10.685926 -10.685926 -0.0016773587 -0.0024499437 0.00027832674 -0.0028604592 -10.685926 0 780900 -10.685926 -10.685926 -0.00016623811 0.00017143457 -0.00030845011 -0.0003616988 -10.685926 0 781000 -10.685926 -10.685926 -1.4948747e-05 -2.5397679e-05 -2.2003522e-05 2.5549587e-06 -10.685926 0 781039 -10.685926 -10.685926 1.8656053e-07 -8.0913288e-07 1.2913357e-06 7.7478756e-08 -10.685926 0 Loop time of 4.61843 on 1 procs for 716 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6855704778 -10.6859262681 -10.6859262681 Force two-norm initial, final = 0.0744243 1.27646e-08 Force max component initial, final = 0.0726174 3.40588e-09 Final line search alpha, max atom move = 0.5 1.70294e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9341 | 3.9341 | 3.9341 | 0.0 | 85.18 Neigh | 0.070861 | 0.070861 | 0.070861 | 0.0 | 1.53 Comm | 0.12627 | 0.12627 | 0.12627 | 0.0 | 2.73 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.0017152 | 0.0017152 | 0.0017152 | 0.0 | 0.04 Other | | 0.4853 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 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 : 781039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781039 -10.681894 -10.681894 6.4727721 -2.3844487 0.11713829 21.685627 -10.681894 0 781100 -10.682109 -10.682109 0.15506405 0.67501722 -0.29235373 0.082528652 -10.682109 0 781200 -10.682117 -10.682117 -0.13724269 -0.15092051 0.15838398 -0.41919153 -10.682117 0 781300 -10.682118 -10.682118 -0.26179113 0.0040657028 -0.30702226 -0.48241684 -10.682118 0 781400 -10.68212 -10.68212 0.17996138 0.2062329 0.12326984 0.21038142 -10.68212 0 781500 -10.682121 -10.682121 0.09551839 0.17086654 0.069693483 0.045995145 -10.682121 0 781600 -10.682121 -10.682121 0.053498719 0.087108605 0.036106567 0.037280985 -10.682121 0 781700 -10.682121 -10.682121 0.014938899 0.009982452 -0.00027967609 0.035113921 -10.682121 0 781800 -10.682121 -10.682121 0.00082944494 0.0013857747 -0.0021554129 0.003257973 -10.682121 0 781870 -10.682121 -10.682121 -1.1780446e-06 -8.1014578e-05 -0.00014951111 0.00022699155 -10.682121 0 Loop time of 5.28114 on 1 procs for 831 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 = -10.6818942945 -10.682121091 -10.682121091 Force two-norm initial, final = 0.0587292 8.8102e-07 Force max component initial, final = 0.0571985 5.98723e-07 Final line search alpha, max atom move = 1 5.98723e-07 Iterations, force evaluations = 831 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5726 | 4.5726 | 4.5726 | 0.0 | 86.58 Neigh | 0.047163 | 0.047163 | 0.047163 | 0.0 | 0.89 Comm | 0.16947 | 0.16947 | 0.16947 | 0.0 | 3.21 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.022056 | 0.022056 | 0.022056 | 0.0 | 0.42 Other | | 0.4696 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781870 -10.679105 -10.679105 4.86751 -1.9283687 0.13192743 16.398971 -10.679105 0 781900 -10.679225 -10.679225 0.3064568 -0.37536189 -0.35617599 1.6509083 -10.679225 0 782000 -10.679237 -10.679237 0.27850538 0.11946187 0.15074124 0.56531303 -10.679237 0 782100 -10.679238 -10.679238 -0.0049799784 -0.017247096 0.0060267734 -0.0037196122 -10.679238 0 782200 -10.679238 -10.679238 0.0005771418 -0.0021660807 0.0028342586 0.0010632475 -10.679238 0 782300 -10.679238 -10.679238 -0.00019743225 7.7604788e-05 -0.00012753839 -0.00054236314 -10.679238 0 782320 -10.679238 -10.679238 -9.299042e-05 -8.4405648e-05 -0.00025521593 6.0650314e-05 -10.679238 0 Loop time of 2.87655 on 1 procs for 450 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6791053051 -10.6792375192 -10.6792375192 Force two-norm initial, final = 0.0444595 8.05859e-07 Force max component initial, final = 0.0432684 6.7353e-07 Final line search alpha, max atom move = 1 6.7353e-07 Iterations, force evaluations = 450 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4316 | 2.4316 | 2.4316 | 0.0 | 84.53 Neigh | 0.043311 | 0.043311 | 0.043311 | 0.0 | 1.51 Comm | 0.11528 | 0.11528 | 0.11528 | 0.0 | 4.01 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.03 Other | | 0.2853 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 782320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782320 -10.677163 -10.677163 3.5289019 -1.2087909 0.12119752 11.674299 -10.677163 0 782400 -10.677229 -10.677229 0.243259 0.28258363 0.22059638 0.22659698 -10.677229 0 782500 -10.677229 -10.677229 0.089063484 0.14786985 0.011049472 0.10827113 -10.677229 0 782600 -10.67723 -10.67723 0.07426841 0.021920272 0.12194623 0.078938723 -10.67723 0 782700 -10.67723 -10.67723 0.02532658 -0.0052607096 -0.0053780437 0.086618492 -10.67723 0 782800 -10.67723 -10.67723 -0.00028934773 -0.0060128661 -0.00087703377 0.0060218567 -10.67723 0 782900 -10.67723 -10.67723 0.0063308176 0.0066352431 0.0032880266 0.0090691831 -10.67723 0 783000 -10.67723 -10.67723 0.0020791495 0.0061239517 0.0022460661 -0.0021325692 -10.67723 0 783100 -10.67723 -10.67723 0.00018743727 0.0005815992 0.0004459799 -0.0004652673 -10.67723 0 783192 -10.67723 -10.67723 -8.2332045e-07 -2.1544906e-07 2.3317678e-08 -2.27783e-06 -10.67723 0 Loop time of 5.54553 on 1 procs for 872 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6771631213 -10.6772302294 -10.6772302294 Force two-norm initial, final = 0.0315893 1.06604e-08 Force max component initial, final = 0.0308102 6.01159e-09 Final line search alpha, max atom move = 0.5 3.00579e-09 Iterations, force evaluations = 872 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8516 | 4.8516 | 4.8516 | 0.0 | 87.49 Neigh | 0.0042732 | 0.0042732 | 0.0042732 | 0.0 | 0.08 Comm | 0.11519 | 0.11519 | 0.11519 | 0.0 | 2.08 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.0017505 | 0.0017505 | 0.0017505 | 0.0 | 0.03 Other | | 0.5725 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 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 : 783192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783192 -10.676045 -10.676045 2.2353123 -0.34026538 0.21944979 6.8267524 -10.676045 0 783200 -10.676061 -10.676061 -1.0841455 -1.1471784 -1.2698029 -0.83545498 -10.676061 0 783300 -10.676069 -10.676069 -0.15153482 -0.263643 -0.093772911 -0.097188549 -10.676069 0 783400 -10.676069 -10.676069 -0.01694906 -0.051237345 -0.013677282 0.014067448 -10.676069 0 783500 -10.676069 -10.676069 0.0014943465 -0.025422091 0.001557909 0.028347221 -10.676069 0 783600 -10.676069 -10.676069 -0.0011596525 -0.0025659726 0.00086352369 -0.0017765087 -10.676069 0 783700 -10.676069 -10.676069 -0.0005306144 0.0020181934 -0.0013932783 -0.0022167583 -10.676069 0 783800 -10.676069 -10.676069 -0.00046617045 0.00028071276 -0.0013614075 -0.0003178166 -10.676069 0 783898 -10.676069 -10.676069 -8.7388237e-09 1.133027e-07 1.0260527e-07 -2.4212445e-07 -10.676069 0 Loop time of 4.50106 on 1 procs for 706 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6760454807 -10.6760693639 -10.6760693639 Force two-norm initial, final = 0.0184174 5.29673e-08 Force max component initial, final = 0.0180201 1.26191e-08 Final line search alpha, max atom move = 0.5 6.30955e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7322 | 3.7322 | 3.7322 | 0.0 | 82.92 Neigh | 0.046419 | 0.046419 | 0.046419 | 0.0 | 1.03 Comm | 0.17091 | 0.17091 | 0.17091 | 0.0 | 3.80 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.03 Other | | 0.55 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 Neighbor list builds = 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 : 783898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783898 -10.675738 -10.675738 0.77430925 0.16552044 0.15413245 2.0032749 -10.675738 0 783900 -10.675738 -10.675738 0.077339733 0.23026502 0.23288206 -0.23112788 -10.675738 0 784000 -10.675741 -10.675741 -0.0050867667 -0.0022415727 -0.00094301869 -0.012075709 -10.675741 0 784100 -10.675741 -10.675741 0.012904901 0.0086541847 0.0027986743 0.027261843 -10.675741 0 784200 -10.675741 -10.675741 -0.00063900458 -0.0012615752 -0.0010271372 0.00037169867 -10.675741 0 784300 -10.675741 -10.675741 -0.00010909494 0.00011761501 -0.00012613007 -0.00031876976 -10.675741 0 784316 -10.675741 -10.675741 -2.7209476e-05 1.7026312e-05 -7.070023e-05 -2.7954509e-05 -10.675741 0 Loop time of 2.6403 on 1 procs for 418 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6757377538 -10.6757406533 -10.6757406533 Force two-norm initial, final = 0.00546931 2.53517e-07 Force max component initial, final = 0.00528853 1.86651e-07 Final line search alpha, max atom move = 1 1.86651e-07 Iterations, force evaluations = 418 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4388 | 2.4388 | 2.4388 | 0.0 | 92.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035337 | 0.035337 | 0.035337 | 0.0 | 1.34 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.01717 | 0.01717 | 0.01717 | 0.0 | 0.65 Other | | 0.1489 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784316 -10.676233 -10.676233 -1.0547591 -0.10304044 -0.1333132 -2.9279238 -10.676233 0 784400 -10.676238 -10.676238 -0.043672523 -0.098936888 -0.010546407 -0.021534273 -10.676238 0 784500 -10.676238 -10.676238 -0.010985455 -0.0067687098 -0.015924432 -0.010263221 -10.676238 0 784600 -10.676238 -10.676238 -0.00019532554 -5.2961115e-05 -0.00024459853 -0.00028841697 -10.676238 0 784677 -10.676238 -10.676238 -3.5050113e-05 -3.8162935e-05 -3.1702731e-05 -3.5284674e-05 -10.676238 0 Loop time of 2.30772 on 1 procs for 361 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6762329331 -10.6762381879 -10.6762381879 Force two-norm initial, final = 0.00792186 1.86555e-07 Force max component initial, final = 0.00772984 1.00747e-07 Final line search alpha, max atom move = 0.5 5.03734e-08 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9688 | 1.9688 | 1.9688 | 0.0 | 85.32 Neigh | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.05 Comm | 0.054476 | 0.054476 | 0.054476 | 0.0 | 2.36 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.021652 | 0.021652 | 0.021652 | 0.0 | 0.94 Other | | 0.2616 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 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 : 784677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784677 -10.677542 -10.677542 -2.4562664 0.36566075 -0.19819974 -7.5362603 -10.677542 0 784700 -10.677568 -10.677568 0.3591829 0.65551997 0.16712977 0.25489894 -10.677568 0 784800 -10.677571 -10.677571 0.0085892787 0.22934897 -0.13949339 -0.064087741 -10.677571 0 784900 -10.677572 -10.677572 0.054203195 0.16111119 0.052306084 -0.050807694 -10.677572 0 785000 -10.677572 -10.677572 0.013834715 0.093863562 -0.06296499 0.010605574 -10.677572 0 785100 -10.677572 -10.677572 0.0094624259 -0.0037965404 0.038655887 -0.0064720686 -10.677572 0 785200 -10.677572 -10.677572 0.00037102275 0.00072159708 3.2276374e-06 0.00038824353 -10.677572 0 785300 -10.677572 -10.677572 1.1566169e-06 1.8797514e-06 5.8905429e-07 1.0010451e-06 -10.677572 0 785399 -10.677572 -10.677572 -2.5641971e-08 -2.9102893e-08 2.3039182e-08 -7.0862203e-08 -10.677572 0 Loop time of 4.57311 on 1 procs for 722 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6775417948 -10.6775720494 -10.6775720494 Force two-norm initial, final = 0.0203227 9.5418e-10 Force max component initial, final = 0.019895 2.44834e-10 Final line search alpha, max atom move = 1 2.44834e-10 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0058 | 4.0058 | 4.0058 | 0.0 | 87.60 Neigh | 0.021521 | 0.021521 | 0.021521 | 0.0 | 0.47 Comm | 0.20631 | 0.20631 | 0.20631 | 0.0 | 4.51 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.0014236 | 0.0014236 | 0.0014236 | 0.0 | 0.03 Other | | 0.3378 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785399 -10.679679 -10.679679 -3.6280291 1.1678891 -0.095045182 -11.956931 -10.679679 0 785400 -10.679682 -10.679682 1.6606824 2.6775956 2.184148 0.12030365 -10.679682 0 785500 -10.679755 -10.679755 -0.1506736 -0.10597055 0.16815507 -0.51420533 -10.679755 0 785600 -10.679755 -10.679755 6.9104643e-06 -0.19010303 0.048078885 0.14204488 -10.679755 0 785700 -10.679755 -10.679755 0.011480684 0.045897128 -0.030041968 0.018586891 -10.679755 0 785800 -10.679755 -10.679755 -0.01744021 -0.043500381 -0.013196133 0.0043758828 -10.679755 0 785900 -10.679755 -10.679755 0.0064525266 0.0063350164 -0.0055950503 0.018617614 -10.679755 0 786000 -10.679755 -10.679755 0.0061630229 0.00474318 0.011488936 0.0022569524 -10.679755 0 786100 -10.679755 -10.679755 -0.00018860423 0.00099219896 3.3910364e-05 -0.001591922 -10.679755 0 786200 -10.679755 -10.679755 -0.00047505981 -0.00034215197 1.8212777e-05 -0.0011012402 -10.679755 0 786300 -10.679755 -10.679755 -1.0512625e-07 6.1946396e-09 -3.8930115e-07 6.7727761e-08 -10.679755 0 786400 -10.679755 -10.679755 2.3498331e-07 9.1763272e-08 3.678261e-07 2.4536055e-07 -10.679755 0 786466 -10.679755 -10.679755 1.4995036e-10 6.4623497e-11 2.8099696e-10 1.0423062e-10 -10.679755 0 Loop time of 6.80072 on 1 procs for 1067 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6796791372 -10.6797550563 -10.6797550563 Force two-norm initial, final = 0.0323334 5.64103e-12 Force max component initial, final = 0.0315609 1.13123e-12 Final line search alpha, max atom move = 0.5 5.65614e-13 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5894 | 5.5894 | 5.5894 | 0.0 | 82.19 Neigh | 0.10443 | 0.10443 | 0.10443 | 0.0 | 1.54 Comm | 0.32021 | 0.32021 | 0.32021 | 0.0 | 4.71 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.01 Modify | 0.022571 | 0.022571 | 0.022571 | 0.0 | 0.33 Other | | 0.7637 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14613 ave 14613 max 14613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14613 Ave neighs/atom = 125.974 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 : 786466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786466 -10.682673 -10.682673 -4.9864573 1.5779628 -0.10426978 -16.433065 -10.682673 0 786500 -10.682806 -10.682806 -0.09475514 -0.11233506 -0.30166264 0.12973228 -10.682806 0 786600 -10.682814 -10.682814 0.0096962844 -0.42265346 0.10825856 0.34348375 -10.682814 0 786700 -10.682816 -10.682816 -0.015427216 0.29216211 -0.11249643 -0.22594733 -10.682816 0 786800 -10.682817 -10.682817 -0.19325308 -0.15189327 -0.31518131 -0.11268468 -10.682817 0 786900 -10.682818 -10.682818 0.0022906649 0.10730738 -0.091440041 -0.0089953461 -10.682818 0 787000 -10.682818 -10.682818 -0.0041653904 -0.00025157744 -0.0028391929 -0.0094054009 -10.682818 0 787100 -10.682818 -10.682818 -0.001627314 -0.0024940159 -0.0009497129 -0.0014382134 -10.682818 0 787200 -10.682818 -10.682818 -0.0011184687 -0.0018496164 -0.0025419072 0.0010361174 -10.682818 0 787299 -10.682818 -10.682818 5.5963828e-05 5.4207247e-05 7.1187198e-05 4.2497038e-05 -10.682818 0 Loop time of 5.34987 on 1 procs for 833 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6826734956 -10.6828182982 -10.6828182982 Force two-norm initial, final = 0.044425 2.69258e-07 Force max component initial, final = 0.0433672 1.87819e-07 Final line search alpha, max atom move = 1 1.87819e-07 Iterations, force evaluations = 833 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.647 | 4.647 | 4.647 | 0.0 | 86.86 Neigh | 0.065195 | 0.065195 | 0.065195 | 0.0 | 1.22 Comm | 0.22003 | 0.22003 | 0.22003 | 0.0 | 4.11 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0016336 | 0.0016336 | 0.0016336 | 0.0 | 0.03 Other | | 0.4157 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 Neighbor list builds = 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 : 787299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787299 -10.686572 -10.686572 -6.3413865 1.9185397 -0.089177779 -20.853521 -10.686572 0 787300 -10.686582 -10.686582 2.9217026 4.6738598 3.8632415 0.22800653 -10.686582 0 787400 -10.686808 -10.686808 0.089386539 -0.82645161 0.6257505 0.46886073 -10.686808 0 787500 -10.686808 -10.686808 0.006919428 -0.019305054 0.029983143 0.010080196 -10.686808 0 787600 -10.686808 -10.686808 0.001922071 0.0063031936 -0.0028723717 0.002335391 -10.686808 0 787700 -10.686808 -10.686808 -0.00060241941 -0.0011304885 -0.001239203 0.00056243334 -10.686808 0 787800 -10.686808 -10.686808 0.00067394301 0.00080914485 0.00048199137 0.00073069281 -10.686808 0 787900 -10.686808 -10.686808 -0.00068297701 0.00037179032 -0.00042490795 -0.0019958134 -10.686808 0 788000 -10.686808 -10.686808 -4.7661361e-05 -0.00015183473 -0.00035355401 0.00036240466 -10.686808 0 788014 -10.686808 -10.686808 -0.00017201346 -0.00019179744 -0.00022374778 -0.00010049515 -10.686808 0 Loop time of 4.62416 on 1 procs for 715 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6865720422 -10.686808261 -10.686808261 Force two-norm initial, final = 0.0563507 8.23275e-07 Force max component initial, final = 0.0550178 5.90134e-07 Final line search alpha, max atom move = 1 5.90134e-07 Iterations, force evaluations = 715 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9522 | 3.9522 | 3.9522 | 0.0 | 85.47 Neigh | 0.052895 | 0.052895 | 0.052895 | 0.0 | 1.14 Comm | 0.18653 | 0.18653 | 0.18653 | 0.0 | 4.03 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.002542 | 0.002542 | 0.002542 | 0.0 | 0.05 Other | | 0.4297 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 788014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788014 -10.691424 -10.691424 -7.6859499 2.1606626 -0.035109556 -25.183403 -10.691424 0 788100 -10.691751 -10.691751 -1.0804988 -0.70367077 -1.2378188 -1.3000067 -10.691751 0 788200 -10.691774 -10.691774 0.063783346 0.19493976 -0.0141552 0.010565484 -10.691774 0 788300 -10.691774 -10.691774 -0.0029526108 0.0029293926 -0.029277522 0.017490297 -10.691774 0 788400 -10.691774 -10.691774 0.0048868246 0.008826596 0.0079163168 -0.0020824391 -10.691774 0 788500 -10.691774 -10.691774 0.00060473925 0.0016069579 0.0013724126 -0.0011651528 -10.691774 0 788600 -10.691774 -10.691774 -0.00037614933 0.0012052588 0.00089929387 -0.0032330006 -10.691774 0 788700 -10.691774 -10.691774 -0.00045962811 0.00016264928 0.00017164599 -0.0017131796 -10.691774 0 788800 -10.691774 -10.691774 7.8012692e-05 6.0826259e-05 0.00010441208 6.8799741e-05 -10.691774 0 788840 -10.691774 -10.691774 -6.1816337e-07 -1.8755509e-05 1.0338314e-05 6.5627047e-06 -10.691774 0 Loop time of 5.27974 on 1 procs for 826 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6914244956 -10.6917738884 -10.6917738884 Force two-norm initial, final = 0.0680119 8.30691e-08 Force max component initial, final = 0.0664182 4.94424e-08 Final line search alpha, max atom move = 1 4.94424e-08 Iterations, force evaluations = 826 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0901 | 4.0901 | 4.0901 | 0.0 | 77.47 Neigh | 0.074084 | 0.074084 | 0.074084 | 0.0 | 1.40 Comm | 0.23687 | 0.23687 | 0.23687 | 0.0 | 4.49 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.0016077 | 0.0016077 | 0.0016077 | 0.0 | 0.03 Other | | 0.8768 | | | 16.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 24 Dangerous builds = 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 : 788840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788840 -10.697285 -10.697285 -8.9146914 2.4906657 0.086029547 -29.320769 -10.697285 0 788900 -10.697742 -10.697742 0.84584593 0.47086302 0.4654337 1.6012411 -10.697742 0 789000 -10.697768 -10.697768 -0.13986424 -0.19744817 -0.14882607 -0.073318473 -10.697768 0 789100 -10.697769 -10.697769 0.034439763 0.0346094 0.082135591 -0.013425704 -10.697769 0 789200 -10.697769 -10.697769 0.018146338 0.038335362 0.030463125 -0.014359475 -10.697769 0 789300 -10.697769 -10.697769 0.02202872 0.020976641 0.04907559 -0.0039660708 -10.697769 0 789400 -10.697769 -10.697769 8.4028003e-05 0.00014973817 0.00035609911 -0.00025375326 -10.697769 0 789500 -10.697769 -10.697769 1.4894837e-05 6.4050539e-06 1.4452022e-05 2.3827434e-05 -10.697769 0 Loop time of 4.33267 on 1 procs for 660 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6972854144 -10.6977691193 -10.6977691193 Force two-norm initial, final = 0.079176 7.80727e-08 Force max component initial, final = 0.0772978 6.28161e-08 Final line search alpha, max atom move = 1 6.28161e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7413 | 3.7413 | 3.7413 | 0.0 | 86.35 Neigh | 0.13904 | 0.13904 | 0.13904 | 0.0 | 3.21 Comm | 0.14842 | 0.14842 | 0.14842 | 0.0 | 3.43 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0014617 | 0.0014617 | 0.0014617 | 0.0 | 0.03 Other | | 0.3022 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789500 -10.704203 -10.704203 -10.413719 2.2556655 0.14324061 -33.640063 -10.704203 0 789600 -10.704832 -10.704832 0.42862185 -0.045596389 0.72633584 0.60512608 -10.704832 0 789700 -10.704836 -10.704836 -0.039895438 -0.3036776 0.24781464 -0.063823347 -10.704836 0 789800 -10.704838 -10.704838 0.0078240273 -0.14953254 0.093622395 0.079382226 -10.704838 0 789900 -10.704838 -10.704838 0.0049373165 0.014588643 0.0078267125 -0.0076034061 -10.704838 0 790000 -10.704838 -10.704838 0.00027176209 -0.00016994997 0.00029383363 0.00069140263 -10.704838 0 790100 -10.704838 -10.704838 -0.00023739205 -0.00019957579 -0.00021168846 -0.00030091191 -10.704838 0 790200 -10.704838 -10.704838 2.045648e-05 3.341039e-05 3.7200278e-05 -9.2412272e-06 -10.704838 0 790206 -10.704838 -10.704838 -4.9477729e-07 -3.1491976e-07 -4.9028888e-07 -6.7912323e-07 -10.704838 0 Loop time of 4.62441 on 1 procs for 706 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7042033375 -10.7048377681 -10.7048377681 Force two-norm initial, final = 0.0906868 1.2323e-07 Force max component initial, final = 0.0886418 3.09187e-08 Final line search alpha, max atom move = 0.5 1.54593e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8176 | 3.8176 | 3.8176 | 0.0 | 82.55 Neigh | 0.074372 | 0.074372 | 0.074372 | 0.0 | 1.61 Comm | 0.22111 | 0.22111 | 0.22111 | 0.0 | 4.78 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.021877 | 0.021877 | 0.021877 | 0.0 | 0.47 Other | | 0.4892 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 28 Dangerous builds = 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 : 790206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790206 -10.712146 -10.712146 -11.254771 1.838241 0.72789618 -36.330451 -10.712146 0 790300 -10.712899 -10.712899 0.74607512 0.86520262 0.10373398 1.2692888 -10.712899 0 790400 -10.712915 -10.712915 -0.071093116 -0.11164633 0.12426703 -0.22590004 -10.712915 0 790500 -10.712915 -10.712915 -0.0052936257 -0.0031831377 -0.007077365 -0.0056203744 -10.712915 0 790600 -10.712915 -10.712915 0.0043972918 0.0038876493 0.0059464163 0.0033578098 -10.712915 0 790664 -10.712915 -10.712915 0.0011180102 0.0012115619 0.0013449692 0.00079749942 -10.712915 0 Loop time of 3.05281 on 1 procs for 458 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7121460051 -10.7129152235 -10.7129152235 Force two-norm initial, final = 0.09793 6.03811e-06 Force max component initial, final = 0.0956786 3.54029e-06 Final line search alpha, max atom move = 1 3.54029e-06 Iterations, force evaluations = 458 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4997 | 2.4997 | 2.4997 | 0.0 | 81.88 Neigh | 0.099808 | 0.099808 | 0.099808 | 0.0 | 3.27 Comm | 0.13445 | 0.13445 | 0.13445 | 0.0 | 4.40 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.03 Other | | 0.3178 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 42 Dangerous builds = 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 : 790664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790664 -10.720938 -10.720938 -12.090211 1.1196366 1.2801767 -38.670448 -10.720938 0 790700 -10.72174 -10.72174 0.75605429 0.38410856 1.8521859 0.031868385 -10.72174 0 790800 -10.721818 -10.721818 -0.003733421 0.032338989 -0.12003147 0.07649222 -10.721818 0 790900 -10.721818 -10.721818 -0.15177183 -0.071919347 -0.20085471 -0.18254144 -10.721818 0 791000 -10.721818 -10.721818 0.0076488375 0.031085734 0.026264897 -0.034404118 -10.721818 0 791100 -10.721818 -10.721818 -0.021655033 -0.012999495 -0.012074327 -0.039891277 -10.721818 0 791200 -10.721818 -10.721818 0.021126575 0.022946833 0.002928152 0.037504741 -10.721818 0 791300 -10.721818 -10.721818 -0.0016036081 0.00042513946 -0.0018641609 -0.0033718029 -10.721818 0 791368 -10.721818 -10.721818 -4.9177034e-06 3.7748903e-05 -5.2439893e-05 -6.2120309e-08 -10.721818 0 Loop time of 4.66754 on 1 procs for 704 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.720937681 -10.7218180459 -10.7218180459 Force two-norm initial, final = 0.104193 3.31136e-07 Force max component initial, final = 0.101783 1.37952e-07 Final line search alpha, max atom move = 0.5 6.89759e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8274 | 3.8274 | 3.8274 | 0.0 | 82.00 Neigh | 0.093256 | 0.093256 | 0.093256 | 0.0 | 2.00 Comm | 0.17211 | 0.17211 | 0.17211 | 0.0 | 3.69 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0014572 | 0.0014572 | 0.0014572 | 0.0 | 0.03 Other | | 0.5731 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 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 : 791368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791368 -10.730282 -10.730282 -12.471993 -0.056392264 2.1249908 -39.484576 -10.730282 0 791400 -10.731151 -10.731151 -0.09970925 -0.50163688 0.4814573 -0.27894816 -10.731151 0 791500 -10.731208 -10.731208 -0.12144159 -0.10783031 -0.050972282 -0.20552219 -10.731208 0 791600 -10.731208 -10.731208 -0.014136871 -0.041565188 -0.0076152846 0.0067698601 -10.731208 0 791700 -10.731208 -10.731208 -0.0028856902 0.0010127386 -0.0024815188 -0.0071882905 -10.731208 0 791800 -10.731208 -10.731208 -0.0092037535 0.011002761 -0.012541314 -0.026072708 -10.731208 0 791900 -10.731208 -10.731208 9.3873076e-05 9.0564361e-05 6.6585124e-05 0.00012446974 -10.731208 0 792000 -10.731208 -10.731208 -9.5684154e-07 -4.5728884e-07 -1.1106306e-06 -1.3026052e-06 -10.731208 0 792074 -10.731208 -10.731208 9.6719713e-10 1.0835416e-09 1.0214153e-09 7.9663442e-10 -10.731208 0 Loop time of 4.6138 on 1 procs for 706 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7302816522 -10.7312081483 -10.7312081483 Force two-norm initial, final = 0.10645 1.52134e-10 Force max component initial, final = 0.103864 4.46067e-11 Final line search alpha, max atom move = 0.5 2.23034e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7607 | 3.7607 | 3.7607 | 0.0 | 81.51 Neigh | 0.13777 | 0.13777 | 0.13777 | 0.0 | 2.99 Comm | 0.16023 | 0.16023 | 0.16023 | 0.0 | 3.47 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.03 Other | | 0.5535 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 792074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792074 -10.73966 -10.73966 -12.176093 -1.7462873 3.3372861 -38.119278 -10.73966 0 792100 -10.740402 -10.740402 -0.053799575 0.71233066 -3.5188086 2.6450793 -10.740402 0 792200 -10.740501 -10.740501 -0.18858214 -1.2346605 0.9550476 -0.28613357 -10.740501 0 792300 -10.740519 -10.740519 0.51073957 0.1826724 0.96516682 0.38437948 -10.740519 0 792400 -10.740524 -10.740524 -0.18680638 -0.6187609 0.067973054 -0.0096312896 -10.740524 0 792500 -10.74053 -10.74053 -0.069064352 -0.070520123 -0.073870061 -0.062802871 -10.74053 0 792600 -10.74053 -10.74053 0.012632524 0.015122324 0.016191326 0.0065839223 -10.74053 0 792700 -10.74053 -10.74053 -0.01065097 -0.015517803 -0.016844241 0.00040913506 -10.74053 0 792800 -10.74053 -10.74053 0.0049100877 0.0058636445 0.0067883683 0.0020782503 -10.74053 0 792900 -10.74053 -10.74053 0.0043512564 0.0046986364 0.003705336 0.0046497967 -10.74053 0 792982 -10.74053 -10.74053 0.00099957224 0.0017927916 0.00068267847 0.00052324668 -10.74053 0 Loop time of 5.94336 on 1 procs for 908 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7396595541 -10.740530454 -10.740530454 Force two-norm initial, final = 0.103128 5.54467e-06 Force max component initial, final = 0.100215 4.71017e-06 Final line search alpha, max atom move = 1 4.71017e-06 Iterations, force evaluations = 908 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9218 | 4.9218 | 4.9218 | 0.0 | 82.81 Neigh | 0.16485 | 0.16485 | 0.16485 | 0.0 | 2.77 Comm | 0.22278 | 0.22278 | 0.22278 | 0.0 | 3.75 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Modify | 0.022188 | 0.022188 | 0.022188 | 0.0 | 0.37 Other | | 0.6114 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792982 -10.74831 -10.74831 -10.866311 -3.7779811 5.0702584 -33.891211 -10.74831 0 793000 -10.748898 -10.748898 0.86517655 2.7890011 -0.34206907 0.14859765 -10.748898 0 793100 -10.748987 -10.748987 -0.8874187 -1.4253753 -0.39496594 -0.84191489 -10.748987 0 793200 -10.748996 -10.748996 -0.095653875 -0.22908748 0.29087953 -0.34875367 -10.748996 0 793300 -10.749003 -10.749003 -0.12791031 0.3206147 -0.68406271 -0.020282917 -10.749003 0 793400 -10.749008 -10.749008 -0.029544022 0.020463871 -0.13863228 0.029536342 -10.749008 0 793500 -10.749008 -10.749008 -0.015731686 -0.049894552 -0.024276429 0.026975924 -10.749008 0 793600 -10.749009 -10.749009 -0.056097648 -0.081693563 -0.025000978 -0.061598402 -10.749009 0 793700 -10.749009 -10.749009 0.0039419361 0.023176652 -0.05055011 0.039199266 -10.749009 0 793800 -10.749009 -10.749009 0.0056504616 0.0018028679 0.009271035 0.0058774819 -10.749009 0 793900 -10.749009 -10.749009 9.0371585e-05 0.00048577873 -0.0014910787 0.0012764147 -10.749009 0 793934 -10.749009 -10.749009 -0.00046355945 -0.00043994113 -0.0002792994 -0.00067143783 -10.749009 0 Loop time of 6.19254 on 1 procs for 952 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7483099327 -10.749008672 -10.749008672 Force two-norm initial, final = 0.0927976 2.33094e-06 Force max component initial, final = 0.0890525 1.76453e-06 Final line search alpha, max atom move = 1 1.76453e-06 Iterations, force evaluations = 952 1903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1257 | 5.1257 | 5.1257 | 0.0 | 82.77 Neigh | 0.06801 | 0.06801 | 0.06801 | 0.0 | 1.10 Comm | 0.28842 | 0.28842 | 0.28842 | 0.0 | 4.66 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.01 Modify | 0.0019338 | 0.0019338 | 0.0019338 | 0.0 | 0.03 Other | | 0.7081 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 19 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793934 -10.755341 -10.755341 -8.4430251 -6.1821125 7.4570386 -26.604001 -10.755341 0 794000 -10.755769 -10.755769 1.1793513 3.409211 0.14212663 -0.013283664 -10.755769 0 794100 -10.755774 -10.755774 -0.021799768 -0.042375358 -0.022970966 -5.2980846e-05 -10.755774 0 794200 -10.755774 -10.755774 -0.0040817465 -0.0088314407 -0.0059809594 0.0025671604 -10.755774 0 794300 -10.755774 -10.755774 0.015543191 0.027243626 0.022488634 -0.0031026871 -10.755774 0 794400 -10.755774 -10.755774 -0.00046843774 -0.0012404056 -0.00014074851 -2.4159137e-05 -10.755774 0 794500 -10.755774 -10.755774 1.6051055e-08 5.2465461e-07 3.038694e-07 -7.8037085e-07 -10.755774 0 794586 -10.755774 -10.755774 1.7389782e-10 2.0631509e-09 1.6921711e-10 -1.7106746e-09 -10.755774 0 Loop time of 4.17339 on 1 procs for 652 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7553411514 -10.7557744098 -10.7557744098 Force two-norm initial, final = 0.0760855 1.19397e-11 Force max component initial, final = 0.0698737 5.41714e-12 Final line search alpha, max atom move = 1 5.41714e-12 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4975 | 3.4975 | 3.4975 | 0.0 | 83.80 Neigh | 0.088042 | 0.088042 | 0.088042 | 0.0 | 2.11 Comm | 0.082218 | 0.082218 | 0.082218 | 0.0 | 1.97 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.03 Other | | 0.5041 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 794586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794586 -10.75993 -10.75993 -5.3064632 -8.4469209 9.4091369 -16.881606 -10.75993 0 794600 -10.760074 -10.760074 1.5017128 -0.040546636 2.3948582 2.150827 -10.760074 0 794700 -10.760105 -10.760105 -0.35754843 -0.67609742 0.14942683 -0.5459747 -10.760105 0 794800 -10.76011 -10.76011 0.23211581 0.24025887 0.43845381 0.017634761 -10.76011 0 794900 -10.76011 -10.76011 0.097539598 0.070790545 0.1841444 0.037683843 -10.76011 0 795000 -10.760111 -10.760111 0.017267367 0.019385254 0.017512874 0.014903972 -10.760111 0 795100 -10.760111 -10.760111 3.7787044e-05 0.00062392941 0.00010889287 -0.00061946114 -10.760111 0 795170 -10.760111 -10.760111 -0.00015409033 -4.2461621e-05 -0.00019865836 -0.000221151 -10.760111 0 Loop time of 3.76593 on 1 procs for 584 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7599303306 -10.7601105873 -10.7601105873 Force two-norm initial, final = 0.0563656 9.25717e-07 Force max component initial, final = 0.0443241 5.80713e-07 Final line search alpha, max atom move = 1 5.80713e-07 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3247 | 3.3247 | 3.3247 | 0.0 | 88.28 Neigh | 0.025825 | 0.025825 | 0.025825 | 0.0 | 0.69 Comm | 0.16175 | 0.16175 | 0.16175 | 0.0 | 4.30 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.03 Other | | 0.2523 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 795170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795170 -10.761722 -10.761722 -2.149607 -10.300446 10.408887 -6.5572617 -10.761722 0 795200 -10.761758 -10.761758 0.59620522 1.0158188 0.50541484 0.26738199 -10.761758 0 795300 -10.761759 -10.761759 0.012400021 0.011591892 0.030537008 -0.0049288359 -10.761759 0 795400 -10.761759 -10.761759 -0.011572691 -0.012686636 -0.013643045 -0.008388391 -10.761759 0 795495 -10.761759 -10.761759 -0.00079678891 -0.00017829468 -0.00084323781 -0.0013688342 -10.761759 0 Loop time of 2.14301 on 1 procs for 325 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7617224492 -10.7617594767 -10.7617594767 Force two-norm initial, final = 0.0423465 4.46301e-06 Force max component initial, final = 0.0273243 3.59346e-06 Final line search alpha, max atom move = 1 3.59346e-06 Iterations, force evaluations = 325 649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8388 | 1.8388 | 1.8388 | 0.0 | 85.80 Neigh | 0.041142 | 0.041142 | 0.041142 | 0.0 | 1.92 Comm | 0.012354 | 0.012354 | 0.012354 | 0.0 | 0.58 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.041645 | 0.041645 | 0.041645 | 0.0 | 1.94 Other | | 0.209 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795495 -10.760965 -10.760965 1.0974563 -11.150348 11.198444 3.2442727 -10.760965 0 795500 -10.760977 -10.760977 2.4350045 2.571729 6.9532755 -2.2199911 -10.760977 0 795600 -10.760982 -10.760982 0.013543146 -0.011769159 0.017512668 0.03488593 -10.760982 0 795700 -10.760983 -10.760983 0.0064615612 0.011763378 0.018161748 -0.010540443 -10.760983 0 795800 -10.760983 -10.760983 0.0058310388 0.00027953549 0.011731768 0.0054818132 -10.760983 0 795900 -10.760983 -10.760983 -0.0010363735 -0.002083658 -0.0041545922 0.0031291297 -10.760983 0 796000 -10.760983 -10.760983 -0.011185249 -0.0043712829 -0.014877732 -0.014306732 -10.760983 0 796100 -10.760983 -10.760983 -4.2862931e-05 0.002242356 -0.00060333619 -0.0017676086 -10.760983 0 796200 -10.760983 -10.760983 -1.2061203e-05 -1.1295101e-05 -1.4410379e-05 -1.047813e-05 -10.760983 0 796222 -10.760983 -10.760983 -6.81036e-07 2.1685393e-05 -2.5018567e-05 1.2900661e-06 -10.760983 0 Loop time of 4.56855 on 1 procs for 727 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7609650819 -10.7609825812 -10.7609825812 Force two-norm initial, final = 0.0424205 1.52778e-07 Force max component initial, final = 0.0293949 6.56559e-08 Final line search alpha, max atom move = 0.5 3.2828e-08 Iterations, force evaluations = 727 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8588 | 3.8588 | 3.8588 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10749 | 0.10749 | 0.10749 | 0.0 | 2.35 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.0014575 | 0.0014575 | 0.0014575 | 0.0 | 0.03 Other | | 0.6005 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796222 -10.758415 -10.758415 2.8818661 -12.187947 11.111938 9.7216069 -10.758415 0 796300 -10.75848 -10.75848 -0.27949646 -0.39457041 -0.22308323 -0.22083574 -10.75848 0 796400 -10.75848 -10.75848 0.00027633622 0.0060791726 -0.0082101695 0.0029600056 -10.75848 0 796500 -10.75848 -10.75848 0.00056031454 0.0041172023 -0.00021044457 -0.0022258141 -10.75848 0 796600 -10.75848 -10.75848 -0.00045778742 -0.0012510099 -0.0017988246 0.0016764722 -10.75848 0 796653 -10.75848 -10.75848 -2.5681659e-06 1.1998988e-05 4.3808114e-06 -2.4084297e-05 -10.75848 0 Loop time of 2.77006 on 1 procs for 431 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 = -10.7584146672 -10.7584804733 -10.7584804733 Force two-norm initial, final = 0.0506492 1.49699e-07 Force max component initial, final = 0.0319934 6.32171e-08 Final line search alpha, max atom move = 1 6.32171e-08 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3832 | 2.3832 | 2.3832 | 0.0 | 86.03 Neigh | 0.0024688 | 0.0024688 | 0.0024688 | 0.0 | 0.09 Comm | 0.077659 | 0.077659 | 0.077659 | 0.0 | 2.80 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.00 Modify | 0.021183 | 0.021183 | 0.021183 | 0.0 | 0.76 Other | | 0.2854 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 796653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796653 -10.75496 -10.75496 4.4724987 -10.790444 10.343095 13.864845 -10.75496 0 796700 -10.755071 -10.755071 -0.10010862 -0.34358238 0.16176188 -0.11850536 -10.755071 0 796800 -10.755074 -10.755074 -0.099014751 -0.25453957 0.18932234 -0.23182703 -10.755074 0 796900 -10.755075 -10.755075 -0.015076057 0.026301878 -0.059371559 -0.01215849 -10.755075 0 797000 -10.755075 -10.755075 -0.0050160558 -0.018691601 -0.0022867684 0.0059302015 -10.755075 0 797100 -10.755075 -10.755075 0.012636758 0.034791444 0.017519422 -0.014400591 -10.755075 0 797200 -10.755075 -10.755075 0.010318923 0.0052443472 0.015428473 0.01028395 -10.755075 0 797233 -10.755075 -10.755075 0.00085068786 0.0011963371 0.00044390499 0.00091182153 -10.755075 0 Loop time of 3.75044 on 1 procs for 580 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7549596618 -10.7550746449 -10.7550746449 Force two-norm initial, final = 0.0542369 4.43579e-06 Force max component initial, final = 0.0363988 3.14198e-06 Final line search alpha, max atom move = 1 3.14198e-06 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2538 | 3.2538 | 3.2538 | 0.0 | 86.76 Neigh | 0.024743 | 0.024743 | 0.024743 | 0.0 | 0.66 Comm | 0.079282 | 0.079282 | 0.079282 | 0.0 | 2.11 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.03 Other | | 0.3912 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 797233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797233 -10.751314 -10.751314 5.1853397 -8.8325889 9.0125333 15.376075 -10.751314 0 797300 -10.751444 -10.751444 0.099164026 1.522579 0.37518465 -1.6002716 -10.751444 0 797400 -10.751447 -10.751447 -0.027560838 -0.075688241 -0.025090634 0.01809636 -10.751447 0 797500 -10.751447 -10.751447 -0.0091634096 -0.0025438188 -0.011177724 -0.013768686 -10.751447 0 797589 -10.751447 -10.751447 -0.00067615389 -0.00067425358 -0.00067887562 -0.00067533245 -10.751447 0 Loop time of 2.28758 on 1 procs for 356 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7513141774 -10.7514469306 -10.7514469306 Force two-norm initial, final = 0.0530839 3.18222e-06 Force max component initial, final = 0.0403722 1.78257e-06 Final line search alpha, max atom move = 1 1.78257e-06 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9185 | 1.9185 | 1.9185 | 0.0 | 83.87 Neigh | 0.044992 | 0.044992 | 0.044992 | 0.0 | 1.97 Comm | 0.070768 | 0.070768 | 0.070768 | 0.0 | 3.09 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.03 Other | | 0.2525 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 797589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797589 -10.747997 -10.747997 5.0071173 -6.8610175 7.3234798 14.558889 -10.747997 0 797600 -10.748084 -10.748084 -0.54221184 -7.9684523 0.39986115 5.9419557 -10.748084 0 797700 -10.748109 -10.748109 -0.62226064 -0.52788211 -0.33774498 -1.0011548 -10.748109 0 797800 -10.748112 -10.748112 0.047467124 0.1489937 -0.042301892 0.035709565 -10.748112 0 797900 -10.748112 -10.748112 0.070250882 0.16563947 -0.044645903 0.089759075 -10.748112 0 798000 -10.748112 -10.748112 -0.011819483 -0.013712689 -0.017060589 -0.0046851716 -10.748112 0 798100 -10.748112 -10.748112 -0.0091783739 0.015454357 -0.019463591 -0.023525888 -10.748112 0 798200 -10.748112 -10.748112 -1.9945633e-05 -0.00051810878 -0.00011218426 0.00057045614 -10.748112 0 798282 -10.748112 -10.748112 -0.00041358233 -0.00044137966 -0.00051753444 -0.00028183288 -10.748112 0 Loop time of 4.39974 on 1 procs for 693 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.747996885 -10.7481118774 -10.7481118774 Force two-norm initial, final = 0.0472636 2.05633e-06 Force max component initial, final = 0.0382332 1.35922e-06 Final line search alpha, max atom move = 1 1.35922e-06 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7536 | 3.7536 | 3.7536 | 0.0 | 85.31 Neigh | 0.038421 | 0.038421 | 0.038421 | 0.0 | 0.87 Comm | 0.10663 | 0.10663 | 0.10663 | 0.0 | 2.42 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.021731 | 0.021731 | 0.021731 | 0.0 | 0.49 Other | | 0.4792 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 798282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798282 -10.74534 -10.74534 4.0715482 -5.0393497 5.4445381 11.809456 -10.74534 0 798300 -10.745403 -10.745403 -1.3930812 -4.8865627 -0.13055963 0.83787878 -10.745403 0 798400 -10.745416 -10.745416 -0.037411647 -0.1596983 0.0080835625 0.039379797 -10.745416 0 798500 -10.745416 -10.745416 0.14914673 0.16786797 0.10408389 0.17548832 -10.745416 0 798600 -10.745416 -10.745416 -0.0052924804 0.0024875283 -0.0092212467 -0.0091437228 -10.745416 0 798700 -10.745416 -10.745416 0.0018627153 -0.0031349366 0.0018622226 0.0068608599 -10.745416 0 798800 -10.745416 -10.745416 -0.0017076554 0.0059597656 -0.0076951984 -0.0033875336 -10.745416 0 798900 -10.745416 -10.745416 7.5916728e-05 0.0002702562 -0.0041837273 0.0041412213 -10.745416 0 799000 -10.745416 -10.745416 0.00013541071 0.00015179446 0.00032695673 -7.2519066e-05 -10.745416 0 799100 -10.745416 -10.745416 0.00033885189 0.00048537324 0.00041151208 0.00011967034 -10.745416 0 799200 -10.745416 -10.745416 2.1220435e-05 -3.1231377e-05 5.8907869e-05 3.5984814e-05 -10.745416 0 799265 -10.745416 -10.745416 -3.6868559e-05 -6.3576871e-05 -5.7274919e-05 1.0246113e-05 -10.745416 0 Loop time of 6.28719 on 1 procs for 983 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 = -10.7453402593 -10.7454160587 -10.7454160587 Force two-norm initial, final = 0.0373181 2.40468e-07 Force max component initial, final = 0.0310182 1.67028e-07 Final line search alpha, max atom move = 1 1.67028e-07 Iterations, force evaluations = 983 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5889 | 5.5889 | 5.5889 | 0.0 | 88.89 Neigh | 0.025977 | 0.025977 | 0.025977 | 0.0 | 0.41 Comm | 0.12959 | 0.12959 | 0.12959 | 0.0 | 2.06 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.01 Modify | 0.0019743 | 0.0019743 | 0.0019743 | 0.0 | 0.03 Other | | 0.5404 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 799265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799265 -10.743536 -10.743536 2.7910699 -3.2392604 3.531998 8.080472 -10.743536 0 799300 -10.743568 -10.743568 -0.37634881 -0.62070533 -0.11866307 -0.38967804 -10.743568 0 799400 -10.743571 -10.743571 0.41865854 0.68304231 0.34501948 0.22791382 -10.743571 0 799500 -10.743572 -10.743572 -0.034667274 -0.017293782 -0.077464705 -0.0092433362 -10.743572 0 799600 -10.743572 -10.743572 0.043705797 0.027325861 0.042591871 0.061199659 -10.743572 0 799700 -10.743572 -10.743572 0.0016229199 0.0010152305 0.0015957398 0.0022577895 -10.743572 0 799800 -10.743572 -10.743572 -0.00011833408 -4.9216094e-05 -0.00017175008 -0.00013403607 -10.743572 0 799829 -10.743572 -10.743572 -9.1796791e-06 -0.00025958212 -3.962168e-05 0.00027166476 -10.743572 0 Loop time of 3.61062 on 1 procs for 564 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 = -10.7435359137 -10.7435720855 -10.7435720855 Force two-norm initial, final = 0.0251616 1.00201e-06 Force max component initial, final = 0.0212269 7.13628e-07 Final line search alpha, max atom move = 1 7.13628e-07 Iterations, force evaluations = 564 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9973 | 2.9973 | 2.9973 | 0.0 | 83.01 Neigh | 0.024381 | 0.024381 | 0.024381 | 0.0 | 0.68 Comm | 0.19345 | 0.19345 | 0.19345 | 0.0 | 5.36 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.03 Other | | 0.3942 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 799829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799829 -10.742694 -10.742694 1.5198121 -1.244985 1.6405213 4.1638999 -10.742694 0 799900 -10.742703 -10.742703 0.30569406 0.4130312 0.082895564 0.42115542 -10.742703 0 800000 -10.742704 -10.742704 -0.029087901 -0.066709447 -0.013388961 -0.0071652946 -10.742704 0 800100 -10.742704 -10.742704 0.0028825482 0.0043982244 0.0021241899 0.0021252304 -10.742704 0 800200 -10.742704 -10.742704 0.0016575347 0.00068312994 0.0035718973 0.00071757686 -10.742704 0 800300 -10.742704 -10.742704 0.00016645417 0.00011622773 0.00011041427 0.00027272052 -10.742704 0 800383 -10.742704 -10.742704 -0.00030364719 8.8207758e-05 -0.00015755387 -0.00084159545 -10.742704 0 Loop time of 3.55726 on 1 procs for 554 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 = -10.7426940723 -10.7427035549 -10.7427035549 Force two-norm initial, final = 0.0124515 2.2904e-06 Force max component initial, final = 0.0109394 2.21102e-06 Final line search alpha, max atom move = 1 2.21102e-06 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0312 | 3.0312 | 3.0312 | 0.0 | 85.21 Neigh | 0.043395 | 0.043395 | 0.043395 | 0.0 | 1.22 Comm | 0.22722 | 0.22722 | 0.22722 | 0.0 | 6.39 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.00 Modify | 0.021488 | 0.021488 | 0.021488 | 0.0 | 0.60 Other | | 0.2338 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 800383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800383 -10.742862 -10.742862 -0.024509091 0.42840418 -0.21159916 -0.29033229 -10.742862 0 800400 -10.742863 -10.742863 0.0380648 0.33629065 -0.13610316 -0.085993091 -10.742863 0 800500 -10.742863 -10.742863 0.020853905 -0.054086516 0.083434763 0.033213467 -10.742863 0 800600 -10.742863 -10.742863 0.0022616933 0.0023515226 -0.0022072688 0.0066408262 -10.742863 0 800700 -10.742863 -10.742863 0.0014913459 0.0051052362 0.0034797496 -0.004110948 -10.742863 0 800800 -10.742863 -10.742863 4.8649176e-05 -0.00019366261 0.00013692828 0.00020268186 -10.742863 0 800900 -10.742863 -10.742863 4.6286407e-05 4.6099324e-05 5.5206327e-05 3.7553569e-05 -10.742863 0 801000 -10.742863 -10.742863 2.8202678e-09 2.6585505e-08 -1.0727005e-08 -7.3976966e-09 -10.742863 0 801037 -10.742863 -10.742863 1.0259968e-08 2.5013554e-07 -5.4369527e-08 -1.6498611e-07 -10.742863 0 Loop time of 4.14878 on 1 procs for 654 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 = -10.742861977 -10.7428631953 -10.7428631953 Force two-norm initial, final = 0.00168913 8.05168e-10 Force max component initial, final = 0.00112557 6.57186e-10 Final line search alpha, max atom move = 1 6.57186e-10 Iterations, force evaluations = 654 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6895 | 3.6895 | 3.6895 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085314 | 0.085314 | 0.085314 | 0.0 | 2.06 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0015848 | 0.0015848 | 0.0015848 | 0.0 | 0.04 Other | | 0.3721 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 801037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801037 -10.744026 -10.744026 -1.726427 1.8136607 -2.0237024 -4.9692393 -10.744026 0 801100 -10.744039 -10.744039 -0.15612159 0.31254919 -0.11694053 -0.66397344 -10.744039 0 801200 -10.74404 -10.74404 0.01103931 0.012416187 0.01139399 0.0093077541 -10.74404 0 801300 -10.74404 -10.74404 -6.8126556e-05 -0.05217243 -0.0019733748 0.053941425 -10.74404 0 801400 -10.74404 -10.74404 0.00066145043 -0.00085346933 -0.0034025554 0.006240376 -10.74404 0 801500 -10.74404 -10.74404 -0.00016213971 -0.0001916043 -0.00015635371 -0.00013846111 -10.74404 0 801600 -10.74404 -10.74404 3.2875406e-08 -5.9055472e-08 5.7880152e-07 -4.2111983e-07 -10.74404 0 801647 -10.74404 -10.74404 1.8958369e-08 1.4853421e-08 9.9065914e-08 -5.7044228e-08 -10.74404 0 Loop time of 3.91017 on 1 procs for 610 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 = -10.7440256217 -10.7440395754 -10.7440395754 Force two-norm initial, final = 0.0151691 3.06537e-10 Force max component initial, final = 0.0130559 2.60267e-10 Final line search alpha, max atom move = 1 2.60267e-10 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3518 | 3.3518 | 3.3518 | 0.0 | 85.72 Neigh | 0.0032969 | 0.0032969 | 0.0032969 | 0.0 | 0.08 Comm | 0.13476 | 0.13476 | 0.13476 | 0.0 | 3.45 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.001267 | 0.001267 | 0.001267 | 0.0 | 0.03 Other | | 0.4188 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 801647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801647 -10.746118 -10.746118 -3.0815654 3.4613908 -3.8033301 -8.902757 -10.746118 0 801700 -10.746161 -10.746161 0.074242342 0.1213123 -0.045067481 0.14648221 -10.746161 0 801800 -10.746162 -10.746162 -0.025141579 -0.030840815 -0.037731092 -0.0068528309 -10.746162 0 801900 -10.746162 -10.746162 0.0052175408 -0.0067231902 -0.010718792 0.033094604 -10.746162 0 802000 -10.746162 -10.746162 -0.00011342682 0.00059242075 0.0090302143 -0.0099629155 -10.746162 0 802100 -10.746162 -10.746162 0.0035003109 0.0045715935 0.0025393062 0.0033900329 -10.746162 0 802200 -10.746162 -10.746162 0.00015127227 0.00066665492 0.00023120688 -0.00044404498 -10.746162 0 802300 -10.746162 -10.746162 -0.00063454181 -0.00042895298 -0.00024425491 -0.0012304176 -10.746162 0 802353 -10.746162 -10.746162 -9.6542795e-07 -1.6950557e-06 -2.1273541e-07 -9.8849269e-07 -10.746162 0 Loop time of 4.45839 on 1 procs for 706 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7461177125 -10.7461620085 -10.7461620085 Force two-norm initial, final = 0.0275149 9.72628e-08 Force max component initial, final = 0.0233891 2.10524e-08 Final line search alpha, max atom move = 0.5 1.05262e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.726 | 3.726 | 3.726 | 0.0 | 83.57 Neigh | 0.06644 | 0.06644 | 0.06644 | 0.0 | 1.49 Comm | 0.1458 | 0.1458 | 0.1458 | 0.0 | 3.27 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0014226 | 0.0014226 | 0.0014226 | 0.0 | 0.03 Other | | 0.5185 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 10 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802353 -10.749014 -10.749014 -4.2017591 5.1098653 -5.5460583 -12.169084 -10.749014 0 802400 -10.749096 -10.749096 0.020105439 -0.046372557 0.093296075 0.013392798 -10.749096 0 802500 -10.749098 -10.749098 -0.010084814 0.038880065 -0.090496378 0.021361871 -10.749098 0 802600 -10.749098 -10.749098 -0.037575348 -0.069652344 -0.1125591 0.069485397 -10.749098 0 802700 -10.749098 -10.749098 0.011610986 0.0014933704 0.024164041 0.0091755466 -10.749098 0 802800 -10.749098 -10.749098 -0.00045958162 0.01898748 -0.022356232 0.0019900066 -10.749098 0 802900 -10.749098 -10.749098 0.0044029465 0.011658609 -0.003894252 0.0054444823 -10.749098 0 803000 -10.749098 -10.749098 0.0054694422 0.0080229248 0.0034450536 0.0049403481 -10.749098 0 803100 -10.749098 -10.749098 0.00023500146 0.00035897433 0.0005996539 -0.00025362385 -10.749098 0 803200 -10.749098 -10.749098 1.2387865e-05 -6.8785617e-06 4.5568123e-05 -1.5259655e-06 -10.749098 0 803263 -10.749098 -10.749098 -1.4009238e-05 3.6479016e-05 -3.4072964e-05 -4.4433765e-05 -10.749098 0 Loop time of 5.82278 on 1 procs for 910 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7490142925 -10.7490981016 -10.7490981016 Force two-norm initial, final = 0.0382887 2.0527e-07 Force max component initial, final = 0.0319666 1.16727e-07 Final line search alpha, max atom move = 1 1.16727e-07 Iterations, force evaluations = 910 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0727 | 5.0727 | 5.0727 | 0.0 | 87.12 Neigh | 0.067162 | 0.067162 | 0.067162 | 0.0 | 1.15 Comm | 0.14697 | 0.14697 | 0.14697 | 0.0 | 2.52 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0017893 | 0.0017893 | 0.0017893 | 0.0 | 0.03 Other | | 0.5339 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 10 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803263 -10.752491 -10.752491 -4.9479809 6.7508072 -7.2236044 -14.371145 -10.752491 0 803300 -10.752604 -10.752604 -0.065855434 -0.052913353 -0.18698971 0.042336764 -10.752604 0 803400 -10.752609 -10.752609 -0.0017146667 -0.0070393792 -0.0081343316 0.010029711 -10.752609 0 803500 -10.75261 -10.75261 0.0010674296 -0.00054861908 -0.010285103 0.014036011 -10.75261 0 803600 -10.75261 -10.75261 0.00049108948 0.00042175841 0.00062724623 0.00042426381 -10.75261 0 803628 -10.75261 -10.75261 -2.0253965e-07 -2.479775e-06 2.4359763e-06 -5.6382021e-07 -10.75261 0 Loop time of 2.3377 on 1 procs for 365 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7524906462 -10.7526095278 -10.7526095278 Force two-norm initial, final = 0.0466049 3.53972e-08 Force max component initial, final = 0.0377453 8.68241e-09 Final line search alpha, max atom move = 0.5 4.34121e-09 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9201 | 1.9201 | 1.9201 | 0.0 | 82.14 Neigh | 0.044244 | 0.044244 | 0.044244 | 0.0 | 1.89 Comm | 0.11572 | 0.11572 | 0.11572 | 0.0 | 4.95 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.03 Other | | 0.2568 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 803628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803628 -10.756177 -10.756177 -5.1385197 8.3362338 -8.7674485 -14.984344 -10.756177 0 803700 -10.756308 -10.756308 0.80369712 0.59227279 0.70775997 1.1110586 -10.756308 0 803800 -10.756309 -10.756309 0.0066305774 -0.018531429 -0.015539994 0.053963155 -10.756309 0 803900 -10.756309 -10.756309 -0.036376558 -0.048941269 -0.051887714 -0.00830069 -10.756309 0 804000 -10.756309 -10.756309 -0.0030692348 -0.00061406409 -0.0014839743 -0.007109666 -10.756309 0 804100 -10.756309 -10.756309 0.0047337202 0.0055904451 0.009234251 -0.00062353549 -10.756309 0 804200 -10.756309 -10.756309 0.0014721019 -0.00041386048 1.1132773e-05 0.0048190333 -10.756309 0 804300 -10.756309 -10.756309 -0.0016471045 -0.0019763331 -0.0024082443 -0.0005567362 -10.756309 0 804364 -10.756309 -10.756309 -9.238211e-07 9.6252141e-06 -8.3675287e-06 -4.0291486e-06 -10.756309 0 Loop time of 4.65019 on 1 procs for 736 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7561769382 -10.7563089314 -10.7563089314 Force two-norm initial, final = 0.0513619 3.69167e-07 Force max component initial, final = 0.0393488 8.84497e-08 Final line search alpha, max atom move = 0.5 4.42249e-08 Iterations, force evaluations = 736 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9952 | 3.9952 | 3.9952 | 0.0 | 85.91 Neigh | 0.0064273 | 0.0064273 | 0.0064273 | 0.0 | 0.14 Comm | 0.12843 | 0.12843 | 0.12843 | 0.0 | 2.76 Output | 0.02168 | 0.02168 | 0.02168 | 0.0 | 0.47 Modify | 0.0014517 | 0.0014517 | 0.0014517 | 0.0 | 0.03 Other | | 0.497 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 804364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804364 -10.759519 -10.759519 -4.4587537 9.9868637 -10.036468 -13.326657 -10.759519 0 804400 -10.75962 -10.75962 0.091197406 0.11536697 -0.27186895 0.43009421 -10.75962 0 804500 -10.759627 -10.759627 -0.14045167 -0.48140765 -0.60788019 0.66793282 -10.759627 0 804600 -10.759628 -10.759628 -0.15107651 -0.2018841 -0.18539086 -0.065954561 -10.759628 0 804700 -10.759628 -10.759628 0.015146181 0.017821431 -0.01910731 0.046724421 -10.759628 0 804800 -10.759628 -10.759628 -0.025764296 -0.01639133 -0.029186547 -0.03171501 -10.759628 0 804900 -10.759628 -10.759628 0.0063730492 0.0082602696 0.0039756109 0.0068832671 -10.759628 0 805000 -10.759628 -10.759628 -3.7764387e-05 -3.7773878e-05 -4.9131274e-05 -2.6388009e-05 -10.759628 0 805086 -10.759628 -10.759628 5.0232934e-06 4.8189716e-06 5.1740296e-06 5.0768791e-06 -10.759628 0 Loop time of 4.64514 on 1 procs for 722 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7595194725 -10.7596279071 -10.7596279071 Force two-norm initial, final = 0.0516812 2.77874e-08 Force max component initial, final = 0.0349893 1.3585e-08 Final line search alpha, max atom move = 0.5 6.79251e-09 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7523 | 3.7523 | 3.7523 | 0.0 | 80.78 Neigh | 0.006665 | 0.006665 | 0.006665 | 0.0 | 0.14 Comm | 0.21159 | 0.21159 | 0.21159 | 0.0 | 4.56 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.001467 | 0.001467 | 0.001467 | 0.0 | 0.03 Other | | 0.6729 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 805086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805086 -10.761792 -10.761792 -2.7262538 11.446773 -10.857081 -8.7684534 -10.761792 0 805100 -10.761837 -10.761837 0.52866039 0.567542 0.66665498 0.35178419 -10.761837 0 805200 -10.761845 -10.761845 -0.03993408 -0.17951113 0.12221263 -0.062503742 -10.761845 0 805300 -10.761846 -10.761846 -0.1453592 -0.20353883 -0.055756186 -0.17678257 -10.761846 0 805400 -10.761846 -10.761846 -0.10039855 -0.13975732 -0.027550142 -0.13388821 -10.761846 0 805500 -10.761846 -10.761846 -0.0086028732 -0.002275753 -0.032042406 0.0085095397 -10.761846 0 805600 -10.761846 -10.761846 -0.0003257845 -0.00098918488 0.0022318326 -0.0022200012 -10.761846 0 805700 -10.761846 -10.761846 0.00031081131 0.00034183735 -9.2778075e-05 0.00068337465 -10.761846 0 805792 -10.761846 -10.761846 -1.4734152e-06 -1.368994e-06 -1.4053778e-07 -2.910714e-06 -10.761846 0 Loop time of 4.45824 on 1 procs for 706 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7617923199 -10.7618462748 -10.7618462748 Force two-norm initial, final = 0.0476908 2.39253e-07 Force max component initial, final = 0.030049 5.55284e-08 Final line search alpha, max atom move = 0.5 2.77642e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6198 | 3.6198 | 3.6198 | 0.0 | 81.19 Neigh | 0.023615 | 0.023615 | 0.023615 | 0.0 | 0.53 Comm | 0.20326 | 0.20326 | 0.20326 | 0.0 | 4.56 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0016911 | 0.0016911 | 0.0016911 | 0.0 | 0.04 Other | | 0.6096 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 805792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805792 -10.762131 -10.762131 -0.38457941 11.112443 -11.088616 -1.1775653 -10.762131 0 805800 -10.762142 -10.762142 -0.11746645 -0.26554968 -0.078195258 -0.0086544194 -10.762142 0 805900 -10.762144 -10.762144 -0.093135514 -0.13901294 -0.11049621 -0.029897396 -10.762144 0 806000 -10.762144 -10.762144 0.0029925364 0.044669135 -0.003333712 -0.032357813 -10.762144 0 806100 -10.762144 -10.762144 0.00096483791 -0.006116711 -0.029838894 0.038850119 -10.762144 0 806200 -10.762144 -10.762144 -0.00046897987 0.00085846646 0.00052118898 -0.0027865951 -10.762144 0 806300 -10.762144 -10.762144 -0.0001894383 -0.00073514752 -0.00053088693 0.00069771956 -10.762144 0 806325 -10.762144 -10.762144 -0.00030674478 -8.4408216e-05 0.00037902469 -0.0012148508 -10.762144 0 Loop time of 3.3964 on 1 procs for 533 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7621308359 -10.762143865 -10.762143865 Force two-norm initial, final = 0.0413601 3.35621e-06 Force max component initial, final = 0.0291687 3.18885e-06 Final line search alpha, max atom move = 1 3.18885e-06 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7915 | 2.7915 | 2.7915 | 0.0 | 82.19 Neigh | 0.021466 | 0.021466 | 0.021466 | 0.0 | 0.63 Comm | 0.15544 | 0.15544 | 0.15544 | 0.0 | 4.58 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.03 Other | | 0.4267 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 806325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806325 -10.75984 -10.75984 2.8870729 10.394535 -11.016081 9.2827643 -10.75984 0 806400 -10.759899 -10.759899 0.0079889859 0.017584277 -0.00032267178 0.0067053524 -10.759899 0 806500 -10.7599 -10.7599 0.059146709 0.021711915 0.10188066 0.053847552 -10.7599 0 806600 -10.7599 -10.7599 0.012670902 0.0017875077 0.02631477 0.0099104297 -10.7599 0 806700 -10.7599 -10.7599 0.00030158708 0.00040324836 0.00023406413 0.00026744876 -10.7599 0 806800 -10.7599 -10.7599 0.00079453576 -0.0002016555 0.0019147069 0.00067055588 -10.7599 0 806900 -10.7599 -10.7599 0.00064377453 0.001264748 0.00011262274 0.00055395284 -10.7599 0 807000 -10.7599 -10.7599 3.7778497e-05 2.3915447e-05 5.9503454e-05 2.9916591e-05 -10.7599 0 807043 -10.7599 -10.7599 9.6617404e-08 4.9296394e-06 1.1723158e-05 -1.6362945e-05 -10.7599 0 Loop time of 4.55657 on 1 procs for 718 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7598395313 -10.7598997543 -10.7598997543 Force two-norm initial, final = 0.0470127 1.38515e-07 Force max component initial, final = 0.0289154 4.29476e-08 Final line search alpha, max atom move = 0.5 2.14738e-08 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6131 | 3.6131 | 3.6131 | 0.0 | 79.29 Neigh | 0.067536 | 0.067536 | 0.067536 | 0.0 | 1.48 Comm | 0.1919 | 0.1919 | 0.1919 | 0.0 | 4.21 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.0014558 | 0.0014558 | 0.0014558 | 0.0 | 0.03 Other | | 0.6824 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807043 -10.754703 -10.754703 6.9705262 9.1761714 -9.6600741 21.395481 -10.754703 0 807100 -10.754948 -10.754948 -0.91764255 -0.70653759 -2.2195671 0.17317703 -10.754948 0 807200 -10.754954 -10.754954 -0.0078304718 -0.088875731 0.060745327 0.0046389882 -10.754954 0 807300 -10.754954 -10.754954 0.046367869 0.036322637 0.11421168 -0.011430706 -10.754954 0 807400 -10.754954 -10.754954 -0.0080762646 0.020144048 0.031957227 -0.076330069 -10.754954 0 807500 -10.754954 -10.754954 0.0018126727 -0.0012076399 0.0020301046 0.0046155534 -10.754954 0 807600 -10.754954 -10.754954 -0.0021080231 -0.001974049 -0.0017602644 -0.0025897559 -10.754954 0 807698 -10.754954 -10.754954 -0.0007899211 -0.00098031367 -0.00096627902 -0.00042317062 -10.754954 0 Loop time of 4.19935 on 1 procs for 655 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7547027234 -10.754954164 -10.754954164 Force two-norm initial, final = 0.0674603 4.04947e-06 Force max component initial, final = 0.056165 2.57367e-06 Final line search alpha, max atom move = 1 2.57367e-06 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6164 | 3.6164 | 3.6164 | 0.0 | 86.12 Neigh | 0.044214 | 0.044214 | 0.044214 | 0.0 | 1.05 Comm | 0.13112 | 0.13112 | 0.13112 | 0.0 | 3.12 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.03 Other | | 0.4061 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 807698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807698 -10.747143 -10.747143 10.625386 6.7075868 -7.6342371 32.802808 -10.747143 0 807700 -10.747175 -10.747175 0.5400318 2.0022999 3.1283843 -3.5105888 -10.747175 0 807800 -10.747689 -10.747689 0.12257668 0.11713435 0.12647936 0.12411632 -10.747689 0 807900 -10.747692 -10.747692 0.063984663 0.10829298 0.16944574 -0.085784731 -10.747692 0 808000 -10.747692 -10.747692 -0.0046846503 -0.034859578 -0.066029098 0.086834726 -10.747692 0 808100 -10.747692 -10.747692 0.0049732387 -0.016253381 0.0031516966 0.0280214 -10.747692 0 808200 -10.747692 -10.747692 0.0017310093 0.0080287877 -0.012880083 0.010044323 -10.747692 0 808300 -10.747692 -10.747692 -0.00057060661 0.0021399879 -0.0021829274 -0.0016688803 -10.747692 0 808400 -10.747692 -10.747692 -0.00017040404 -0.00027083221 0.00030605476 -0.00054643467 -10.747692 0 808500 -10.747692 -10.747692 -1.7809402e-05 -0.00011575965 -0.00013946215 0.0002017936 -10.747692 0 808593 -10.747692 -10.747692 3.0453602e-07 -3.6297896e-07 7.1133228e-07 5.6525475e-07 -10.747692 0 Loop time of 5.71069 on 1 procs for 895 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7471427438 -10.7476924614 -10.7476924614 Force two-norm initial, final = 0.0923225 4.84953e-09 Force max component initial, final = 0.0861296 1.86868e-09 Final line search alpha, max atom move = 1 1.86868e-09 Iterations, force evaluations = 895 1785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7542 | 4.7542 | 4.7542 | 0.0 | 83.25 Neigh | 0.066057 | 0.066057 | 0.066057 | 0.0 | 1.16 Comm | 0.181 | 0.181 | 0.181 | 0.0 | 3.17 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.0018172 | 0.0018172 | 0.0018172 | 0.0 | 0.03 Other | | 0.7073 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 808593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808593 -10.738057 -10.738057 13.504293 4.2889923 -5.3986868 41.622573 -10.738057 0 808600 -10.738636 -10.738636 2.0189707 2.0629568 1.9646117 2.0293437 -10.738636 0 808700 -10.7389 -10.7389 0.12334576 0.073545802 0.22656159 0.069929883 -10.7389 0 808800 -10.738901 -10.738901 0.1186936 0.26156876 0.014280281 0.080231771 -10.738901 0 808900 -10.738902 -10.738902 0.01829751 0.020558954 0.0098260259 0.024507549 -10.738902 0 809000 -10.738902 -10.738902 -2.9247995e-05 0.00056720196 0.0015317865 -0.0021867324 -10.738902 0 809100 -10.738902 -10.738902 -0.00015536281 -0.00024989641 -4.8534872e-05 -0.00016765717 -10.738902 0 809159 -10.738902 -10.738902 -3.2007066e-05 -2.1718163e-05 4.2676627e-05 -0.00011697966 -10.738902 0 Loop time of 3.68415 on 1 procs for 566 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7380573207 -10.7389015478 -10.7389015478 Force two-norm initial, final = 0.113553 3.34606e-07 Force max component initial, final = 0.109326 3.07215e-07 Final line search alpha, max atom move = 1 3.07215e-07 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.967 | 2.967 | 2.967 | 0.0 | 80.53 Neigh | 0.094207 | 0.094207 | 0.094207 | 0.0 | 2.56 Comm | 0.16069 | 0.16069 | 0.16069 | 0.0 | 4.36 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.03 Other | | 0.4609 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 809159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809159 -10.728427 -10.728427 14.922606 1.7974917 -3.65842 46.628747 -10.728427 0 809200 -10.729413 -10.729413 -2.2511165 -4.2724018 -0.42166703 -2.0592806 -10.729413 0 809300 -10.72945 -10.72945 -0.086391395 0.30837657 -0.48593395 -0.0816168 -10.72945 0 809400 -10.729451 -10.729451 -0.21430905 -0.26352418 -0.081665246 -0.29773774 -10.729451 0 809500 -10.729451 -10.729451 -0.041746383 -0.079156819 0.034480289 -0.080562618 -10.729451 0 809600 -10.729451 -10.729451 -0.014202042 -0.031110727 -0.020348471 0.0088530727 -10.729451 0 809700 -10.729451 -10.729451 0.0021086726 0.0017266125 0.0019973229 0.0026020822 -10.729451 0 809711 -10.729451 -10.729451 0.00073397339 0.00086917245 0.0011989466 0.00013380115 -10.729451 0 Loop time of 3.55868 on 1 procs for 552 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7284270555 -10.7294514163 -10.7294514163 Force two-norm initial, final = 0.125997 4.10598e-06 Force max component initial, final = 0.122533 3.15235e-06 Final line search alpha, max atom move = 1 3.15235e-06 Iterations, force evaluations = 552 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0317 | 3.0317 | 3.0317 | 0.0 | 85.19 Neigh | 0.0739 | 0.0739 | 0.0739 | 0.0 | 2.08 Comm | 0.10329 | 0.10329 | 0.10329 | 0.0 | 2.90 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.03 Other | | 0.3485 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 28 Dangerous builds = 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 : 809711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809711 -10.719018 -10.719018 15.166989 -0.19426088 -2.2979712 47.993198 -10.719018 0 809800 -10.720061 -10.720061 0.58299464 1.2016288 0.073896133 0.47345898 -10.720061 0 809900 -10.720066 -10.720066 -0.10371501 0.09421647 0.02354918 -0.42891068 -10.720066 0 810000 -10.720071 -10.720071 -0.23321773 -0.71327088 -0.059136902 0.07275458 -10.720071 0 810100 -10.720078 -10.720078 0.14037777 0.48267582 -0.51180651 0.45026399 -10.720078 0 810200 -10.720079 -10.720079 0.0061923027 -0.011811934 0.015108602 0.01528024 -10.720079 0 810300 -10.720079 -10.720079 0.0069373416 -0.00092109403 0.0088746207 0.012858498 -10.720079 0 810400 -10.720079 -10.720079 0.0014422405 -5.9688594e-05 0.00078630578 0.0036001044 -10.720079 0 810500 -10.720079 -10.720079 4.4989659e-05 -1.8506524e-05 1.6122593e-05 0.00013735291 -10.720079 0 810520 -10.720079 -10.720079 -0.00059295924 -0.00073245177 -0.00073294537 -0.00031348058 -10.720079 0 Loop time of 5.22377 on 1 procs for 809 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7190178066 -10.7200790303 -10.7200790303 Force two-norm initial, final = 0.129323 2.97798e-06 Force max component initial, final = 0.126188 1.92816e-06 Final line search alpha, max atom move = 1 1.92816e-06 Iterations, force evaluations = 809 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1838 | 4.1838 | 4.1838 | 0.0 | 80.09 Neigh | 0.050872 | 0.050872 | 0.050872 | 0.0 | 0.97 Comm | 0.18409 | 0.18409 | 0.18409 | 0.0 | 3.52 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.022133 | 0.022133 | 0.022133 | 0.0 | 0.42 Other | | 0.7826 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 810520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810520 -10.710306 -10.710306 14.5255 -1.5647591 -1.3320001 46.473261 -10.710306 0 810600 -10.711274 -10.711274 -0.93004874 -1.6069325 -1.2929053 0.10969155 -10.711274 0 810700 -10.711287 -10.711287 0.26860624 0.16031059 -0.1409145 0.78642262 -10.711287 0 810800 -10.711288 -10.711288 -0.15392877 -0.42526907 -0.17497543 0.13845819 -10.711288 0 810900 -10.711289 -10.711289 0.037629051 0.033365678 0.030797214 0.048724259 -10.711289 0 811000 -10.711289 -10.711289 0.032286958 0.035344089 0.037286024 0.024230763 -10.711289 0 811100 -10.711289 -10.711289 0.026818897 0.041751324 0.041482583 -0.0027772172 -10.711289 0 811200 -10.711289 -10.711289 0.010147746 0.031140005 0.033096898 -0.033793666 -10.711289 0 811300 -10.711289 -10.711289 6.8309113e-05 0.00033334285 0.00085914165 -0.00098755716 -10.711289 0 811348 -10.711289 -10.711289 4.9720299e-05 3.7172198e-05 0.00012190752 -9.9188211e-06 -10.711289 0 Loop time of 5.34691 on 1 procs for 828 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 = -10.7103062577 -10.7112894427 -10.7112894427 Force two-norm initial, final = 0.125183 3.77532e-07 Force max component initial, final = 0.122263 3.20885e-07 Final line search alpha, max atom move = 1 3.20885e-07 Iterations, force evaluations = 828 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5519 | 4.5519 | 4.5519 | 0.0 | 85.13 Neigh | 0.068616 | 0.068616 | 0.068616 | 0.0 | 1.28 Comm | 0.24036 | 0.24036 | 0.24036 | 0.0 | 4.50 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.022061 | 0.022061 | 0.022061 | 0.0 | 0.41 Other | | 0.4637 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 811348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811348 -10.702534 -10.702534 13.31923 -2.3494615 -0.68870547 42.995857 -10.702534 0 811400 -10.703345 -10.703345 -0.63526278 -0.075435987 -0.42917348 -1.4011789 -10.703345 0 811500 -10.703372 -10.703372 0.40967508 0.67649388 0.59706216 -0.044530796 -10.703372 0 811600 -10.703372 -10.703372 -0.077782168 -0.065865946 -0.051370132 -0.11611042 -10.703372 0 811700 -10.703372 -10.703372 -0.0072402477 -0.0097286228 -0.0084157002 -0.0035764201 -10.703372 0 811795 -10.703372 -10.703372 0.00014478872 0.00010935159 0.00012003397 0.00020498061 -10.703372 0 Loop time of 2.91317 on 1 procs for 447 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 = -10.70253374 -10.7033721081 -10.7033721081 Force two-norm initial, final = 0.115872 7.2737e-07 Force max component initial, final = 0.113181 5.39569e-07 Final line search alpha, max atom move = 1 5.39569e-07 Iterations, force evaluations = 447 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3706 | 2.3706 | 2.3706 | 0.0 | 81.37 Neigh | 0.12141 | 0.12141 | 0.12141 | 0.0 | 4.17 Comm | 0.11195 | 0.11195 | 0.11195 | 0.0 | 3.84 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.03 Other | | 0.3082 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 811795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811795 -10.703077 -10.703077 0.66025738 0.10358191 0.27763811 1.5995521 -10.703077 0 811800 -10.703077 -10.703077 -0.2159908 0.048191235 -0.23774369 -0.45841993 -10.703077 0 811900 -10.703078 -10.703078 0.034248648 -0.0030341624 0.11332799 -0.0075478873 -10.703078 0 812000 -10.703078 -10.703078 -0.0073365554 -0.019977606 0.0014451196 -0.0034771798 -10.703078 0 812100 -10.703078 -10.703078 0.0015943052 0.0041672554 0.0038994073 -0.0032837472 -10.703078 0 812200 -10.703078 -10.703078 0.0023594108 0.0029270945 0.0022803135 0.0018708243 -10.703078 0 812273 -10.703078 -10.703078 1.7539258e-05 3.6550829e-05 5.122736e-05 -3.5160415e-05 -10.703078 0 Loop time of 3.04485 on 1 procs for 478 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7030765577 -10.7030778592 -10.7030778592 Force two-norm initial, final = 0.00437474 2.21237e-07 Force max component initial, final = 0.00421303 1.3493e-07 Final line search alpha, max atom move = 1 1.3493e-07 Iterations, force evaluations = 478 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5004 | 2.5004 | 2.5004 | 0.0 | 82.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11944 | 0.11944 | 0.11944 | 0.0 | 3.92 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.03 Other | | 0.4238 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812273 -10.695507 -10.695507 11.595447 -3.1965147 -0.3082337 38.291089 -10.695507 0 812300 -10.696116 -10.696116 0.58988528 0.32982901 0.35880866 1.0810182 -10.696116 0 812400 -10.696173 -10.696173 0.080020414 0.23808536 -0.15318805 0.15516393 -10.696173 0 812500 -10.696173 -10.696173 0.01255425 0.063212341 0.062744705 -0.088294296 -10.696173 0 812600 -10.696174 -10.696174 0.070608802 0.066240526 0.10060791 0.044977975 -10.696174 0 812700 -10.696174 -10.696174 -0.00071887143 -0.0061829411 -0.0046252861 0.0086516129 -10.696174 0 812800 -10.696174 -10.696174 -0.00097278046 -0.00096875988 -0.00082443004 -0.0011251515 -10.696174 0 812900 -10.696174 -10.696174 -2.3854597e-05 0.00064123957 0.00039229663 -0.0011051 -10.696174 0 812979 -10.696174 -10.696174 3.599683e-08 8.535286e-07 -4.585914e-07 -2.8694672e-07 -10.696174 0 Loop time of 4.56892 on 1 procs for 706 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6955068342 -10.696173576 -10.696173576 Force two-norm initial, final = 0.103372 1.28384e-07 Force max component initial, final = 0.100857 2.55142e-08 Final line search alpha, max atom move = 0.5 1.27571e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8868 | 3.8868 | 3.8868 | 0.0 | 85.07 Neigh | 0.076533 | 0.076533 | 0.076533 | 0.0 | 1.68 Comm | 0.12476 | 0.12476 | 0.12476 | 0.0 | 2.73 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 0.03 Other | | 0.4792 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812979 -10.689839 -10.689839 10.496641 -2.3543619 -0.011353796 33.855639 -10.689839 0 813000 -10.690303 -10.690303 0.0099940689 -5.7456221 1.8906971 3.8849072 -10.690303 0 813100 -10.690349 -10.690349 0.65508813 0.34407922 0.97411126 0.64707391 -10.690349 0 813200 -10.690351 -10.690351 0.21515882 0.27671491 0.13308084 0.23568072 -10.690351 0 813300 -10.690352 -10.690352 0.045238278 0.015709609 -0.12860737 0.2486126 -10.690352 0 813400 -10.690354 -10.690354 -8.056334e-06 -0.0031410906 0.0024838081 0.00063311356 -10.690354 0 813500 -10.690354 -10.690354 -0.0004904544 0.0004083984 -0.00017419239 -0.0017055692 -10.690354 0 813595 -10.690354 -10.690354 0.00013646253 -3.3023916e-05 0.0001871753 0.00025523619 -10.690354 0 Loop time of 4.02531 on 1 procs for 616 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6898392613 -10.6903536661 -10.6903536661 Force two-norm initial, final = 0.0912418 8.6512e-07 Force max component initial, final = 0.0892208 6.72635e-07 Final line search alpha, max atom move = 1 6.72635e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3348 | 3.3348 | 3.3348 | 0.0 | 82.85 Neigh | 0.076909 | 0.076909 | 0.076909 | 0.0 | 1.91 Comm | 0.15585 | 0.15585 | 0.15585 | 0.0 | 3.87 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 0.03 Other | | 0.4563 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 813595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813595 -10.685228 -10.685228 8.5431673 -2.3619085 0.11158496 27.879825 -10.685228 0 813600 -10.685448 -10.685448 -18.54294 -16.773451 -18.034117 -20.821251 -10.685448 0 813700 -10.685583 -10.685583 -0.84402411 0.91842267 -0.84018558 -2.6103094 -10.685583 0 813800 -10.685587 -10.685587 -0.33678583 -0.37755425 0.13705341 -0.76985665 -10.685587 0 813900 -10.685588 -10.685588 -0.0024450154 -0.007217703 0.0056503135 -0.0057676569 -10.685588 0 814000 -10.685588 -10.685588 0.0022023837 0.0027054408 -0.0001958988 0.0040976092 -10.685588 0 814100 -10.685588 -10.685588 0.00011437087 0.00017525269 -0.00015901246 0.00032687238 -10.685588 0 814108 -10.685588 -10.685588 2.2925818e-05 1.8704751e-05 4.9388923e-05 6.8377902e-07 -10.685588 0 Loop time of 3.3214 on 1 procs for 513 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6852276286 -10.6855879843 -10.6855879843 Force two-norm initial, final = 0.0752534 1.70569e-07 Force max component initial, final = 0.0735083 1.30267e-07 Final line search alpha, max atom move = 1 1.30267e-07 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9617 | 2.9617 | 2.9617 | 0.0 | 89.17 Neigh | 0.065702 | 0.065702 | 0.065702 | 0.0 | 1.98 Comm | 0.08086 | 0.08086 | 0.08086 | 0.0 | 2.43 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.03 Other | | 0.212 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 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 : 814108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814108 -10.681576 -10.681576 6.4498167 -2.3648972 0.10767629 21.606671 -10.681576 0 814200 -10.6818 -10.6818 0.3074933 0.25482921 0.69602045 -0.02836975 -10.6818 0 814300 -10.681801 -10.681801 0.14062455 0.2095654 0.11674069 0.09556756 -10.681801 0 814400 -10.681801 -10.681801 0.096975868 0.072552816 0.10354426 0.11483053 -10.681801 0 814500 -10.681801 -10.681801 -0.00096749869 0.010034772 -0.010464899 -0.0024723698 -10.681801 0 814600 -10.681801 -10.681801 -0.0001638342 -0.01079436 0.0047011674 0.0056016895 -10.681801 0 814682 -10.681801 -10.681801 -0.00050354777 -0.00061498583 -0.00045760218 -0.0004380553 -10.681801 0 Loop time of 3.70397 on 1 procs for 574 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 = -10.6815755224 -10.681800807 -10.681800807 Force two-norm initial, final = 0.0585127 2.44474e-06 Force max component initial, final = 0.0569923 1.62274e-06 Final line search alpha, max atom move = 1 1.62274e-06 Iterations, force evaluations = 574 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.274 | 3.274 | 3.274 | 0.0 | 88.39 Neigh | 0.070837 | 0.070837 | 0.070837 | 0.0 | 1.91 Comm | 0.12346 | 0.12346 | 0.12346 | 0.0 | 3.33 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.03 Other | | 0.2343 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 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 : 814682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814682 -10.678803 -10.678803 4.8439096 -1.9119482 0.12441675 16.31926 -10.678803 0 814700 -10.678917 -10.678917 -0.8860236 -2.8361877 0.056994399 0.12112249 -10.678917 0 814800 -10.678933 -10.678933 0.054975975 -0.32828798 0.20117658 0.29203932 -10.678933 0 814900 -10.678934 -10.678934 0.14990104 0.19954233 0.27869695 -0.028536143 -10.678934 0 815000 -10.678934 -10.678934 -0.052012398 -0.090550501 -0.02183852 -0.043648174 -10.678934 0 815100 -10.678934 -10.678934 -0.002723749 -0.013502022 7.817295e-05 0.0052526024 -10.678934 0 815200 -10.678934 -10.678934 -0.007327645 -0.00076484814 -0.0041730806 -0.017045006 -10.678934 0 815300 -10.678934 -10.678934 -4.2982857e-05 0.00030572153 -0.00036356452 -7.1105582e-05 -10.678934 0 815400 -10.678934 -10.678934 -7.8109959e-05 1.3142378e-05 -0.00011049117 -0.00013698109 -10.678934 0 815500 -10.678934 -10.678934 9.7164041e-06 2.6440739e-05 8.4688505e-06 -5.7603768e-06 -10.678934 0 815600 -10.678934 -10.678934 1.2393146e-07 1.4114604e-07 8.982967e-08 1.4081866e-07 -10.678934 0 815686 -10.678934 -10.678934 2.1472988e-08 1.5966487e-08 1.4900332e-08 3.3552145e-08 -10.678934 0 Loop time of 6.37456 on 1 procs for 1004 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6788028938 -10.6789339255 -10.6789339255 Force two-norm initial, final = 0.0442417 1.14102e-10 Force max component initial, final = 0.0430596 8.85308e-11 Final line search alpha, max atom move = 1 8.85308e-11 Iterations, force evaluations = 1004 2005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.36 | 5.36 | 5.36 | 0.0 | 84.08 Neigh | 0.025777 | 0.025777 | 0.025777 | 0.0 | 0.40 Comm | 0.20169 | 0.20169 | 0.20169 | 0.0 | 3.16 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.01 Modify | 0.022449 | 0.022449 | 0.022449 | 0.0 | 0.35 Other | | 0.7643 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815686 -10.676875 -10.676875 3.5068547 -1.1949796 0.11629698 11.599247 -10.676875 0 815700 -10.676931 -10.676931 2.3613316 1.3618893 -0.75321135 6.4753168 -10.676931 0 815800 -10.676941 -10.676941 -0.12192288 0.064769002 -0.037497537 -0.39304012 -10.676941 0 815900 -10.676942 -10.676942 -0.028294099 0.042927172 -0.083128037 -0.044681432 -10.676942 0 816000 -10.676942 -10.676942 -0.0067295023 -0.0013336225 -0.024302635 0.0054477508 -10.676942 0 816100 -10.676942 -10.676942 -0.0059634093 -0.0096544283 -0.010767372 0.0025315723 -10.676942 0 816200 -10.676942 -10.676942 -0.00060094245 -0.0017162562 -0.0015055507 0.0014189796 -10.676942 0 816300 -10.676942 -10.676942 -0.0003739251 -0.0016609248 -0.0019496032 0.0024887527 -10.676942 0 816400 -10.676942 -10.676942 8.1086395e-05 2.604344e-05 0.00028761948 -7.040374e-05 -10.676942 0 816500 -10.676942 -10.676942 1.7920265e-06 1.5384984e-06 1.231053e-06 2.6065282e-06 -10.676942 0 816572 -10.676942 -10.676942 -4.6225211e-09 -2.2247e-08 -3.7143566e-10 8.7508726e-09 -10.676942 0 Loop time of 5.60004 on 1 procs for 886 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6768753058 -10.6769415998 -10.6769415998 Force two-norm initial, final = 0.0313848 7.63594e-11 Force max component initial, final = 0.0306132 5.87268e-11 Final line search alpha, max atom move = 0.5 2.93634e-11 Iterations, force evaluations = 886 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7744 | 4.7744 | 4.7744 | 0.0 | 85.26 Neigh | 0.025719 | 0.025719 | 0.025719 | 0.0 | 0.46 Comm | 0.19088 | 0.19088 | 0.19088 | 0.0 | 3.41 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Modify | 0.042664 | 0.042664 | 0.042664 | 0.0 | 0.76 Other | | 0.5661 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 Neighbor list builds = 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 : 816572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816572 -10.675767 -10.675767 2.2199882 -0.31453968 0.21279698 6.7617073 -10.675767 0 816600 -10.675789 -10.675789 0.079337618 0.084209798 -0.03442234 0.1882254 -10.675789 0 816700 -10.67579 -10.67579 0.032253982 0.078021666 0.039176963 -0.020436684 -10.67579 0 816800 -10.67579 -10.67579 0.032422199 0.089434866 0.015050514 -0.0072187835 -10.67579 0 816900 -10.67579 -10.67579 0.0032478843 0.00018069778 0.0029758845 0.0065870705 -10.67579 0 817000 -10.67579 -10.67579 -0.00056513411 0.0011595923 -4.3394025e-05 -0.0028116006 -10.67579 0 817004 -10.67579 -10.67579 6.637082e-05 2.0690426e-05 0.00032962 -0.00015119797 -10.67579 0 Loop time of 2.80151 on 1 procs for 432 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 = -10.6757667999 -10.6757901133 -10.6757901133 Force two-norm initial, final = 0.0182368 1.12115e-06 Force max component initial, final = 0.0178491 8.70195e-07 Final line search alpha, max atom move = 1 8.70195e-07 Iterations, force evaluations = 432 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3106 | 2.3106 | 2.3106 | 0.0 | 82.48 Neigh | 0.023662 | 0.023662 | 0.023662 | 0.0 | 0.84 Comm | 0.15502 | 0.15502 | 0.15502 | 0.0 | 5.53 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.03 Other | | 0.3112 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 Neighbor list builds = 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 : 817004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817004 -10.675474 -10.675474 0.74897507 0.15379047 0.1560133 1.9371214 -10.675474 0 817100 -10.675477 -10.675477 0.012640012 0.11390214 -0.11356278 0.037580684 -10.675477 0 817200 -10.675477 -10.675477 0.026419655 0.043836017 0.056180241 -0.020757294 -10.675477 0 817300 -10.675477 -10.675477 0.0051197076 -0.0095548171 0.029094606 -0.0041806663 -10.675477 0 817400 -10.675477 -10.675477 -0.002131333 -0.0024414975 -0.0036792762 -0.00027322522 -10.675477 0 817500 -10.675477 -10.675477 0.002282868 0.0028445222 0.001695055 0.0023090267 -10.675477 0 817600 -10.675477 -10.675477 0.001449101 0.0031495913 -0.0017088233 0.002906535 -10.675477 0 817700 -10.675477 -10.675477 0.0001480523 0.00055676485 -0.00035221228 0.00023960433 -10.675477 0 817713 -10.675477 -10.675477 -5.7258732e-07 -2.3884832e-05 2.0667668e-05 1.4994015e-06 -10.675477 0 Loop time of 4.44505 on 1 procs for 709 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6754743232 -10.6754772503 -10.6754772503 Force two-norm initial, final = 0.00530012 3.37821e-07 Force max component initial, final = 0.00511406 7.58723e-08 Final line search alpha, max atom move = 0.5 3.79361e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.76 | 3.76 | 3.76 | 0.0 | 84.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12428 | 0.12428 | 0.12428 | 0.0 | 2.80 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0016706 | 0.0016706 | 0.0016706 | 0.0 | 0.04 Other | | 0.5588 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817713 -10.675974 -10.675974 -1.1661494 -0.26303199 -0.19800292 -3.0374134 -10.675974 0 817800 -10.67598 -10.67598 0.13636154 0.22798972 -0.083450042 0.26454494 -10.67598 0 817900 -10.67598 -10.67598 0.046792345 0.12825437 0.013648578 -0.0015259126 -10.67598 0 818000 -10.67598 -10.67598 0.011662977 0.030185725 -0.0046050226 0.0094082274 -10.67598 0 818100 -10.67598 -10.67598 0.0040320318 0.0062301477 0.0019742869 0.0038916607 -10.67598 0 818200 -10.67598 -10.67598 0.0001164597 9.497073e-05 0.00070579412 -0.00045138574 -10.67598 0 818221 -10.67598 -10.67598 -0.00010293958 -8.5455334e-05 -0.00013487063 -8.8492785e-05 -10.67598 0 Loop time of 3.22621 on 1 procs for 508 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 = -10.6759741878 -10.6759798656 -10.6759798656 Force two-norm initial, final = 0.00825154 5.90234e-07 Force max component initial, final = 0.00801916 3.56057e-07 Final line search alpha, max atom move = 1 3.56057e-07 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8676 | 2.8676 | 2.8676 | 0.0 | 88.88 Neigh | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.03 Comm | 0.058854 | 0.058854 | 0.058854 | 0.0 | 1.82 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.03 Other | | 0.2975 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 Neighbor list builds = 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 : 818221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818221 -10.677295 -10.677295 -2.3763934 0.53487643 -0.13074681 -7.5333098 -10.677295 0 818300 -10.677325 -10.677325 0.036547444 0.023939032 0.071887126 0.013816172 -10.677325 0 818400 -10.677325 -10.677325 0.0047074876 0.0048558872 0.001510639 0.0077559365 -10.677325 0 818463 -10.677325 -10.677325 -0.00010215815 -1.8153127e-05 -9.7722193e-05 -0.00019059914 -10.677325 0 Loop time of 1.51628 on 1 procs for 242 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6772946925 -10.677324855 -10.677324855 Force two-norm initial, final = 0.0203362 1.04609e-06 Force max component initial, final = 0.0198877 5.03171e-07 Final line search alpha, max atom move = 1 5.03171e-07 Iterations, force evaluations = 242 483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3609 | 1.3609 | 1.3609 | 0.0 | 89.75 Neigh | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.07 Comm | 0.069885 | 0.069885 | 0.069885 | 0.0 | 4.61 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.04 Other | | 0.0838 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 Neighbor list builds = 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 : 818463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818463 -10.679438 -10.679438 -3.6422763 1.166082 -0.090934883 -12.001976 -10.679438 0 818500 -10.67951 -10.67951 0.046609093 0.027866188 -0.25873862 0.37069971 -10.67951 0 818600 -10.679513 -10.679513 -0.080698891 -0.097664762 -0.090856807 -0.053575104 -10.679513 0 818700 -10.679514 -10.679514 0.089083443 0.035144011 0.045699611 0.18640671 -10.679514 0 818800 -10.679514 -10.679514 0.032656964 0.063169044 0.13815831 -0.10335647 -10.679514 0 818900 -10.679514 -10.679514 -0.016821023 -0.011614329 -0.017565162 -0.021283578 -10.679514 0 819000 -10.679514 -10.679514 0.0080384741 0.021463758 0.027251505 -0.02459984 -10.679514 0 819100 -10.679514 -10.679514 0.0002402985 0.0033929843 0.0040070841 -0.0066791729 -10.679514 0 819200 -10.679514 -10.679514 -8.002064e-07 0.00013284477 -5.8766224e-06 -0.00012936877 -10.679514 0 819259 -10.679514 -10.679514 -5.1061313e-05 -2.9095718e-05 -7.9198343e-06 -0.00011616839 -10.679514 0 Loop time of 5.06705 on 1 procs for 796 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 = -10.6794376749 -10.6795142165 -10.6795142165 Force two-norm initial, final = 0.0324538 3.24761e-07 Force max component initial, final = 0.0316808 3.06639e-07 Final line search alpha, max atom move = 1 3.06639e-07 Iterations, force evaluations = 796 1589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4796 | 4.4796 | 4.4796 | 0.0 | 88.41 Neigh | 0.024881 | 0.024881 | 0.024881 | 0.0 | 0.49 Comm | 0.10708 | 0.10708 | 0.10708 | 0.0 | 2.11 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0015197 | 0.0015197 | 0.0015197 | 0.0 | 0.03 Other | | 0.4537 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14605 ave 14605 max 14605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14605 Ave neighs/atom = 125.905 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 : 819259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819259 -10.682438 -10.682438 -5.0004608 1.5724889 -0.098055701 -16.475816 -10.682438 0 819300 -10.682576 -10.682576 -0.24225331 -0.53033524 0.44736955 -0.64379422 -10.682576 0 819400 -10.682583 -10.682583 0.16168189 -0.023378258 0.26859402 0.2398299 -10.682583 0 819500 -10.682583 -10.682583 0.077939439 0.099630887 0.052072192 0.082115239 -10.682583 0 819600 -10.682583 -10.682583 0.0067757736 0.0063760022 0.009807814 0.0041435045 -10.682583 0 819700 -10.682583 -10.682583 -0.0025450504 -0.0020629383 -0.0029378254 -0.0026343876 -10.682583 0 819800 -10.682583 -10.682583 0.0062752014 0.0074597227 0.0050755086 0.0062903728 -10.682583 0 819900 -10.682583 -10.682583 -0.00097792332 -0.00091436104 -0.0012717822 -0.00074762669 -10.682583 0 820000 -10.682583 -10.682583 0.00017764031 0.00035587276 1.4743827e-05 0.00016230434 -10.682583 0 820048 -10.682583 -10.682583 2.3913636e-05 1.8064607e-05 1.1629162e-05 4.2047141e-05 -10.682583 0 Loop time of 5.01699 on 1 procs for 789 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6824375116 -10.6825831653 -10.6825831653 Force two-norm initial, final = 0.0445384 1.60217e-07 Force max component initial, final = 0.0434813 1.10965e-07 Final line search alpha, max atom move = 1 1.10965e-07 Iterations, force evaluations = 789 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4704 | 4.4704 | 4.4704 | 0.0 | 89.11 Neigh | 0.022151 | 0.022151 | 0.022151 | 0.0 | 0.44 Comm | 0.12916 | 0.12916 | 0.12916 | 0.0 | 2.57 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.0015676 | 0.0015676 | 0.0015676 | 0.0 | 0.03 Other | | 0.3934 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820048 -10.686342 -10.686342 -6.3562393 1.9091091 -0.080750574 -20.897076 -10.686342 0 820100 -10.686569 -10.686569 -1.5498894 -2.3846984 0.95787143 -3.2228413 -10.686569 0 820200 -10.686578 -10.686578 -0.11812884 -0.06069006 -0.22927034 -0.064426134 -10.686578 0 820300 -10.686579 -10.686579 -0.062133928 0.041852046 -0.14570971 -0.08254412 -10.686579 0 820400 -10.686579 -10.686579 0.13662762 0.11680441 0.19011974 0.10295872 -10.686579 0 820500 -10.686579 -10.686579 -0.012610827 -0.0025422603 -0.016299794 -0.018990426 -10.686579 0 820531 -10.686579 -10.686579 0.00066105349 0.00038809281 0.0013102697 0.00028479793 -10.686579 0 Loop time of 3.13433 on 1 procs for 483 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6863415781 -10.6865789457 -10.6865789457 Force two-norm initial, final = 0.0564655 4.77636e-06 Force max component initial, final = 0.0551343 3.45593e-06 Final line search alpha, max atom move = 1 3.45593e-06 Iterations, force evaluations = 483 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7082 | 2.7082 | 2.7082 | 0.0 | 86.40 Neigh | 0.028637 | 0.028637 | 0.028637 | 0.0 | 0.91 Comm | 0.075716 | 0.075716 | 0.075716 | 0.0 | 2.42 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.03 Other | | 0.3207 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 820531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820531 -10.691201 -10.691201 -7.7022859 2.1474883 -0.022469673 -25.231877 -10.691201 0 820600 -10.691529 -10.691529 0.04321356 -1.305381 0.93255246 0.50246919 -10.691529 0 820700 -10.691546 -10.691546 -0.060591258 -1.0638155 0.71343575 0.16860594 -10.691546 0 820800 -10.691551 -10.691551 0.029553546 0.12685627 -0.12914814 0.090952509 -10.691551 0 820900 -10.691552 -10.691552 -0.14849589 -0.1926302 -0.18665245 -0.066205014 -10.691552 0 821000 -10.691552 -10.691552 -0.014774231 -0.017577425 -0.01954011 -0.0072051574 -10.691552 0 821100 -10.691552 -10.691552 -0.00060615299 -0.012712531 -0.02829057 0.039184642 -10.691552 0 821200 -10.691552 -10.691552 0.00045184129 0.0001648346 -8.3961428e-05 0.0012746507 -10.691552 0 821300 -10.691552 -10.691552 8.3098019e-05 -7.8832805e-06 0.00016939249 8.7784843e-05 -10.691552 0 821380 -10.691552 -10.691552 4.9938735e-05 5.9249494e-05 2.6672179e-05 6.3894532e-05 -10.691552 0 Loop time of 5.46655 on 1 procs for 849 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.691200628 -10.6915516653 -10.6915516653 Force two-norm initial, final = 0.0681394 2.47424e-07 Force max component initial, final = 0.0665479 1.68518e-07 Final line search alpha, max atom move = 1 1.68518e-07 Iterations, force evaluations = 849 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6355 | 4.6355 | 4.6355 | 0.0 | 84.80 Neigh | 0.031225 | 0.031225 | 0.031225 | 0.0 | 0.57 Comm | 0.15443 | 0.15443 | 0.15443 | 0.0 | 2.83 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0017061 | 0.0017061 | 0.0017061 | 0.0 | 0.03 Other | | 0.6434 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 821380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821380 -10.697061 -10.697061 -9.1239469 2.3894172 -0.027710013 -29.733548 -10.697061 0 821400 -10.697472 -10.697472 3.9768496 11.321462 2.2148983 -1.6058119 -10.697472 0 821500 -10.697544 -10.697544 0.089476088 -0.34623329 0.87238876 -0.25772721 -10.697544 0 821600 -10.697546 -10.697546 0.032354266 -0.26781906 0.18328998 0.18159187 -10.697546 0 821700 -10.697548 -10.697548 0.13127013 0.41724928 -0.14192411 0.11848523 -10.697548 0 821800 -10.69755 -10.69755 0.097678843 0.060664445 -0.088886879 0.32125896 -10.69755 0 821900 -10.69755 -10.69755 -0.036808069 -0.012261179 -0.050566063 -0.047596965 -10.69755 0 822000 -10.69755 -10.69755 -0.018923738 -0.009415965 -0.033978251 -0.013376998 -10.69755 0 822100 -10.69755 -10.69755 -0.0024990472 -0.0041514027 -0.0013317579 -0.0020139811 -10.69755 0 822200 -10.69755 -10.69755 4.7457284e-06 -4.6714544e-05 4.5266387e-05 1.5685343e-05 -10.69755 0 822268 -10.69755 -10.69755 5.0606918e-06 -4.8153253e-06 1.3389573e-05 6.6078275e-06 -10.69755 0 Loop time of 5.72156 on 1 procs for 888 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 = -10.6970608529 -10.697550275 -10.697550275 Force two-norm initial, final = 0.0802344 4.14263e-08 Force max component initial, final = 0.078388 3.52846e-08 Final line search alpha, max atom move = 1 3.52846e-08 Iterations, force evaluations = 888 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0129 | 5.0129 | 5.0129 | 0.0 | 87.61 Neigh | 0.049654 | 0.049654 | 0.049654 | 0.0 | 0.87 Comm | 0.18414 | 0.18414 | 0.18414 | 0.0 | 3.22 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.022169 | 0.022169 | 0.022169 | 0.0 | 0.39 Other | | 0.4525 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 24 Dangerous builds = 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 : 822268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822268 -10.703996 -10.703996 -10.441827 2.240061 0.16412932 -33.729673 -10.703996 0 822300 -10.704585 -10.704585 0.51055702 0.46513082 0.53054286 0.53599738 -10.704585 0 822400 -10.704636 -10.704636 -0.045727078 -0.17014515 0.26371285 -0.23074894 -10.704636 0 822500 -10.704636 -10.704636 0.0007684571 -0.0045695251 -0.0011181065 0.0079930029 -10.704636 0 822600 -10.704636 -10.704636 0.00035480647 0.0018444885 -0.0031971648 0.0024170957 -10.704636 0 822700 -10.704636 -10.704636 3.1323239e-05 0.00089983116 4.0143227e-05 -0.00084600467 -10.704636 0 822800 -10.704636 -10.704636 1.2134761e-05 6.1618882e-05 -5.9270232e-06 -1.9287575e-05 -10.704636 0 822898 -10.704636 -10.704636 1.0513193e-07 -2.0866798e-06 1.1993481e-06 1.2027275e-06 -10.704636 0 Loop time of 4.17039 on 1 procs for 630 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7039964844 -10.7046361336 -10.7046361336 Force two-norm initial, final = 0.0909271 1.40059e-08 Force max component initial, final = 0.0888793 5.49499e-09 Final line search alpha, max atom move = 1 5.49499e-09 Iterations, force evaluations = 630 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5433 | 3.5433 | 3.5433 | 0.0 | 84.96 Neigh | 0.10041 | 0.10041 | 0.10041 | 0.0 | 2.41 Comm | 0.14039 | 0.14039 | 0.14039 | 0.0 | 3.37 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.03 Other | | 0.3849 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822898 -10.711968 -10.711968 -11.300594 1.8162249 0.7506241 -36.46863 -10.711968 0 822900 -10.712004 -10.712004 -3.7131705 -5.1742799 -5.2678387 -0.69739302 -10.712004 0 823000 -10.712741 -10.712741 0.015895873 -0.14079866 -0.069001648 0.25748793 -10.712741 0 823100 -10.712743 -10.712743 -0.0017891159 0.003754488 -0.0035932691 -0.0055285664 -10.712743 0 823200 -10.712743 -10.712743 0.00042151349 0.0071555032 -0.0044717324 -0.0014192304 -10.712743 0 823300 -10.712743 -10.712743 -0.0014014203 -0.000167648 -0.0027119953 -0.0013246175 -10.712743 0 823400 -10.712743 -10.712743 -0.0014337739 -0.0013983883 -0.0034356945 0.00053276106 -10.712743 0 823500 -10.712743 -10.712743 0.00010599975 8.2967853e-05 0.00027552477 -4.0493372e-05 -10.712743 0 823513 -10.712743 -10.712743 -3.7980617e-05 -1.1580884e-05 -5.8143797e-05 -4.4217169e-05 -10.712743 0 Loop time of 4.09427 on 1 procs for 615 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7119681118 -10.7127427653 -10.7127427653 Force two-norm initial, final = 0.0983005 2.11829e-07 Force max component initial, final = 0.0960439 1.5305e-07 Final line search alpha, max atom move = 1 1.5305e-07 Iterations, force evaluations = 615 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3405 | 3.3405 | 3.3405 | 0.0 | 81.59 Neigh | 0.16078 | 0.16078 | 0.16078 | 0.0 | 3.93 Comm | 0.18456 | 0.18456 | 0.18456 | 0.0 | 4.51 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.021584 | 0.021584 | 0.021584 | 0.0 | 0.53 Other | | 0.3866 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 36 Dangerous builds = 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 : 823513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823513 -10.720798 -10.720798 -12.149155 1.0921891 1.3144406 -38.854094 -10.720798 0 823600 -10.721651 -10.721651 1.2714711 0.011209846 0.57727391 3.2259297 -10.721651 0 823700 -10.721674 -10.721674 1.2376996 0.99881463 1.4677025 1.2465816 -10.721674 0 823800 -10.721681 -10.721681 -0.48703822 -0.21675291 -0.37005369 -0.87430805 -10.721681 0 823900 -10.721685 -10.721685 0.2371222 0.25095604 0.3034921 0.15691845 -10.721685 0 824000 -10.721686 -10.721686 -0.015347203 -0.00302373 0.0071964007 -0.050214279 -10.721686 0 824100 -10.721686 -10.721686 -0.024172373 -0.11738844 0.030747578 0.014123741 -10.721686 0 824200 -10.721686 -10.721686 0.0084296157 0.0094806261 0.0084445752 0.0073636459 -10.721686 0 824300 -10.721686 -10.721686 0.0010552043 0.0010003045 -0.00014862854 0.002313937 -10.721686 0 824312 -10.721686 -10.721686 0.00025759843 0.00048488956 0.00014862931 0.00013927644 -10.721686 0 Loop time of 5.37188 on 1 procs for 799 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 = -10.7207976395 -10.7216857715 -10.7216857715 Force two-norm initial, final = 0.104689 1.50024e-06 Force max component initial, final = 0.102267 1.27534e-06 Final line search alpha, max atom move = 1 1.27534e-06 Iterations, force evaluations = 799 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3807 | 4.3807 | 4.3807 | 0.0 | 81.55 Neigh | 0.24492 | 0.24492 | 0.24492 | 0.0 | 4.56 Comm | 0.15074 | 0.15074 | 0.15074 | 0.0 | 2.81 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0015464 | 0.0015464 | 0.0015464 | 0.0 | 0.03 Other | | 0.5937 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 824312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824312 -10.730204 -10.730204 -12.154628 0.14397584 2.4191013 -39.026962 -10.730204 0 824400 -10.731137 -10.731137 -1.0776739 -0.52806799 -1.4400648 -1.264889 -10.731137 0 824500 -10.73114 -10.73114 0.014412807 0.1275707 0.14282078 -0.22715305 -10.73114 0 824600 -10.73114 -10.73114 0.030231564 -0.016478346 -0.073584677 0.18075772 -10.73114 0 824700 -10.73114 -10.73114 -0.094714577 -0.11197196 -0.13824393 -0.033927839 -10.73114 0 824800 -10.73114 -10.73114 -0.0019922454 -0.0021644114 -0.0031793192 -0.00063300564 -10.73114 0 824900 -10.73114 -10.73114 -0.00010551164 -0.00011045911 -0.00017935607 -2.6719749e-05 -10.73114 0 824982 -10.73114 -10.73114 2.2050055e-05 1.7928554e-05 2.369138e-05 2.453023e-05 -10.73114 0 Loop time of 4.42307 on 1 procs for 670 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.730204197 -10.7311403411 -10.7311403411 Force two-norm initial, final = 0.105332 1.14571e-07 Force max component initial, final = 0.102661 6.45335e-08 Final line search alpha, max atom move = 1 6.45335e-08 Iterations, force evaluations = 670 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7942 | 3.7942 | 3.7942 | 0.0 | 85.78 Neigh | 0.082731 | 0.082731 | 0.082731 | 0.0 | 1.87 Comm | 0.16485 | 0.16485 | 0.16485 | 0.0 | 3.73 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.017576 | 0.017576 | 0.017576 | 0.0 | 0.40 Other | | 0.3635 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824982 -10.739681 -10.739681 -11.903899 -1.5483369 3.6366003 -37.79996 -10.739681 0 825000 -10.740401 -10.740401 -6.5032378 -10.649141 -8.4370474 -0.42352463 -10.740401 0 825100 -10.74056 -10.74056 -0.16991075 -0.34960588 0.15445533 -0.31458168 -10.74056 0 825200 -10.740561 -10.740561 -0.061360246 0.062248853 -0.1477771 -0.098552487 -10.740561 0 825300 -10.740561 -10.740561 -0.056499199 -0.14405121 -0.15102932 0.12558294 -10.740561 0 825400 -10.740562 -10.740562 -0.010528321 0.033646644 -0.020519114 -0.044712494 -10.740562 0 825500 -10.740562 -10.740562 -0.015086793 -0.023250621 0.0083494145 -0.030359172 -10.740562 0 825600 -10.740562 -10.740562 -0.00031714771 -0.00023126436 3.5738892e-05 -0.00075591766 -10.740562 0 825700 -10.740562 -10.740562 -8.2794344e-05 -0.00016604714 -0.00021495752 0.00013262163 -10.740562 0 825800 -10.740562 -10.740562 1.5860371e-05 1.9284938e-05 6.4740799e-06 2.1822094e-05 -10.740562 0 825900 -10.740562 -10.740562 -5.538012e-06 -3.3941245e-06 -8.1266539e-06 -5.0932578e-06 -10.740562 0 826000 -10.740562 -10.740562 1.9756972e-07 4.5853107e-07 1.1497814e-07 1.9199953e-08 -10.740562 0 826078 -10.740562 -10.740562 7.4216503e-10 9.1220145e-09 4.0680626e-09 -1.0963582e-08 -10.740562 0 Loop time of 7.0704 on 1 procs for 1096 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7396806332 -10.7405620261 -10.7405620261 Force two-norm initial, final = 0.102387 5.32249e-11 Force max component initial, final = 0.0993755 2.88269e-11 Final line search alpha, max atom move = 1 2.88269e-11 Iterations, force evaluations = 1096 2185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7189 | 5.7189 | 5.7189 | 0.0 | 80.88 Neigh | 0.16674 | 0.16674 | 0.16674 | 0.0 | 2.36 Comm | 0.25061 | 0.25061 | 0.25061 | 0.0 | 3.54 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.01 Modify | 0.002177 | 0.002177 | 0.002177 | 0.0 | 0.03 Other | | 0.9316 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826078 -10.748466 -10.748466 -10.943944 -3.8457215 5.1277689 -34.11388 -10.748466 0 826100 -10.749085 -10.749085 3.0282359 -0.26013534 2.8127488 6.5320942 -10.749085 0 826200 -10.749156 -10.749156 0.31456598 -0.17738235 -0.60453675 1.725617 -10.749156 0 826300 -10.749172 -10.749172 0.32709008 0.020100908 0.63399078 0.32717856 -10.749172 0 826400 -10.749175 -10.749175 0.21444173 0.03588257 0.6577255 -0.050282888 -10.749175 0 826500 -10.749178 -10.749178 0.051009863 0.12965608 0.020541425 0.002832089 -10.749178 0 826600 -10.749178 -10.749178 0.017699423 -0.0059783404 0.02423661 0.034840001 -10.749178 0 826700 -10.749178 -10.749178 0.010998566 0.013280551 0.0014174354 0.018297713 -10.749178 0 826800 -10.749178 -10.749178 0.0054044162 0.0049939963 -0.00070002325 0.011919276 -10.749178 0 826900 -10.749178 -10.749178 0.0013427294 0.0042555115 -0.00054555175 0.00031822854 -10.749178 0 826980 -10.749178 -10.749178 0.00022300578 0.00014444658 0.00025738822 0.00026718254 -10.749178 0 Loop time of 5.86324 on 1 procs for 902 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7484661376 -10.7491781511 -10.7491781511 Force two-norm initial, final = 0.0934607 2.03155e-06 Force max component initial, final = 0.0896373 7.02152e-07 Final line search alpha, max atom move = 1 7.02152e-07 Iterations, force evaluations = 902 1803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8319 | 4.8319 | 4.8319 | 0.0 | 82.41 Neigh | 0.15131 | 0.15131 | 0.15131 | 0.0 | 2.58 Comm | 0.15361 | 0.15361 | 0.15361 | 0.0 | 2.62 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.01 Modify | 0.0017886 | 0.0017886 | 0.0017886 | 0.0 | 0.03 Other | | 0.7243 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 29 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 : 826980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826980 -10.755666 -10.755666 -8.5556097 -6.0604541 7.3478346 -26.95421 -10.755666 0 827000 -10.756072 -10.756072 -2.357753 0.63320234 -6.8380628 -0.86839858 -10.756072 0 827100 -10.756115 -10.756115 -0.054330895 -0.31560402 -0.015224609 0.16783594 -10.756115 0 827200 -10.756116 -10.756116 0.14903738 0.22748622 -0.12552877 0.34515469 -10.756116 0 827300 -10.756117 -10.756117 0.080156146 0.12004389 0.090240203 0.030184346 -10.756117 0 827400 -10.756117 -10.756117 0.0094903407 0.012329401 0.024445855 -0.0083042335 -10.756117 0 827500 -10.756117 -10.756117 -5.1210447e-05 -9.0109897e-05 -6.7317013e-05 3.7955682e-06 -10.756117 0 827526 -10.756117 -10.756117 -0.00013651001 -9.1367154e-05 -0.00019977195 -0.00011839091 -10.756117 0 Loop time of 3.53745 on 1 procs for 546 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 = -10.7556663709 -10.7561170531 -10.7561170531 Force two-norm initial, final = 0.0768651 6.89225e-07 Force max component initial, final = 0.070793 5.24421e-07 Final line search alpha, max atom move = 1 5.24421e-07 Iterations, force evaluations = 546 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8711 | 2.8711 | 2.8711 | 0.0 | 81.16 Neigh | 0.087194 | 0.087194 | 0.087194 | 0.0 | 2.46 Comm | 0.10291 | 0.10291 | 0.10291 | 0.0 | 2.91 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.03 Other | | 0.475 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 827526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827526 -10.760465 -10.760465 -5.5660428 -8.3961331 9.3331316 -17.635127 -10.760465 0 827600 -10.760658 -10.760658 -0.095803466 -0.11165533 -0.10365735 -0.072097711 -10.760658 0 827700 -10.760661 -10.760661 -0.10668198 -0.27230066 -0.12134226 0.073596994 -10.760661 0 827800 -10.760661 -10.760661 -0.062152845 -0.024068706 -0.073548414 -0.088841416 -10.760661 0 827900 -10.760661 -10.760661 -0.021373945 -0.015981023 -0.028316416 -0.019824394 -10.760661 0 828000 -10.760661 -10.760661 -0.0016779252 -0.0022417374 -0.0027016765 -9.036161e-05 -10.760661 0 828100 -10.760661 -10.760661 0.0001103669 0.00010281984 6.7313176e-05 0.00016096769 -10.760661 0 828200 -10.760661 -10.760661 -9.8116842e-05 -1.8056159e-05 -7.2451796e-05 -0.00020384257 -10.760661 0 828238 -10.760661 -10.760661 2.3611563e-06 2.4783821e-06 2.217632e-06 2.3874547e-06 -10.760661 0 Loop time of 4.5676 on 1 procs for 712 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7604651757 -10.7606608726 -10.7606608726 Force two-norm initial, final = 0.0578787 2.01335e-08 Force max component initial, final = 0.0463019 6.50676e-09 Final line search alpha, max atom move = 0.5 3.25338e-09 Iterations, force evaluations = 712 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9272 | 3.9272 | 3.9272 | 0.0 | 85.98 Neigh | 0.046293 | 0.046293 | 0.046293 | 0.0 | 1.01 Comm | 0.12775 | 0.12775 | 0.12775 | 0.0 | 2.80 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0016716 | 0.0016716 | 0.0016716 | 0.0 | 0.04 Other | | 0.4644 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 828238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828238 -10.762458 -10.762458 -2.49637 -10.595875 10.456469 -7.3497033 -10.762458 0 828300 -10.7625 -10.7625 0.31522769 0.48754442 0.17396374 0.28417492 -10.7625 0 828400 -10.762501 -10.762501 0.032731197 -0.21938992 0.053100976 0.26448253 -10.762501 0 828500 -10.762502 -10.762502 -0.064804252 -0.012246908 -0.15293308 -0.029232763 -10.762502 0 828600 -10.762502 -10.762502 0.0065071094 -0.0081679869 0.012396968 0.015292347 -10.762502 0 828700 -10.762502 -10.762502 -0.048724154 -0.049876278 -0.032919428 -0.063376756 -10.762502 0 828800 -10.762502 -10.762502 -0.008900072 -0.0090377972 -0.0055140005 -0.012148418 -10.762502 0 828900 -10.762502 -10.762502 -0.005745128 -0.0048235028 -0.0046199695 -0.0077919118 -10.762502 0 828944 -10.762502 -10.762502 -5.5148395e-06 -2.8292407e-06 -4.9816247e-06 -8.7336531e-06 -10.762502 0 Loop time of 4.48581 on 1 procs for 706 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7624581776 -10.7625021207 -10.7625021207 Force two-norm initial, final = 0.0438486 5.4273e-07 Force max component initial, final = 0.0278146 1.42143e-07 Final line search alpha, max atom move = 0.5 7.10717e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9416 | 3.9416 | 3.9416 | 0.0 | 87.87 Neigh | 0.024692 | 0.024692 | 0.024692 | 0.0 | 0.55 Comm | 0.086761 | 0.086761 | 0.086761 | 0.0 | 1.93 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.0013483 | 0.0013483 | 0.0013483 | 0.0 | 0.03 Other | | 0.4312 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828944 -10.76187 -10.76187 0.88541865 -11.336673 11.433594 2.5593345 -10.76187 0 829000 -10.761885 -10.761885 -0.0010817427 0.3051308 -0.084080846 -0.22429518 -10.761885 0 829100 -10.761885 -10.761885 -0.01734633 -0.0096736376 -0.02453247 -0.017832883 -10.761885 0 829200 -10.761885 -10.761885 -0.0091645985 -0.012916395 -0.0057734678 -0.0088039324 -10.761885 0 829300 -10.761885 -10.761885 0.0015903623 0.0013394683 0.0012815888 0.0021500299 -10.761885 0 829400 -10.761885 -10.761885 -9.9143248e-05 -0.0022871699 -0.0036563907 0.0056461308 -10.761885 0 829500 -10.761885 -10.761885 -5.4741073e-05 -2.9891925e-05 -3.7154225e-05 -9.7177068e-05 -10.761885 0 829600 -10.761885 -10.761885 1.7957989e-05 2.4901333e-05 2.715921e-05 1.8134232e-06 -10.761885 0 829657 -10.761885 -10.761885 -3.440313e-08 -8.587782e-08 -4.8073738e-08 3.0742169e-08 -10.761885 0 Loop time of 4.50371 on 1 procs for 713 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7618697017 -10.7618854262 -10.7618854262 Force two-norm initial, final = 0.0428498 3.19276e-10 Force max component initial, final = 0.0300111 2.25486e-10 Final line search alpha, max atom move = 0.5 1.12743e-10 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9104 | 3.9104 | 3.9104 | 0.0 | 86.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13983 | 0.13983 | 0.13983 | 0.0 | 3.10 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.021837 | 0.021837 | 0.021837 | 0.0 | 0.48 Other | | 0.4314 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829657 -10.759447 -10.759447 2.6090582 -12.62751 11.34869 9.1059944 -10.759447 0 829700 -10.759503 -10.759503 -0.12879021 -0.25936369 -0.5744295 0.44742256 -10.759503 0 829800 -10.759505 -10.759505 -0.028345528 -0.061846016 0.082441677 -0.10563224 -10.759505 0 829900 -10.759505 -10.759505 0.13846801 0.098766936 0.055338209 0.26129887 -10.759505 0 830000 -10.759505 -10.759505 -0.0088101946 0.011869141 -0.076451637 0.038151912 -10.759505 0 830100 -10.759505 -10.759505 -0.0004208075 0.02565048 -0.00017050399 -0.026742399 -10.759505 0 830200 -10.759505 -10.759505 0.001384462 0.00065186296 0.00044194359 0.0030595793 -10.759505 0 830300 -10.759505 -10.759505 -0.00095255086 -0.0012916564 -0.00082506978 -0.00074092638 -10.759505 0 830364 -10.759505 -10.759505 -8.9209287e-05 -7.2257144e-05 -7.1628093e-05 -0.00012374262 -10.759505 0 Loop time of 4.51972 on 1 procs for 707 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 = -10.7594467968 -10.7595054503 -10.7595054503 Force two-norm initial, final = 0.050919 4.21702e-07 Force max component initial, final = 0.0331459 3.24789e-07 Final line search alpha, max atom move = 1 3.24789e-07 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.888 | 3.888 | 3.888 | 0.0 | 86.02 Neigh | 0.02374 | 0.02374 | 0.02374 | 0.0 | 0.53 Comm | 0.063658 | 0.063658 | 0.063658 | 0.0 | 1.41 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0013967 | 0.0013967 | 0.0013967 | 0.0 | 0.03 Other | | 0.5427 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 830364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830364 -10.756073 -10.756073 4.4547151 -10.738563 10.623624 13.479085 -10.756073 0 830400 -10.756178 -10.756178 0.05678197 -0.10428122 0.074928888 0.19969824 -10.756178 0 830500 -10.756183 -10.756183 0.064734957 -0.23639128 0.16128426 0.26931189 -10.756183 0 830600 -10.756183 -10.756183 -0.10212083 -0.18447272 -0.074542756 -0.047347025 -10.756183 0 830700 -10.756183 -10.756183 0.026581857 0.043682544 -0.0053869216 0.04144995 -10.756183 0 830800 -10.756183 -10.756183 -0.0066751454 -0.01342973 -0.0090564891 0.002460783 -10.756183 0 830873 -10.756183 -10.756183 4.4773845e-05 0.00014705252 0.00022728894 -0.00024001992 -10.756183 0 Loop time of 3.22997 on 1 procs for 509 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7560731077 -10.7561830892 -10.7561830892 Force two-norm initial, final = 0.0538314 1.13439e-06 Force max component initial, final = 0.0353841 6.30035e-07 Final line search alpha, max atom move = 1 6.30035e-07 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7922 | 2.7922 | 2.7922 | 0.0 | 86.45 Neigh | 0.024351 | 0.024351 | 0.024351 | 0.0 | 0.75 Comm | 0.092294 | 0.092294 | 0.092294 | 0.0 | 2.86 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.022771 | 0.022771 | 0.022771 | 0.0 | 0.71 Other | | 0.2982 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 830873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830873 -10.752483 -10.752483 5.304969 -8.7610654 9.2824005 15.393572 -10.752483 0 830900 -10.752594 -10.752594 -0.53830937 -1.5769038 0.64581335 -0.68383767 -10.752594 0 831000 -10.752612 -10.752612 0.30872183 0.57954015 0.55552138 -0.20889603 -10.752612 0 831100 -10.752613 -10.752613 0.015991964 -0.034627378 0.0015772886 0.081025982 -10.752613 0 831200 -10.752613 -10.752613 0.0055233463 0.011347188 -0.0096846356 0.014907487 -10.752613 0 831300 -10.752613 -10.752613 0.016493542 0.0020120955 0.033173624 0.014294905 -10.752613 0 831400 -10.752613 -10.752613 -0.00053057429 0.00013481426 -0.0010772366 -0.00064930053 -10.752613 0 831475 -10.752613 -10.752613 -0.00019868575 -4.0821064e-05 -0.00033203549 -0.0002232007 -10.752613 0 Loop time of 3.87026 on 1 procs for 602 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 = -10.7524825442 -10.7526134578 -10.7526134578 Force two-norm initial, final = 0.0533331 1.32403e-06 Force max component initial, final = 0.0404157 8.71796e-07 Final line search alpha, max atom move = 1 8.71796e-07 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0989 | 3.0989 | 3.0989 | 0.0 | 80.07 Neigh | 0.023638 | 0.023638 | 0.023638 | 0.0 | 0.61 Comm | 0.17833 | 0.17833 | 0.17833 | 0.0 | 4.61 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.03 Other | | 0.5681 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 831475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831475 -10.7492 -10.7492 4.9563943 -6.9723448 7.5104937 14.331034 -10.7492 0 831500 -10.749295 -10.749295 -0.30579245 1.6582163 -0.79543373 -1.7801599 -10.749295 0 831600 -10.749309 -10.749309 -0.27033153 -0.30972407 -0.53054297 0.029272462 -10.749309 0 831700 -10.749312 -10.749312 -0.013134388 -0.014181151 0.012757321 -0.037979333 -10.749312 0 831800 -10.749312 -10.749312 0.011667769 -0.0093004201 0.0036103214 0.040693406 -10.749312 0 831900 -10.749312 -10.749312 -0.00032933155 -0.00058341218 -0.00010086858 -0.00030371389 -10.749312 0 831947 -10.749312 -10.749312 -0.00020686922 -0.00033764152 -0.000116563 -0.00016640313 -10.749312 0 Loop time of 3.0625 on 1 procs for 472 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7491999944 -10.7493119526 -10.7493119526 Force two-norm initial, final = 0.0470731 1.10374e-06 Force max component initial, final = 0.0376327 8.86909e-07 Final line search alpha, max atom move = 1 8.86909e-07 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5447 | 2.5447 | 2.5447 | 0.0 | 83.09 Neigh | 0.019579 | 0.019579 | 0.019579 | 0.0 | 0.64 Comm | 0.096045 | 0.096045 | 0.096045 | 0.0 | 3.14 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.03 Other | | 0.401 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 831947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831947 -10.746564 -10.746564 4.0375983 -5.1153752 5.5812727 11.646897 -10.746564 0 832000 -10.746633 -10.746633 -0.17962369 -0.46664159 1.1161102 -1.1883397 -10.746633 0 832100 -10.746638 -10.746638 0.02698511 0.024260958 -0.0269804 0.083674772 -10.746638 0 832200 -10.746638 -10.746638 0.0033512176 0.0025429918 0.0043817874 0.0031288736 -10.746638 0 832300 -10.746638 -10.746638 0.00039597585 0.0025162848 -0.0071046968 0.0057763395 -10.746638 0 832380 -10.746638 -10.746638 -4.969368e-06 -1.5830336e-05 4.4768785e-06 -3.5546461e-06 -10.746638 0 Loop time of 2.70316 on 1 procs for 433 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7465640136 -10.746638079 -10.746638079 Force two-norm initial, final = 0.0371582 7.87513e-07 Force max component initial, final = 0.0305894 1.93889e-07 Final line search alpha, max atom move = 0.5 9.69443e-08 Iterations, force evaluations = 433 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2634 | 2.2634 | 2.2634 | 0.0 | 83.73 Neigh | 0.0035131 | 0.0035131 | 0.0035131 | 0.0 | 0.13 Comm | 0.097902 | 0.097902 | 0.097902 | 0.0 | 3.62 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.00 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.03 Other | | 0.3374 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 832380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832380 -10.744775 -10.744775 2.7657171 -3.2802778 3.6138487 7.9635804 -10.744775 0 832400 -10.744806 -10.744806 0.036768905 0.5375242 -0.641833 0.21461552 -10.744806 0 832500 -10.744809 -10.744809 0.19284102 0.040576306 0.13070806 0.40723869 -10.744809 0 832600 -10.74481 -10.74481 0.093976767 0.037545878 0.12600146 0.11838296 -10.74481 0 832700 -10.74481 -10.74481 0.02801539 -0.011731211 0.070115642 0.025661741 -10.74481 0 832800 -10.74481 -10.74481 0.015225931 0.013252205 0.011715992 0.020709595 -10.74481 0 832900 -10.74481 -10.74481 0.0076557205 0.0061076072 0.0066719081 0.010187646 -10.74481 0 833000 -10.74481 -10.74481 0.0081774006 0.0056955513 0.0070935782 0.011743072 -10.74481 0 833100 -10.74481 -10.74481 0.0010985848 0.00080763213 0.00049031203 0.0019978102 -10.74481 0 833200 -10.74481 -10.74481 -4.6980145e-05 -0.00067028617 -0.00094462551 0.0014739712 -10.74481 0 833300 -10.74481 -10.74481 -3.9035843e-05 -5.349537e-05 -4.6715587e-05 -1.6896572e-05 -10.74481 0 833400 -10.74481 -10.74481 -2.4151572e-07 -2.1488474e-07 -1.8759113e-07 -3.220713e-07 -10.74481 0 833437 -10.74481 -10.74481 9.9259851e-11 -2.1680179e-10 7.4478662e-10 -2.3020529e-10 -10.74481 0 Loop time of 6.73144 on 1 procs for 1057 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7447750956 -10.7448104025 -10.7448104025 Force two-norm initial, final = 0.025008 2.87996e-10 Force max component initial, final = 0.0209185 6.2831e-11 Final line search alpha, max atom move = 0.5 3.14155e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.592 | 5.592 | 5.592 | 0.0 | 83.07 Neigh | 0.0034001 | 0.0034001 | 0.0034001 | 0.0 | 0.05 Comm | 0.2539 | 0.2539 | 0.2539 | 0.0 | 3.77 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.01 Modify | 0.024849 | 0.024849 | 0.024849 | 0.0 | 0.37 Other | | 0.8569 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 833437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833437 -10.743946 -10.743946 1.4997119 -1.2497031 1.6663678 4.0824709 -10.743946 0 833500 -10.743955 -10.743955 0.0075462802 0.022625339 3.1715293e-05 -1.8213341e-05 -10.743955 0 833600 -10.743955 -10.743955 0.035406585 0.055088098 0.05698405 -0.0058523925 -10.743955 0 833700 -10.743955 -10.743955 0.00040633517 -0.0014271339 0.0030551281 -0.00040898869 -10.743955 0 833702 -10.743955 -10.743955 4.1105762e-05 0.00012798696 1.8464133e-05 -2.3133802e-05 -10.743955 0 Loop time of 1.72476 on 1 procs for 265 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7439458878 -10.7439550407 -10.7439550407 Force two-norm initial, final = 0.012282 7.79677e-07 Force max component initial, final = 0.0107248 3.36251e-07 Final line search alpha, max atom move = 1 3.36251e-07 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.439 | 1.439 | 1.439 | 0.0 | 83.43 Neigh | 0.022579 | 0.022579 | 0.022579 | 0.0 | 1.31 Comm | 0.10876 | 0.10876 | 0.10876 | 0.0 | 6.31 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.03 Other | | 0.1538 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 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 : 833702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833702 -10.744126 -10.744126 -0.042266106 0.45616429 -0.24130364 -0.34165897 -10.744126 0 833800 -10.744127 -10.744127 -0.0043593164 -0.011636107 -0.012764809 0.011322967 -10.744127 0 833900 -10.744127 -10.744127 0.0088064852 0.010231217 0.013088022 0.003100217 -10.744127 0 834000 -10.744127 -10.744127 -0.0013468258 0.00061635353 -0.00190304 -0.002753791 -10.744127 0 834100 -10.744127 -10.744127 0.00093907468 0.00080707835 0.00085775637 0.0011523893 -10.744127 0 834166 -10.744127 -10.744127 -0.00040604739 0.0001661884 -7.2562356e-06 -0.0013770743 -10.744127 0 Loop time of 2.91937 on 1 procs for 464 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7441257986 -10.7441270332 -10.7441270332 Force two-norm initial, final = 0.00183074 3.67076e-06 Force max component initial, final = 0.00119842 3.61783e-06 Final line search alpha, max atom move = 1 3.61783e-06 Iterations, force evaluations = 464 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.516 | 2.516 | 2.516 | 0.0 | 86.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15547 | 0.15547 | 0.15547 | 0.0 | 5.33 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.03 Other | | 0.2468 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 834166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834166 -10.745301 -10.745301 -1.7430982 1.8719083 -2.1083158 -4.9928871 -10.745301 0 834200 -10.745314 -10.745314 0.028704696 0.14489382 0.056174972 -0.11495471 -10.745314 0 834300 -10.745315 -10.745315 -0.017928805 -0.050447885 -0.022984339 0.019645808 -10.745315 0 834400 -10.745315 -10.745315 0.0089469003 0.015791926 0.01314614 -0.0020973651 -10.745315 0 834500 -10.745315 -10.745315 -0.0082058064 -0.015986944 -0.026796921 0.018166446 -10.745315 0 834569 -10.745315 -10.745315 -2.3230592e-06 1.1319271e-05 -1.8382878e-06 -1.645016e-05 -10.745315 0 Loop time of 2.52563 on 1 procs for 403 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7453009098 -10.7453150169 -10.7453150169 Force two-norm initial, final = 0.0153523 3.17817e-07 Force max component initial, final = 0.0131172 8.15263e-08 Final line search alpha, max atom move = 0.5 4.07632e-08 Iterations, force evaluations = 403 797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2458 | 2.2458 | 2.2458 | 0.0 | 88.92 Neigh | 0.0032351 | 0.0032351 | 0.0032351 | 0.0 | 0.13 Comm | 0.092585 | 0.092585 | 0.092585 | 0.0 | 3.67 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.03 Other | | 0.1831 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 834569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834569 -10.7474 -10.7474 -3.0899122 3.5534084 -3.9414094 -8.8817356 -10.7474 0 834600 -10.747442 -10.747442 0.83915324 0.84924048 1.5511574 0.11706179 -10.747442 0 834700 -10.747444 -10.747444 -0.0021268029 0.017152636 -0.038774829 0.015241784 -10.747444 0 834800 -10.747444 -10.747444 0.0032020289 -0.022165933 0.0041087011 0.027663318 -10.747444 0 834900 -10.747444 -10.747444 -0.0010568459 0.00061308675 -0.00083447062 -0.0029491538 -10.747444 0 835000 -10.747444 -10.747444 0.00025559936 0.00057831851 0.00020848474 -2.0005177e-05 -10.747444 0 835067 -10.747444 -10.747444 1.623815e-07 2.7115439e-05 -5.333305e-05 2.6704756e-05 -10.747444 0 Loop time of 3.16466 on 1 procs for 498 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7473996174 -10.7474438462 -10.7474438462 Force two-norm initial, final = 0.0276804 2.96553e-07 Force max component initial, final = 0.0233323 1.40095e-07 Final line search alpha, max atom move = 0.5 7.00475e-08 Iterations, force evaluations = 498 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5509 | 2.5509 | 2.5509 | 0.0 | 80.61 Neigh | 0.024682 | 0.024682 | 0.024682 | 0.0 | 0.78 Comm | 0.14132 | 0.14132 | 0.14132 | 0.0 | 4.47 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.021318 | 0.021318 | 0.021318 | 0.0 | 0.67 Other | | 0.4262 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835067 -10.750292 -10.750292 -4.1941424 5.2371859 -5.7350883 -12.084525 -10.750292 0 835100 -10.75037 -10.75037 -0.24323631 -0.63327616 -0.060257468 -0.036175299 -10.75037 0 835200 -10.750374 -10.750374 0.011918027 0.035675306 0.072948211 -0.072869435 -10.750374 0 835300 -10.750375 -10.750375 -0.0028851805 0.071845427 -0.092569814 0.012068846 -10.750375 0 835400 -10.750375 -10.750375 -0.011058268 -0.036917296 -0.027698444 0.031440935 -10.750375 0 835500 -10.750375 -10.750375 0.0040539514 0.0031090321 0.0030839309 0.0059688912 -10.750375 0 835600 -10.750375 -10.750375 0.011687976 0.006489416 0.012722092 0.01585242 -10.750375 0 835700 -10.750375 -10.750375 0.0019581128 0.0011619618 0.0018103747 0.0029020019 -10.750375 0 835705 -10.750375 -10.750375 -6.5376981e-05 0.00011403746 0.00044412421 -0.00075429262 -10.750375 0 Loop time of 4.04898 on 1 procs for 638 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7502919083 -10.750374842 -10.750374842 Force two-norm initial, final = 0.0384055 2.46878e-06 Force max component initial, final = 0.0317424 1.98139e-06 Final line search alpha, max atom move = 1 1.98139e-06 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4525 | 3.4525 | 3.4525 | 0.0 | 85.27 Neigh | 0.026374 | 0.026374 | 0.026374 | 0.0 | 0.65 Comm | 0.10063 | 0.10063 | 0.10063 | 0.0 | 2.49 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 0.03 Other | | 0.468 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 10 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835705 -10.753743 -10.753743 -4.9122672 6.9141945 -7.4579752 -14.193021 -10.753743 0 835800 -10.753859 -10.753859 -0.11990301 -0.11023484 -0.2137732 -0.035700982 -10.753859 0 835900 -10.753859 -10.753859 -0.08260152 -0.020584036 -0.20002338 -0.027197143 -10.753859 0 836000 -10.75386 -10.75386 -0.019552698 -0.038793261 -0.01010001 -0.0097648233 -10.75386 0 836100 -10.75386 -10.75386 0.012419368 0.022251848 0.022775654 -0.0077693972 -10.75386 0 836200 -10.75386 -10.75386 -0.00015485532 0.00051727764 0.00034611667 -0.0013279603 -10.75386 0 836220 -10.75386 -10.75386 0.00067928594 0.00019497602 0.00027160227 0.0015712795 -10.75386 0 Loop time of 3.18134 on 1 procs for 515 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7537434704 -10.7538598389 -10.7538598389 Force two-norm initial, final = 0.0466291 4.25143e-06 Force max component initial, final = 0.0372751 4.12689e-06 Final line search alpha, max atom move = 1 4.12689e-06 Iterations, force evaluations = 515 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7259 | 2.7259 | 2.7259 | 0.0 | 85.68 Neigh | 0.026887 | 0.026887 | 0.026887 | 0.0 | 0.85 Comm | 0.075874 | 0.075874 | 0.075874 | 0.0 | 2.38 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.03 Other | | 0.3515 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836220 -10.757371 -10.757371 -5.0574632 8.5338383 -9.0383463 -14.667882 -10.757371 0 836300 -10.757497 -10.757497 0.42622982 0.22212839 0.50215725 0.55440381 -10.757497 0 836400 -10.757498 -10.757498 -0.021386787 -0.019502162 -0.1352657 0.090607505 -10.757498 0 836500 -10.757498 -10.757498 -0.019642863 -0.020962911 -0.00089213809 -0.03707354 -10.757498 0 836600 -10.757498 -10.757498 -0.0012289476 -0.00029931952 -0.0032603704 -0.0001271528 -10.757498 0 836700 -10.757498 -10.757498 -0.0095585923 -0.0091914316 -0.0027763659 -0.01670798 -10.757498 0 836800 -10.757498 -10.757498 3.9982478e-06 9.2323885e-06 4.0524096e-06 -1.2900546e-06 -10.757498 0 836870 -10.757498 -10.757498 -5.2861984e-06 -2.0767441e-05 2.5179577e-05 -2.027073e-05 -10.757498 0 Loop time of 3.86358 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 = -10.7573709677 -10.7574981089 -10.7574981089 Force two-norm initial, final = 0.051247 1.01039e-07 Force max component initial, final = 0.0385154 6.61152e-08 Final line search alpha, max atom move = 1 6.61152e-08 Iterations, force evaluations = 650 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4628 | 3.4628 | 3.4628 | 0.0 | 89.63 Neigh | 0.045042 | 0.045042 | 0.045042 | 0.0 | 1.17 Comm | 0.043622 | 0.043622 | 0.043622 | 0.0 | 1.13 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0012894 | 0.0012894 | 0.0012894 | 0.0 | 0.03 Other | | 0.3106 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 836870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836870 -10.760604 -10.760604 -4.2113513 10.464087 -10.313738 -12.784402 -10.760604 0 836900 -10.760697 -10.760697 0.17307875 0.3087978 0.034581909 0.17585655 -10.760697 0 837000 -10.760705 -10.760705 0.0062115917 0.0028514457 -0.0078655854 0.023648915 -10.760705 0 837100 -10.760705 -10.760705 0.0098903571 -0.0066410222 0.01342645 0.022885644 -10.760705 0 837200 -10.760705 -10.760705 0.009151021 -0.0060209218 0.025650953 0.0078230317 -10.760705 0 837300 -10.760705 -10.760705 -0.0015616551 0.00073063548 -0.0027133988 -0.0027022018 -10.760705 0 837400 -10.760705 -10.760705 -0.00087389821 -0.0018886302 0.0010778183 -0.0018108828 -10.760705 0 837467 -10.760705 -10.760705 0.00039617556 -0.0012422659 0.0012224157 0.001208377 -10.760705 0 Loop time of 3.60455 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7606035462 -10.7607046148 -10.7607046148 Force two-norm initial, final = 0.0517144 5.98298e-06 Force max component initial, final = 0.0335638 3.26004e-06 Final line search alpha, max atom move = 1 3.26004e-06 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1513 | 3.1513 | 3.1513 | 0.0 | 87.43 Neigh | 0.0063233 | 0.0063233 | 0.0063233 | 0.0 | 0.18 Comm | 0.099326 | 0.099326 | 0.099326 | 0.0 | 2.76 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.03 Other | | 0.3462 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 837467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837467 -10.762706 -10.762706 -2.5050777 11.675906 -11.143988 -8.0471503 -10.762706 0 837500 -10.762752 -10.762752 -0.3925831 -0.56372843 -0.81855206 0.2045312 -10.762752 0 837600 -10.762754 -10.762754 -0.013964129 -0.010225027 -0.0094155576 -0.022251801 -10.762754 0 837700 -10.762754 -10.762754 -0.00089886539 -0.00032901439 5.0746022e-05 -0.0024183278 -10.762754 0 837800 -10.762754 -10.762754 -0.00038106992 -0.00095665838 6.7330681e-05 -0.00025388206 -10.762754 0 837822 -10.762754 -10.762754 -2.7025128e-08 1.9235546e-06 4.115581e-07 -2.4161881e-06 -10.762754 0 Loop time of 2.12076 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7627060624 -10.7627535951 -10.7627535951 Force two-norm initial, final = 0.0476059 1.32178e-07 Force max component initial, final = 0.030649 3.01654e-08 Final line search alpha, max atom move = 0.5 1.50827e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5168 | 1.5168 | 1.5168 | 0.0 | 71.52 Neigh | 0.041975 | 0.041975 | 0.041975 | 0.0 | 1.98 Comm | 0.16794 | 0.16794 | 0.16794 | 0.0 | 7.92 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.03 Other | | 0.3932 | | | 18.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837822 -10.76281 -10.76281 -0.08018553 11.336472 -11.348197 -0.22883207 -10.76281 0 837900 -10.762823 -10.762823 0.056958247 -0.025068132 0.1615683 0.03437457 -10.762823 0 838000 -10.762823 -10.762823 -0.09873205 -0.21363335 -0.064371817 -0.018190976 -10.762823 0 838100 -10.762823 -10.762823 0.027975862 0.12570908 -0.053337274 0.011555784 -10.762823 0 838200 -10.762823 -10.762823 0.0022492039 0.037870976 -0.045111784 0.013988419 -10.762823 0 838300 -10.762823 -10.762823 -0.0082596917 -0.016203071 -0.012338771 0.0037627662 -10.762823 0 838400 -10.762823 -10.762823 -0.0065933941 -0.0092474794 -0.0043536447 -0.0061790582 -10.762823 0 838500 -10.762823 -10.762823 -0.0005555331 -0.00061895976 -0.00024296392 -0.00080467561 -10.762823 0 838518 -10.762823 -10.762823 -0.00039392258 -0.000420155 -0.00070339086 -5.8221879e-05 -10.762823 0 Loop time of 4.12335 on 1 procs for 696 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7628101524 -10.7628229146 -10.7628229146 Force two-norm initial, final = 0.0421395 2.16444e-06 Force max component initial, final = 0.0297863 1.84676e-06 Final line search alpha, max atom move = 1 1.84676e-06 Iterations, force evaluations = 696 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.504 | 3.504 | 3.504 | 0.0 | 84.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10194 | 0.10194 | 0.10194 | 0.0 | 2.47 Output | 0.020565 | 0.020565 | 0.020565 | 0.0 | 0.50 Modify | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 0.03 Other | | 0.4955 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838518 -10.760237 -10.760237 3.4647194 10.735406 -10.831069 10.489821 -10.760237 0 838600 -10.760308 -10.760308 -0.2054368 0.05079345 -0.13046808 -0.53663578 -10.760308 0 838700 -10.760309 -10.760309 0.019912122 0.056129337 0.041496314 -0.037889285 -10.760309 0 838800 -10.76031 -10.76031 -0.075227881 -0.10008835 -0.040042852 -0.085552443 -10.76031 0 838900 -10.76031 -10.76031 0.0031151202 0.0023564149 0.0067310527 0.00025789304 -10.76031 0 839000 -10.76031 -10.76031 -0.0032454753 -0.0013675771 -0.00045843669 -0.0079104122 -10.76031 0 839100 -10.76031 -10.76031 -0.0014248934 -0.00065230086 -0.00080064653 -0.0028217329 -10.76031 0 839200 -10.76031 -10.76031 -9.6585631e-05 -7.8169497e-05 -7.5021087e-05 -0.00013656631 -10.76031 0 839222 -10.76031 -10.76031 -8.8013393e-06 -2.4382512e-05 -2.2832935e-05 2.0811429e-05 -10.76031 0 Loop time of 4.19209 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7602368436 -10.7603097563 -10.7603097563 Force two-norm initial, final = 0.0490441 1.48582e-07 Force max component initial, final = 0.0284289 6.39908e-08 Final line search alpha, max atom move = 0.5 3.19954e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7723 | 3.7723 | 3.7723 | 0.0 | 89.99 Neigh | 0.023676 | 0.023676 | 0.023676 | 0.0 | 0.56 Comm | 0.045445 | 0.045445 | 0.045445 | 0.0 | 1.08 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0013835 | 0.0013835 | 0.0013835 | 0.0 | 0.03 Other | | 0.349 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839222 -10.754825 -10.754825 7.3549622 9.0971384 -9.5839191 22.551667 -10.754825 0 839300 -10.755091 -10.755091 -1.2148424 -0.93579983 -0.22872702 -2.4800003 -10.755091 0 839400 -10.7551 -10.7551 -0.19340878 -0.4563501 -0.33576988 0.21189365 -10.7551 0 839500 -10.755101 -10.755101 -0.11037124 -0.22209062 0.17210111 -0.28112422 -10.755101 0 839600 -10.755102 -10.755102 -0.04721593 -0.038454387 -0.061144467 -0.042048938 -10.755102 0 839700 -10.755102 -10.755102 -0.055808827 -0.029025776 -0.071440362 -0.066960343 -10.755102 0 839753 -10.755102 -10.755102 0.00073279803 0.00081887649 0.0011070873 0.00027243031 -10.755102 0 Loop time of 3.18723 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7548245405 -10.7551020841 -10.7551020841 Force two-norm initial, final = 0.0699987 4.88654e-06 Force max component initial, final = 0.0591991 2.90752e-06 Final line search alpha, max atom move = 1 2.90752e-06 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3966 | 2.3966 | 2.3966 | 0.0 | 75.19 Neigh | 0.064491 | 0.064491 | 0.064491 | 0.0 | 2.02 Comm | 0.13758 | 0.13758 | 0.13758 | 0.0 | 4.32 Output | 0.020566 | 0.020566 | 0.020566 | 0.0 | 0.65 Modify | 0.021431 | 0.021431 | 0.021431 | 0.0 | 0.67 Other | | 0.5466 | | | 17.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 839753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839753 -10.747043 -10.747043 11.064095 6.8793275 -7.5721105 33.885069 -10.747043 0 839800 -10.747594 -10.747594 0.88308153 1.4440457 1.2012507 0.0039482082 -10.747594 0 839900 -10.747627 -10.747627 0.041933927 0.030139038 0.063573848 0.032088896 -10.747627 0 840000 -10.747628 -10.747628 -0.01257758 -0.039316781 0.038653538 -0.037069498 -10.747628 0 840100 -10.747628 -10.747628 -0.0015980334 5.7993556e-06 -0.0051773978 0.00037749841 -10.747628 0 840200 -10.747628 -10.747628 -0.00032179955 -0.00088131915 -0.00058917809 0.00050509857 -10.747628 0 840300 -10.747628 -10.747628 0.00016571004 0.00058191725 0.00018681119 -0.0002715983 -10.747628 0 840400 -10.747628 -10.747628 -2.0258096e-05 -9.0944238e-05 -2.1880473e-05 5.2050425e-05 -10.747628 0 840405 -10.747628 -10.747628 1.0023953e-05 4.3528142e-05 6.5668791e-05 -7.9125073e-05 -10.747628 0 Loop time of 3.93406 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7470432663 -10.7476280059 -10.7476280059 Force two-norm initial, final = 0.0951674 2.93915e-07 Force max component initial, final = 0.0889709 2.07725e-07 Final line search alpha, max atom move = 1 2.07725e-07 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1654 | 3.1654 | 3.1654 | 0.0 | 80.46 Neigh | 0.089146 | 0.089146 | 0.089146 | 0.0 | 2.27 Comm | 0.19939 | 0.19939 | 0.19939 | 0.0 | 5.07 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.042062 | 0.042062 | 0.042062 | 0.0 | 1.07 Other | | 0.4379 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 840405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840405 -10.737803 -10.737803 13.772392 4.3205475 -5.4406522 42.437281 -10.737803 0 840500 -10.738669 -10.738669 0.060646691 0.37519164 -0.88341426 0.69016269 -10.738669 0 840600 -10.738676 -10.738676 0.3323563 0.35201192 0.22849043 0.41656654 -10.738676 0 840700 -10.738678 -10.738678 -0.037700491 0.024202912 -0.011492025 -0.12581236 -10.738678 0 840800 -10.738678 -10.738678 0.054552566 0.027137305 0.070043042 0.066477351 -10.738678 0 840900 -10.738679 -10.738679 0.022476188 0.041342586 0.023497394 0.0025885849 -10.738679 0 841000 -10.738679 -10.738679 0.029173551 0.040786446 -0.0059248657 0.052659072 -10.738679 0 841100 -10.738679 -10.738679 0.0071425706 0.010526915 -0.0067960533 0.01769685 -10.738679 0 841200 -10.738679 -10.738679 0.0031676545 0.0006466524 0.0068293882 0.0020269229 -10.738679 0 841300 -10.738679 -10.738679 -0.0036708042 -0.0051199277 -0.0022481786 -0.0036443063 -10.738679 0 841400 -10.738679 -10.738679 0.0020149653 0.0021832667 0.0016582931 0.0022033361 -10.738679 0 841500 -10.738679 -10.738679 -0.0011485137 -0.00029823306 -0.00035852285 -0.0027887853 -10.738679 0 841595 -10.738679 -10.738679 -0.00025329473 -0.00021010597 -0.00020492527 -0.00034485294 -10.738679 0 Loop time of 7.14373 on 1 procs for 1190 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7378030088 -10.7386786505 -10.7386786505 Force two-norm initial, final = 0.115741 1.21188e-06 Force max component initial, final = 0.111467 9.05669e-07 Final line search alpha, max atom move = 1 9.05669e-07 Iterations, force evaluations = 1190 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1966 | 6.1966 | 6.1966 | 0.0 | 86.74 Neigh | 0.09128 | 0.09128 | 0.09128 | 0.0 | 1.28 Comm | 0.11671 | 0.11671 | 0.11671 | 0.0 | 1.63 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.01 Modify | 0.0023143 | 0.0023143 | 0.0023143 | 0.0 | 0.03 Other | | 0.7364 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 841595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841595 -10.728083 -10.728083 15.10486 1.8119377 -3.6865232 47.189167 -10.728083 0 841600 -10.728757 -10.728757 -31.049444 -30.334005 -30.367426 -32.446902 -10.728757 0 841700 -10.729126 -10.729126 0.15297162 -1.1077952 0.40861304 1.1580971 -10.729126 0 841800 -10.72913 -10.72913 -0.033778849 -0.11834572 -0.045050704 0.062059874 -10.72913 0 841900 -10.72913 -10.72913 0.022492937 0.029689458 0.0070106142 0.030778739 -10.72913 0 842000 -10.72913 -10.72913 -0.0030232896 -0.0035789749 -0.0034147384 -0.0020761556 -10.72913 0 842100 -10.72913 -10.72913 4.3531089e-05 1.7230488e-05 3.851103e-05 7.485175e-05 -10.72913 0 842200 -10.72913 -10.72913 -1.0618852e-06 5.1055732e-07 -5.2557758e-07 -3.1706355e-06 -10.72913 0 842300 -10.72913 -10.72913 -2.4776805e-09 2.1323629e-09 -5.898809e-09 -3.6665954e-09 -10.72913 0 842314 -10.72913 -10.72913 5.2488852e-08 1.0134216e-07 1.1346982e-07 -5.7345424e-08 -10.72913 0 Loop time of 4.33544 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7280828287 -10.7291301838 -10.7291301838 Force two-norm initial, final = 0.127507 5.44132e-10 Force max component initial, final = 0.124008 2.9835e-10 Final line search alpha, max atom move = 0.5 1.49175e-10 Iterations, force evaluations = 719 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6396 | 3.6396 | 3.6396 | 0.0 | 83.95 Neigh | 0.07263 | 0.07263 | 0.07263 | 0.0 | 1.68 Comm | 0.16511 | 0.16511 | 0.16511 | 0.0 | 3.81 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.021733 | 0.021733 | 0.021733 | 0.0 | 0.50 Other | | 0.4361 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 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 : 842314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842314 -10.718632 -10.718632 15.274996 -0.18331032 -2.321663 48.329962 -10.718632 0 842400 -10.719693 -10.719693 -0.16766436 0.4183227 -1.3406927 0.41937693 -10.719693 0 842500 -10.719707 -10.719707 -0.079564177 -0.093190189 -0.37594096 0.23043862 -10.719707 0 842600 -10.719707 -10.719707 -0.01034411 0.019754875 -0.019364732 -0.031422474 -10.719707 0 842700 -10.719707 -10.719707 -1.656605e-05 0.0026779323 0.0021117411 -0.0048393716 -10.719707 0 842790 -10.719707 -10.719707 -2.2879592e-05 6.7471177e-05 8.6160236e-05 -0.00022227019 -10.719707 0 Loop time of 2.89336 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7186319284 -10.7197068858 -10.7197068858 Force two-norm initial, final = 0.130231 1.01755e-06 Force max component initial, final = 0.127076 5.84372e-07 Final line search alpha, max atom move = 1 5.84372e-07 Iterations, force evaluations = 476 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4789 | 2.4789 | 2.4789 | 0.0 | 85.68 Neigh | 0.11076 | 0.11076 | 0.11076 | 0.0 | 3.83 Comm | 0.038439 | 0.038439 | 0.038439 | 0.0 | 1.33 Output | 0.021043 | 0.021043 | 0.021043 | 0.0 | 0.73 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.03 Other | | 0.2433 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 842790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842790 -10.709909 -10.709909 14.580319 -1.5489012 -1.3515485 46.641406 -10.709909 0 842800 -10.710701 -10.710701 -4.5288593 -8.1005425 -1.4201632 -4.0658721 -10.710701 0 842900 -10.710897 -10.710897 -0.084529571 -0.29765553 1.0728136 -1.0287468 -10.710897 0 843000 -10.710899 -10.710899 -0.014347606 0.0095711687 -0.062462713 0.0098487248 -10.710899 0 843100 -10.710899 -10.710899 -0.022681669 -0.063766766 0.019889724 -0.024167964 -10.710899 0 843200 -10.710899 -10.710899 -0.022413125 -0.024789739 -0.036683403 -0.0057662341 -10.710899 0 843300 -10.710899 -10.710899 -0.0025096138 -0.0021695674 -0.0036582836 -0.0017009904 -10.710899 0 843400 -10.710899 -10.710899 -0.0002890827 -0.00019809302 -0.00030935807 -0.00035979703 -10.710899 0 843496 -10.710899 -10.710899 -8.9286612e-08 -1.0567928e-07 -4.4877227e-08 -1.1730333e-07 -10.710899 0 Loop time of 4.29221 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.709909202 -10.7108987861 -10.7108987861 Force two-norm initial, final = 0.125635 2.34697e-08 Force max component initial, final = 0.122709 6.36605e-09 Final line search alpha, max atom move = 0.5 3.18303e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3288 | 3.3288 | 3.3288 | 0.0 | 77.55 Neigh | 0.13312 | 0.13312 | 0.13312 | 0.0 | 3.10 Comm | 0.27941 | 0.27941 | 0.27941 | 0.0 | 6.51 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 0.03 Other | | 0.5493 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 843496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843496 -10.702142 -10.702142 13.337538 -2.3304574 -0.70762933 43.050701 -10.702142 0 843500 -10.702322 -10.702322 -30.311512 -46.932149 -52.863632 8.8612462 -10.702322 0 843600 -10.70298 -10.70298 0.064405641 0.43720792 0.11203347 -0.35602447 -10.70298 0 843700 -10.702983 -10.702983 -0.034536994 -0.04450798 -0.046606954 -0.012496047 -10.702983 0 843800 -10.702983 -10.702983 0.0055270758 -0.064630564 -0.065198994 0.14641079 -10.702983 0 843900 -10.702983 -10.702983 0.0014856901 0.0088593945 -8.4308245e-05 -0.004318016 -10.702983 0 844000 -10.702983 -10.702983 -0.0016916081 -0.0023291736 -0.003427585 0.00068193423 -10.702983 0 844038 -10.702983 -10.702983 0.00025060509 0.00029417853 0.00047324732 -1.5610569e-05 -10.702983 0 Loop time of 3.3059 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 = -10.7021424789 -10.702982752 -10.702982752 Force two-norm initial, final = 0.116018 1.64619e-06 Force max component initial, final = 0.11333 1.24643e-06 Final line search alpha, max atom move = 1 1.24643e-06 Iterations, force evaluations = 542 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6418 | 2.6418 | 2.6418 | 0.0 | 79.91 Neigh | 0.09443 | 0.09443 | 0.09443 | 0.0 | 2.86 Comm | 0.20003 | 0.20003 | 0.20003 | 0.0 | 6.05 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.03 Other | | 0.3684 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 844038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844038 -10.702986 -10.702986 -0.00550786 -0.00089679203 0.0034797218 -0.01910651 -10.702986 0 844100 -10.702986 -10.702986 2.2396551e-05 0.00025892489 0.00023034552 -0.00042208075 -10.702986 0 844200 -10.702986 -10.702986 -0.00015559346 -0.0002836843 -0.00062126761 0.00043817152 -10.702986 0 844300 -10.702986 -10.702986 -8.2110117e-06 -1.2628154e-05 1.6491205e-06 -1.3654002e-05 -10.702986 0 844345 -10.702986 -10.702986 -5.9647629e-06 -1.5118404e-06 -9.4711813e-06 -6.911267e-06 -10.702986 0 Loop time of 1.81066 on 1 procs for 307 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7029864615 -10.7029864617 -10.7029864617 Force two-norm initial, final = 5.2276e-05 3.12118e-08 Force max component initial, final = 5.0326e-05 2.49468e-08 Final line search alpha, max atom move = 1 2.49468e-08 Iterations, force evaluations = 307 613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6849 | 1.6849 | 1.6849 | 0.0 | 93.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031136 | 0.031136 | 0.031136 | 0.0 | 1.72 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.03 Other | | 0.094 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844345 -10.695431 -10.695431 11.573989 -3.1994058 -0.30387455 38.225248 -10.695431 0 844400 -10.696065 -10.696065 -1.6434095 -1.9318902 -1.2343298 -1.7640087 -10.696065 0 844500 -10.696091 -10.696091 0.047234523 0.12906996 0.01424939 -0.0016157773 -10.696091 0 844600 -10.696096 -10.696096 -0.022470104 0.041958674 -0.01187383 -0.097495156 -10.696096 0 844700 -10.696096 -10.696096 -0.053857913 -0.051530396 -0.04800296 -0.062040382 -10.696096 0 844800 -10.696096 -10.696096 -8.8940205e-06 -2.7220072e-05 2.1558139e-05 -2.1020129e-05 -10.696096 0 844900 -10.696096 -10.696096 6.1787682e-07 -3.3121493e-06 -1.3068004e-05 1.8233784e-05 -10.696096 0 845000 -10.696096 -10.696096 -7.3723312e-07 -7.366166e-07 -1.2782183e-06 -1.9686445e-07 -10.696096 0 845100 -10.696096 -10.696096 -5.6660072e-09 -3.4540591e-08 -2.8900026e-08 4.6442596e-08 -10.696096 0 845146 -10.696096 -10.696096 2.4856789e-08 3.3595595e-08 7.5730756e-08 -3.4755984e-08 -10.696096 0 Loop time of 4.92879 on 1 procs for 801 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6954312945 -10.6960957939 -10.6960957939 Force two-norm initial, final = 0.103196 2.37148e-10 Force max component initial, final = 0.100684 1.99562e-10 Final line search alpha, max atom move = 1 1.99562e-10 Iterations, force evaluations = 801 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9696 | 3.9696 | 3.9696 | 0.0 | 80.54 Neigh | 0.16659 | 0.16659 | 0.16659 | 0.0 | 3.38 Comm | 0.1941 | 0.1941 | 0.1941 | 0.0 | 3.94 Output | 0.020637 | 0.020637 | 0.020637 | 0.0 | 0.42 Modify | 0.021931 | 0.021931 | 0.021931 | 0.0 | 0.44 Other | | 0.5559 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 845146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845146 -10.689777 -10.689777 10.474121 -2.3533982 -0.0088703363 33.78463 -10.689777 0 845200 -10.690277 -10.690277 0.29330142 0.19780586 0.20845632 0.47364209 -10.690277 0 845300 -10.690284 -10.690284 0.3539991 0.34550943 0.28585765 0.43063022 -10.690284 0 845400 -10.690286 -10.690286 0.12666085 0.020648353 0.34738378 0.011950409 -10.690286 0 845500 -10.690288 -10.690288 -0.31306894 -0.31463985 -0.222485 -0.40208198 -10.690288 0 845600 -10.69029 -10.69029 0.0029262642 0.0030714907 0.0057264251 -1.9123039e-05 -10.69029 0 845700 -10.69029 -10.69029 0.00030125339 -0.00099222522 0.0005277786 0.0013682068 -10.69029 0 845800 -10.69029 -10.69029 6.2429338e-05 0.00018742365 -0.0001121758 0.00011204016 -10.69029 0 845852 -10.69029 -10.69029 1.7567265e-08 -2.6315858e-06 -2.6658055e-06 5.3500931e-06 -10.69029 0 Loop time of 4.25645 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6897772792 -10.6902895958 -10.6902895958 Force two-norm initial, final = 0.0910511 2.03954e-08 Force max component initial, final = 0.0890342 1.40994e-08 Final line search alpha, max atom move = 0.5 7.04971e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4581 | 3.4581 | 3.4581 | 0.0 | 81.24 Neigh | 0.051035 | 0.051035 | 0.051035 | 0.0 | 1.20 Comm | 0.18525 | 0.18525 | 0.18525 | 0.0 | 4.35 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0013707 | 0.0013707 | 0.0013707 | 0.0 | 0.03 Other | | 0.5604 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 27 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845852 -10.685179 -10.685179 8.5206605 -2.3585985 0.11270068 27.807879 -10.685179 0 845900 -10.685521 -10.685521 1.0374293 2.2065377 2.7812764 -1.8755263 -10.685521 0 846000 -10.685531 -10.685531 0.13939184 -0.37095333 0.37539788 0.41373097 -10.685531 0 846100 -10.685537 -10.685537 -0.19955263 -0.53965358 0.047757578 -0.10676188 -10.685537 0 846200 -10.685537 -10.685537 0.049345955 0.076206305 0.038879712 0.03295185 -10.685537 0 846300 -10.685537 -10.685537 0.00017061202 0.00042465968 -0.0011415011 0.0012286775 -10.685537 0 846400 -10.685537 -10.685537 7.0955151e-05 0.00016184292 0.0002627539 -0.00021173136 -10.685537 0 846500 -10.685537 -10.685537 6.505023e-07 4.7816155e-07 5.5429598e-07 9.1904939e-07 -10.685537 0 846600 -10.685537 -10.685537 -7.9685901e-09 -2.7787199e-09 2.9291171e-09 -2.4056167e-08 -10.685537 0 846669 -10.685537 -10.685537 -2.1324936e-08 -3.9407265e-08 -2.9263672e-08 4.6961291e-09 -10.685537 0 Loop time of 4.90476 on 1 procs for 817 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6851785454 -10.6855369975 -10.6855369975 Force two-norm initial, final = 0.07506 1.30706e-10 Force max component initial, final = 0.073319 1.0395e-10 Final line search alpha, max atom move = 1 1.0395e-10 Iterations, force evaluations = 817 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4622 | 4.4622 | 4.4622 | 0.0 | 90.98 Neigh | 0.086197 | 0.086197 | 0.086197 | 0.0 | 1.76 Comm | 0.050346 | 0.050346 | 0.050346 | 0.0 | 1.03 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.021888 | 0.021888 | 0.021888 | 0.0 | 0.45 Other | | 0.2838 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 24 Dangerous builds = 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 : 846669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846669 -10.681538 -10.681538 6.4288514 -2.3596472 0.10830469 21.537897 -10.681538 0 846700 -10.681745 -10.681745 0.23778008 -0.00019229689 0.049621359 0.66391119 -10.681745 0 846800 -10.68176 -10.68176 0.018560041 -0.043642612 0.11939663 -0.020073893 -10.68176 0 846900 -10.681762 -10.681762 0.10785062 -0.091110333 0.11337264 0.30128955 -10.681762 0 847000 -10.681762 -10.681762 0.012043871 0.017256392 0.027467055 -0.0085918331 -10.681762 0 847100 -10.681762 -10.681762 -0.0017281507 -0.0013398091 -0.00081715793 -0.003027485 -10.681762 0 847200 -10.681762 -10.681762 -2.5235798e-05 1.8450111e-05 -4.0454489e-06 -9.0112056e-05 -10.681762 0 847300 -10.681762 -10.681762 -8.2592205e-07 1.7568689e-06 -4.695896e-06 4.6126099e-07 -10.681762 0 847400 -10.681762 -10.681762 1.7610838e-06 2.7738542e-06 1.1088207e-06 1.4005764e-06 -10.681762 0 847418 -10.681762 -10.681762 6.9939386e-07 -6.4112398e-07 5.5161787e-07 2.1876877e-06 -10.681762 0 Loop time of 4.50159 on 1 procs for 749 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6815379713 -10.6817618881 -10.6817618881 Force two-norm initial, final = 0.0583272 6.23513e-09 Force max component initial, final = 0.0568112 5.77058e-09 Final line search alpha, max atom move = 1 5.77058e-09 Iterations, force evaluations = 749 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9421 | 3.9421 | 3.9421 | 0.0 | 87.57 Neigh | 0.049498 | 0.049498 | 0.049498 | 0.0 | 1.10 Comm | 0.15751 | 0.15751 | 0.15751 | 0.0 | 3.50 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.001446 | 0.001446 | 0.001446 | 0.0 | 0.03 Other | | 0.3507 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 16 Dangerous builds = 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 : 847418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847418 -10.678776 -10.678776 4.8242001 -1.9052267 0.12506804 16.252759 -10.678776 0 847500 -10.678905 -10.678905 -0.066083424 -0.15197583 0.056500659 -0.1027751 -10.678905 0 847600 -10.678906 -10.678906 -0.072805808 -0.04734281 -0.18593137 0.014856757 -10.678906 0 847700 -10.678906 -10.678906 -0.00071880986 -0.00012999319 -0.0016365352 -0.0003899012 -10.678906 0 847792 -10.678906 -10.678906 0.00025728832 0.00033086691 0.00021184966 0.00022914838 -10.678906 0 Loop time of 2.39265 on 1 procs for 374 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6787764764 -10.6789064793 -10.6789064793 Force two-norm initial, final = 0.0440619 1.38097e-06 Force max component initial, final = 0.0428843 8.73261e-07 Final line search alpha, max atom move = 1 8.73261e-07 Iterations, force evaluations = 374 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1327 | 2.1327 | 2.1327 | 0.0 | 89.13 Neigh | 0.047168 | 0.047168 | 0.047168 | 0.0 | 1.97 Comm | 0.055739 | 0.055739 | 0.055739 | 0.0 | 2.33 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.03 Other | | 0.1562 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 847792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847792 -10.676859 -10.676859 3.4878472 -1.1880086 0.11640259 11.535148 -10.676859 0 847800 -10.676902 -10.676902 -1.6913403 -2.0959957 -1.9859358 -0.99208937 -10.676902 0 847900 -10.676925 -10.676925 0.34314795 0.20514554 0.50109905 0.32319926 -10.676925 0 848000 -10.676925 -10.676925 0.069981036 0.08101396 0.015738214 0.11319093 -10.676925 0 848100 -10.676925 -10.676925 0.016609391 0.010370054 0.0085982967 0.030859823 -10.676925 0 848200 -10.676925 -10.676925 -0.013705471 0.010663924 -0.0089759111 -0.042804427 -10.676925 0 848300 -10.676925 -10.676925 -0.00015292153 -0.00023753266 0.00027637739 -0.00049760934 -10.676925 0 848370 -10.676925 -10.676925 -0.00040771942 -0.00045172808 -0.00026474578 -0.00050668439 -10.676925 0 Loop time of 3.65897 on 1 procs for 578 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6768593994 -10.6769249833 -10.6769249833 Force two-norm initial, final = 0.0312114 2.64265e-06 Force max component initial, final = 0.0304441 1.33728e-06 Final line search alpha, max atom move = 1 1.33728e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9002 | 2.9002 | 2.9002 | 0.0 | 79.26 Neigh | 0.0053382 | 0.0053382 | 0.0053382 | 0.0 | 0.15 Comm | 0.1562 | 0.1562 | 0.1562 | 0.0 | 4.27 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.03 Other | | 0.5959 | | | 16.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 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 : 848370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848370 -10.675761 -10.675761 2.2005706 -0.30878305 0.2119758 6.6985192 -10.675761 0 848400 -10.675783 -10.675783 -0.19980331 -0.43734985 -0.12417458 -0.03788551 -10.675783 0 848500 -10.675784 -10.675784 -0.056411145 -0.050881937 -0.068858046 -0.049493452 -10.675784 0 848600 -10.675784 -10.675784 0.016646307 0.074444025 0.017880802 -0.042385907 -10.675784 0 848700 -10.675784 -10.675784 0.017929595 0.017142064 0.013631881 0.023014841 -10.675784 0 848800 -10.675784 -10.675784 -0.00044949987 -4.9728904e-05 -0.00077866317 -0.00052010753 -10.675784 0 848900 -10.675784 -10.675784 -0.00018601778 4.4729035e-05 -0.00045444561 -0.00014833678 -10.675784 0 849000 -10.675784 -10.675784 -3.4673377e-07 1.6725588e-07 -9.61694e-07 -2.457632e-07 -10.675784 0 849100 -10.675784 -10.675784 1.5758119e-07 6.027999e-08 2.3024424e-07 1.8221934e-07 -10.675784 0 849158 -10.675784 -10.675784 2.5093624e-09 3.0166058e-09 1.0514364e-09 3.4600448e-09 -10.675784 0 Loop time of 4.97818 on 1 procs for 788 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6757613497 -10.675784224 -10.675784224 Force two-norm initial, final = 0.0180664 1.45648e-11 Force max component initial, final = 0.0176823 9.13371e-12 Final line search alpha, max atom move = 0.5 4.56686e-12 Iterations, force evaluations = 788 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5715 | 4.5715 | 4.5715 | 0.0 | 91.83 Neigh | 0.024162 | 0.024162 | 0.024162 | 0.0 | 0.49 Comm | 0.070036 | 0.070036 | 0.070036 | 0.0 | 1.41 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0016041 | 0.0016041 | 0.0016041 | 0.0 | 0.03 Other | | 0.3106 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 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 : 849158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849158 -10.675479 -10.675479 0.73054791 0.15999902 0.15509679 1.8765479 -10.675479 0 849200 -10.675482 -10.675482 -0.00060604775 -0.02380456 0.030288705 -0.008302288 -10.675482 0 849300 -10.675482 -10.675482 0.0012012883 0.026243304 -0.020749652 -0.0018897875 -10.675482 0 849400 -10.675482 -10.675482 -0.018187083 -0.017460161 -0.014134193 -0.022966895 -10.675482 0 849500 -10.675482 -10.675482 0.014896716 0.015314598 0.012893963 0.016481586 -10.675482 0 849600 -10.675482 -10.675482 -0.00076766751 -0.00064298007 -4.3815494e-05 -0.001616207 -10.675482 0 849646 -10.675482 -10.675482 -0.0010244173 -0.00069951586 -0.0011414565 -0.0012322797 -10.675482 0 Loop time of 2.99867 on 1 procs for 488 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6754790557 -10.6754818693 -10.6754818693 Force two-norm initial, final = 0.00514088 4.84508e-06 Force max component initial, final = 0.00495415 3.25329e-06 Final line search alpha, max atom move = 1 3.25329e-06 Iterations, force evaluations = 488 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5946 | 2.5946 | 2.5946 | 0.0 | 86.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095895 | 0.095895 | 0.095895 | 0.0 | 3.20 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.03 Other | | 0.3071 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849646 -10.675989 -10.675989 -1.1855058 -0.25829951 -0.1999571 -3.0982609 -10.675989 0 849700 -10.675995 -10.675995 -0.057328785 -0.065344816 -0.030525856 -0.076115683 -10.675995 0 849800 -10.675995 -10.675995 -0.070274342 -0.038054231 -0.063658069 -0.10911072 -10.675995 0 849900 -10.675995 -10.675995 -0.010598322 -0.016170513 -0.030265731 0.014641279 -10.675995 0 850000 -10.675995 -10.675995 0.00024414992 0.00050636578 0.00083975755 -0.00061367358 -10.675995 0 850100 -10.675995 -10.675995 -0.0023639073 -0.00046972997 -0.0057722118 -0.00084978007 -10.675995 0 850200 -10.675995 -10.675995 0.00010060694 9.3051033e-05 0.00016974841 3.9021374e-05 -10.675995 0 850264 -10.675995 -10.675995 -1.7430099e-06 -2.5229022e-06 -1.0470718e-06 -1.6590556e-06 -10.675995 0 Loop time of 3.67785 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 = -10.6759894168 -10.6759952825 -10.6759952825 Force two-norm initial, final = 0.00841296 1.00176e-08 Force max component initial, final = 0.0081798 6.66043e-09 Final line search alpha, max atom move = 1 6.66043e-09 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1422 | 3.1422 | 3.1422 | 0.0 | 85.44 Neigh | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.03 Comm | 0.1726 | 0.1726 | 0.1726 | 0.0 | 4.69 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 0.03 Other | | 0.3606 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 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 : 850264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850264 -10.67732 -10.67732 -2.3938792 0.54107061 -0.13112897 -7.5915791 -10.67732 0 850300 -10.67735 -10.67735 0.031746562 0.009607705 -0.031472412 0.11710439 -10.67735 0 850400 -10.677351 -10.677351 -0.0067246349 -0.030725708 0.0030280046 0.0075237984 -10.677351 0 850500 -10.677351 -10.677351 -0.0043159494 -0.0082337739 -0.0043763546 -0.00033771968 -10.677351 0 850600 -10.677351 -10.677351 0.008175453 0.0096911631 0.0093547073 0.0054804887 -10.677351 0 850700 -10.677351 -10.677351 0.001572772 0.0024764094 0.0023658643 -0.00012395766 -10.677351 0 850800 -10.677351 -10.677351 -2.2883997e-06 -1.34492e-05 -7.0533794e-06 1.363738e-05 -10.677351 0 850900 -10.677351 -10.677351 -5.980827e-07 1.5783463e-06 6.7805755e-07 -4.0506519e-06 -10.677351 0 850970 -10.677351 -10.677351 6.76915e-10 -5.4706031e-09 1.0478573e-08 -2.9772246e-09 -10.677351 0 Loop time of 4.17997 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6773203171 -10.6773509435 -10.6773509435 Force two-norm initial, final = 0.0204936 8.59543e-10 Force max component initial, final = 0.0200415 2.1948e-10 Final line search alpha, max atom move = 0.5 1.0974e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6641 | 3.6641 | 3.6641 | 0.0 | 87.66 Neigh | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.03 Comm | 0.12283 | 0.12283 | 0.12283 | 0.0 | 2.94 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.021714 | 0.021714 | 0.021714 | 0.0 | 0.52 Other | | 0.3701 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 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 : 850970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850970 -10.679474 -10.679474 -3.6596255 1.1717508 -0.091153443 -12.059474 -10.679474 0 851000 -10.679545 -10.679545 -0.14464396 -0.13956892 -0.13208828 -0.16227466 -10.679545 0 851100 -10.679551 -10.679551 0.0098292368 0.0094904562 0.019643092 0.00035416264 -10.679551 0 851200 -10.679551 -10.679551 0.040224319 0.047233948 0.067674185 0.0057648235 -10.679551 0 851300 -10.679551 -10.679551 0.0096637502 0.014633307 0.0068592863 0.0074986577 -10.679551 0 851400 -10.679551 -10.679551 0.00020145436 0.00034000361 -0.00089243103 0.0011567905 -10.679551 0 851500 -10.679551 -10.679551 -4.4081807e-06 1.0066483e-06 -3.2856151e-06 -1.0945575e-05 -10.679551 0 851600 -10.679551 -10.679551 9.1696711e-07 -3.6272222e-07 1.0482035e-06 2.06542e-06 -10.679551 0 851682 -10.679551 -10.679551 4.9839444e-09 5.3954506e-09 5.5422697e-09 4.0141129e-09 -10.679551 0 Loop time of 4.26601 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6794740782 -10.6795513596 -10.6795513596 Force two-norm initial, final = 0.0326092 9.18308e-11 Force max component initial, final = 0.0318325 1.93833e-11 Final line search alpha, max atom move = 0.5 9.69167e-12 Iterations, force evaluations = 712 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7405 | 3.7405 | 3.7405 | 0.0 | 87.68 Neigh | 0.062405 | 0.062405 | 0.062405 | 0.0 | 1.46 Comm | 0.14372 | 0.14372 | 0.14372 | 0.0 | 3.37 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.021696 | 0.021696 | 0.021696 | 0.0 | 0.51 Other | | 0.2975 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 Neighbor list builds = 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 : 851682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851682 -10.682485 -10.682485 -5.0178274 1.5774484 -0.09816862 -16.532762 -10.682485 0 851700 -10.682609 -10.682609 2.1563406 -2.1036783 3.0647241 5.507976 -10.682609 0 851800 -10.682631 -10.682631 -0.047505619 -0.17492028 -0.22461749 0.25702091 -10.682631 0 851900 -10.682632 -10.682632 0.022446641 0.023613658 0.023789231 0.019937034 -10.682632 0 852000 -10.682632 -10.682632 0.0070953694 0.010554163 0.041993387 -0.031261442 -10.682632 0 852055 -10.682632 -10.682632 -0.00035281584 -0.0003926042 -0.0004310096 -0.00023483371 -10.682632 0 Loop time of 2.28441 on 1 procs for 373 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6824852451 -10.6826319321 -10.6826319321 Force two-norm initial, final = 0.0446922 2.36892e-06 Force max component initial, final = 0.0436315 1.1372e-06 Final line search alpha, max atom move = 1 1.1372e-06 Iterations, force evaluations = 373 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0004 | 2.0004 | 2.0004 | 0.0 | 87.57 Neigh | 0.02523 | 0.02523 | 0.02523 | 0.0 | 1.10 Comm | 0.054323 | 0.054323 | 0.054323 | 0.0 | 2.38 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.021135 | 0.021135 | 0.021135 | 0.0 | 0.93 Other | | 0.1832 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852055 -10.686401 -10.686401 -6.3740556 1.9126506 -0.080959895 -20.953858 -10.686401 0 852100 -10.686628 -10.686628 -0.17504639 -0.25378019 -0.11987546 -0.15148351 -10.686628 0 852200 -10.686639 -10.686639 0.2525673 0.39325776 0.29618788 0.068256259 -10.686639 0 852300 -10.68664 -10.68664 0.063966563 0.12762382 0.12828339 -0.064007519 -10.68664 0 852400 -10.68664 -10.68664 0.014750745 0.054884744 0.1043585 -0.11499101 -10.68664 0 852500 -10.68664 -10.68664 0.026872379 0.032457926 0.036412088 0.011747122 -10.68664 0 852600 -10.68664 -10.68664 -0.00035999278 0.0016289538 -6.4381167e-05 -0.0026445509 -10.68664 0 852700 -10.68664 -10.68664 -3.9489658e-06 -4.8877209e-06 -8.1657528e-06 1.2065763e-06 -10.68664 0 852761 -10.68664 -10.68664 -1.7656315e-09 6.1891731e-07 2.8280714e-07 -9.0702134e-07 -10.68664 0 Loop time of 4.29355 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6864013581 -10.6866399834 -10.6866399834 Force two-norm initial, final = 0.0566184 1.01694e-08 Force max component initial, final = 0.0552838 2.39302e-09 Final line search alpha, max atom move = 0.5 1.19651e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.622 | 3.622 | 3.622 | 0.0 | 84.36 Neigh | 0.074066 | 0.074066 | 0.074066 | 0.0 | 1.73 Comm | 0.083035 | 0.083035 | 0.083035 | 0.0 | 1.93 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0014012 | 0.0014012 | 0.0014012 | 0.0 | 0.03 Other | | 0.5128 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 852761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852761 -10.691273 -10.691273 -7.7201166 2.1495786 -0.022958414 -25.28697 -10.691273 0 852800 -10.691595 -10.691595 0.76744788 0.64484431 2.9860915 -1.3285921 -10.691595 0 852900 -10.691619 -10.691619 -0.45658541 -0.10743693 -0.24290358 -1.0194157 -10.691619 0 853000 -10.691624 -10.691624 0.31189516 0.36797761 0.44151113 0.12619672 -10.691624 0 853100 -10.691625 -10.691625 0.1837932 0.065241104 0.20974385 0.27639464 -10.691625 0 853200 -10.691626 -10.691626 0.0047901738 0.0046158698 0.0079788061 0.0017758455 -10.691626 0 853300 -10.691626 -10.691626 0.00060925964 0.00091151611 0.00091149796 4.7648476e-06 -10.691626 0 853358 -10.691626 -10.691626 2.3029971e-05 8.2492378e-05 -1.0357526e-06 -1.2366714e-05 -10.691626 0 Loop time of 3.65702 on 1 procs for 597 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6912730042 -10.6916255802 -10.6916255802 Force two-norm initial, final = 0.0682876 3.04366e-07 Force max component initial, final = 0.0666928 2.17467e-07 Final line search alpha, max atom move = 1 2.17467e-07 Iterations, force evaluations = 597 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0478 | 3.0478 | 3.0478 | 0.0 | 83.34 Neigh | 0.047576 | 0.047576 | 0.047576 | 0.0 | 1.30 Comm | 0.10401 | 0.10401 | 0.10401 | 0.0 | 2.84 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.03 Other | | 0.4562 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 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 : 853358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853358 -10.697147 -10.697147 -9.1411652 2.3891602 -0.026257658 -29.786398 -10.697147 0 853400 -10.69761 -10.69761 -1.0435707 0.23143369 -1.3830975 -1.9790482 -10.69761 0 853500 -10.697637 -10.697637 -0.13579242 -0.23237514 0.096417629 -0.27141974 -10.697637 0 853600 -10.697638 -10.697638 -0.13455243 -0.19332126 -0.097042273 -0.11329376 -10.697638 0 853700 -10.697638 -10.697638 -0.022819823 0.0074646475 -0.088553247 0.012629131 -10.697638 0 853800 -10.697638 -10.697638 -0.0030211276 0.018339956 -0.0089944487 -0.01840889 -10.697638 0 853900 -10.697638 -10.697638 -0.014723174 -0.038272051 -0.029924787 0.024027316 -10.697638 0 854000 -10.697638 -10.697638 -0.0082036469 0.0058667064 -0.012298656 -0.018178991 -10.697638 0 854100 -10.697638 -10.697638 0.00041395249 -0.0027803568 0.0039221901 0.00010002414 -10.697638 0 854200 -10.697638 -10.697638 0.0020366694 1.3644851e-05 0.0043442279 0.0017521355 -10.697638 0 854300 -10.697638 -10.697638 0.00034447617 -0.00013429796 0.00062986986 0.00053785661 -10.697638 0 854400 -10.697638 -10.697638 1.0031287e-06 -4.4098109e-05 4.020206e-05 6.9054351e-06 -10.697638 0 854415 -10.697638 -10.697638 -7.4008403e-08 3.5496563e-08 -2.5132213e-07 -6.199644e-09 -10.697638 0 Loop time of 6.33741 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6971467282 -10.6976380325 -10.6976380325 Force two-norm initial, final = 0.0803761 4.28033e-08 Force max component initial, final = 0.0785269 1.11235e-08 Final line search alpha, max atom move = 0.5 5.56176e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3478 | 5.3478 | 5.3478 | 0.0 | 84.38 Neigh | 0.040095 | 0.040095 | 0.040095 | 0.0 | 0.63 Comm | 0.25396 | 0.25396 | 0.25396 | 0.0 | 4.01 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.01 Modify | 0.018368 | 0.018368 | 0.018368 | 0.0 | 0.29 Other | | 0.6768 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 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 : 854415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854415 -10.704096 -10.704096 -10.255536 2.3355457 0.29543192 -33.397586 -10.704096 0 854500 -10.704731 -10.704731 0.73573365 1.7442941 1.3209299 -0.85802303 -10.704731 0 854600 -10.704736 -10.704736 0.11980594 0.1337416 0.309835 -0.084158781 -10.704736 0 854700 -10.704737 -10.704737 0.19241514 0.27051983 0.011408131 0.29531745 -10.704737 0 854800 -10.704738 -10.704738 -0.0065600014 -0.03532964 0.027535657 -0.011886022 -10.704738 0 854900 -10.704738 -10.704738 0.03090969 0.027911855 0.038814311 0.026002905 -10.704738 0 855000 -10.704738 -10.704738 0.0002431791 0.0011827968 -0.00013230136 -0.00032095814 -10.704738 0 855042 -10.704738 -10.704738 -0.00082435379 -0.000384677 -0.0013739804 -0.00071440398 -10.704738 0 Loop time of 3.86389 on 1 procs for 627 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7040961588 -10.7047375773 -10.7047375773 Force two-norm initial, final = 0.0900848 4.20733e-06 Force max component initial, final = 0.0880037 3.61877e-06 Final line search alpha, max atom move = 1 3.61877e-06 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2426 | 3.2426 | 3.2426 | 0.0 | 83.92 Neigh | 0.11186 | 0.11186 | 0.11186 | 0.0 | 2.89 Comm | 0.14179 | 0.14179 | 0.14179 | 0.0 | 3.67 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.03 Other | | 0.3662 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 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 : 855042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855042 -10.71208 -10.71208 -11.314129 1.8092642 0.75450498 -36.506157 -10.71208 0 855100 -10.712836 -10.712836 -0.33488581 -0.34982636 -0.33933561 -0.31549546 -10.712836 0 855200 -10.712856 -10.712856 0.0043686002 -0.062778852 0.00839316 0.067491492 -10.712856 0 855300 -10.712856 -10.712856 -0.024767613 0.030110535 -0.099744939 -0.0046684354 -10.712856 0 855400 -10.712856 -10.712856 -0.016073271 -0.022120247 -0.018372194 -0.0077273729 -10.712856 0 855500 -10.712856 -10.712856 -0.015926504 -0.029168144 -0.0071818714 -0.011429496 -10.712856 0 855600 -10.712856 -10.712856 -0.0029262257 -0.0041468101 -0.0015248288 -0.0031070383 -10.712856 0 855700 -10.712856 -10.712856 -0.00079240761 -0.0014147675 -0.00024742301 -0.00071503231 -10.712856 0 855717 -10.712856 -10.712856 0.0013019992 0.0019317786 0.00072013588 0.001254083 -10.712856 0 Loop time of 4.13505 on 1 procs for 675 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7120798767 -10.7128560037 -10.7128560037 Force two-norm initial, final = 0.0984006 6.54743e-06 Force max component initial, final = 0.096142 5.084e-06 Final line search alpha, max atom move = 1 5.084e-06 Iterations, force evaluations = 675 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3668 | 3.3668 | 3.3668 | 0.0 | 81.42 Neigh | 0.078171 | 0.078171 | 0.078171 | 0.0 | 1.89 Comm | 0.21679 | 0.21679 | 0.21679 | 0.0 | 5.24 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.03 Other | | 0.4718 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855717 -10.720919 -10.720919 -12.155858 1.0822509 1.3236164 -38.873442 -10.720919 0 855800 -10.721797 -10.721797 -0.21107597 0.30052718 0.16132874 -1.0950838 -10.721797 0 855900 -10.721804 -10.721804 -0.30728282 -0.11937503 -0.18119587 -0.62127755 -10.721804 0 856000 -10.721806 -10.721806 0.098075542 0.41138599 0.11930331 -0.23646268 -10.721806 0 856100 -10.721808 -10.721808 -0.0092442055 0.024430133 -0.044880348 -0.0072824016 -10.721808 0 856200 -10.721808 -10.721808 0.032695531 0.049485041 0.029312752 0.0192888 -10.721808 0 856300 -10.721808 -10.721808 8.6027368e-06 -0.00014267353 0.00010070345 6.7778295e-05 -10.721808 0 856400 -10.721808 -10.721808 -1.2968112e-05 -1.7970646e-05 -1.314353e-05 -7.7901601e-06 -10.721808 0 856423 -10.721808 -10.721808 -4.177911e-08 -4.8364492e-08 -2.5914373e-08 -5.1058464e-08 -10.721808 0 Loop time of 4.37316 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7209186338 -10.7218076013 -10.7218076013 Force two-norm initial, final = 0.104741 1.29234e-08 Force max component initial, final = 0.102317 3.298e-09 Final line search alpha, max atom move = 0.5 1.649e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5123 | 3.5123 | 3.5123 | 0.0 | 80.32 Neigh | 0.15692 | 0.15692 | 0.15692 | 0.0 | 3.59 Comm | 0.16545 | 0.16545 | 0.16545 | 0.0 | 3.78 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.017678 | 0.017678 | 0.017678 | 0.0 | 0.40 Other | | 0.5206 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856423 -10.730329 -10.730329 -12.155493 0.12540063 2.4314554 -39.023334 -10.730329 0 856500 -10.731244 -10.731244 -0.37099758 -0.24417478 -0.080052788 -0.78876517 -10.731244 0 856600 -10.731262 -10.731262 -0.51499998 -0.42441601 -0.72184112 -0.39874282 -10.731262 0 856700 -10.731265 -10.731265 0.19490851 0.042509396 0.48648717 0.055728964 -10.731265 0 856800 -10.731265 -10.731265 -0.017122962 -0.0096716693 -0.04467424 0.0029770225 -10.731265 0 856900 -10.731265 -10.731265 0.021498155 0.022694138 0.039605234 0.0021950935 -10.731265 0 857000 -10.731265 -10.731265 0.0032838194 0.0025420652 0.0098894199 -0.002580027 -10.731265 0 857100 -10.731265 -10.731265 0.0001544833 0.00010772225 0.00018686484 0.00016886282 -10.731265 0 857200 -10.731265 -10.731265 -4.8467079e-05 -7.8420996e-05 -2.6847031e-05 -4.013321e-05 -10.731265 0 857219 -10.731265 -10.731265 -3.3902517e-07 -9.141518e-07 -6.3318829e-06 6.2289592e-06 -10.731265 0 Loop time of 4.90149 on 1 procs for 796 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7303290371 -10.7312649383 -10.7312649383 Force two-norm initial, final = 0.105324 2.52348e-08 Force max component initial, final = 0.102651 1.6647e-08 Final line search alpha, max atom move = 1 1.6647e-08 Iterations, force evaluations = 796 1589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1507 | 4.1507 | 4.1507 | 0.0 | 84.68 Neigh | 0.097843 | 0.097843 | 0.097843 | 0.0 | 2.00 Comm | 0.10753 | 0.10753 | 0.10753 | 0.0 | 2.19 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.042384 | 0.042384 | 0.042384 | 0.0 | 0.86 Other | | 0.5027 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 857219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857219 -10.739793 -10.739793 -12.087623 -1.6951195 3.5215217 -38.089272 -10.739793 0 857300 -10.740642 -10.740642 -0.77258342 0.68722217 -1.9817121 -1.0232604 -10.740642 0 857400 -10.740679 -10.740679 0.13108077 0.090802031 0.18221404 0.12022624 -10.740679 0 857500 -10.74068 -10.74068 -0.00085482963 -0.0047015283 0.017460557 -0.015323518 -10.74068 0 857600 -10.74068 -10.74068 0.00052269315 -0.0030783628 0.00089884105 0.0037476012 -10.74068 0 857700 -10.74068 -10.74068 -0.0043941098 -0.0031245112 -0.0035180987 -0.0065397193 -10.74068 0 857800 -10.74068 -10.74068 0.0028945797 0.0036547768 0.0044507813 0.00057818102 -10.74068 0 857900 -10.74068 -10.74068 -6.7002148e-05 0.00026470416 -0.0011016851 0.00063597451 -10.74068 0 858000 -10.74068 -10.74068 0.0002347308 0.00022549621 0.00019759544 0.00028110075 -10.74068 0 858092 -10.74068 -10.74068 3.7838278e-05 -4.4443978e-06 1.4512369e-05 0.00010344686 -10.74068 0 Loop time of 5.40445 on 1 procs for 873 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7397933929 -10.7406803346 -10.7406803346 Force two-norm initial, final = 0.103118 3.3744e-07 Force max component initial, final = 0.100136 2.71995e-07 Final line search alpha, max atom move = 1 2.71995e-07 Iterations, force evaluations = 873 1743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6423 | 4.6423 | 4.6423 | 0.0 | 85.90 Neigh | 0.12579 | 0.12579 | 0.12579 | 0.0 | 2.33 Comm | 0.15184 | 0.15184 | 0.15184 | 0.0 | 2.81 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.022113 | 0.022113 | 0.022113 | 0.0 | 0.41 Other | | 0.4622 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 858092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858092 -10.74857 -10.74857 -10.920059 -3.8753351 5.1502055 -34.035047 -10.74857 0 858100 -10.749051 -10.749051 1.9843589 2.0614469 2.3183327 1.5732971 -10.749051 0 858200 -10.749248 -10.749248 -0.23478925 -1.8027523 2.1033652 -1.0049807 -10.749248 0 858300 -10.749276 -10.749276 0.063103804 -0.39070548 0.80944311 -0.22942622 -10.749276 0 858400 -10.749278 -10.749278 0.038088615 0.048976441 0.15504621 -0.089756808 -10.749278 0 858500 -10.749278 -10.749278 -0.23857674 -0.38360071 -0.0077333814 -0.32439614 -10.749278 0 858600 -10.749278 -10.749278 0.0026457921 0.00064716429 0.0056666765 0.0016235355 -10.749278 0 858700 -10.749278 -10.749278 0.0033800764 0.0012042381 -0.0021692407 0.011105232 -10.749278 0 858797 -10.749278 -10.749278 -1.4432842e-07 -4.4308327e-07 2.7776136e-06 -2.7675156e-06 -10.749278 0 Loop time of 4.31186 on 1 procs for 705 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7485697449 -10.7492783042 -10.7492783042 Force two-norm initial, final = 0.0932693 2.50291e-07 Force max component initial, final = 0.0894296 5.88905e-08 Final line search alpha, max atom move = 1 5.88905e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6153 | 3.6153 | 3.6153 | 0.0 | 83.85 Neigh | 0.073735 | 0.073735 | 0.073735 | 0.0 | 1.71 Comm | 0.087433 | 0.087433 | 0.087433 | 0.0 | 2.03 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 0.03 Other | | 0.5337 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 23 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 : 858797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858797 -10.755741 -10.755741 -8.5187196 -6.0917644 7.3718475 -26.836242 -10.755741 0 858800 -10.75578 -10.75578 3.5430197 10.400892 -15.14483 15.372997 -10.75578 0 858900 -10.756185 -10.756185 -0.18906198 0.20327171 0.27549152 -1.0459492 -10.756185 0 859000 -10.756186 -10.756186 -0.34542328 -0.36924046 -0.37599146 -0.29103793 -10.756186 0 859100 -10.756187 -10.756187 -0.070840771 -0.13640616 -0.14960363 0.073487478 -10.756187 0 859200 -10.756188 -10.756188 0.10428123 0.089681396 0.069155728 0.15400657 -10.756188 0 859300 -10.756188 -10.756188 8.6134673e-05 0.0032170621 0.0017632734 -0.0047219315 -10.756188 0 859400 -10.756188 -10.756188 -0.00052193996 -0.00057026355 -0.00075385531 -0.00024170103 -10.756188 0 859500 -10.756188 -10.756188 -6.2812585e-07 -3.0373414e-06 8.6918365e-08 1.0660455e-06 -10.756188 0 859503 -10.756188 -10.756188 -1.701759e-07 -1.9843663e-07 -1.1124349e-07 -2.0084758e-07 -10.756188 0 Loop time of 4.31671 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7557413761 -10.7561880445 -10.7561880445 Force two-norm initial, final = 0.0765981 1.99375e-08 Force max component initial, final = 0.0704828 4.526e-09 Final line search alpha, max atom move = 0.5 2.263e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5819 | 3.5819 | 3.5819 | 0.0 | 82.98 Neigh | 0.051579 | 0.051579 | 0.051579 | 0.0 | 1.19 Comm | 0.24199 | 0.24199 | 0.24199 | 0.0 | 5.61 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 0.03 Other | | 0.4396 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 859503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859503 -10.760502 -10.760502 -5.5180068 -8.4210493 9.3561549 -17.489126 -10.760502 0 859600 -10.760694 -10.760694 -0.25118001 -0.29971955 0.12204359 -0.57586408 -10.760694 0 859700 -10.760695 -10.760695 -0.016148044 -0.0040647766 -0.0225729 -0.021806456 -10.760695 0 859800 -10.760695 -10.760695 -0.002898561 0.00011881472 -0.0091205539 0.00030605614 -10.760695 0 859900 -10.760695 -10.760695 5.721774e-05 5.6934112e-05 4.8887284e-05 6.5831823e-05 -10.760695 0 859959 -10.760695 -10.760695 0.00010193294 0.00029598306 0.00025743011 -0.00024761435 -10.760695 0 Loop time of 2.75935 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 = -10.7605022616 -10.7606949243 -10.7606949243 Force two-norm initial, final = 0.0576071 1.22409e-06 Force max component initial, final = 0.0459184 7.77076e-07 Final line search alpha, max atom move = 1 7.77076e-07 Iterations, force evaluations = 456 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3592 | 2.3592 | 2.3592 | 0.0 | 85.50 Neigh | 0.088236 | 0.088236 | 0.088236 | 0.0 | 3.20 Comm | 0.057554 | 0.057554 | 0.057554 | 0.0 | 2.09 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.03 Other | | 0.2533 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 859959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859959 -10.762456 -10.762456 -2.4464843 -10.609589 10.472242 -7.202106 -10.762456 0 860000 -10.762498 -10.762498 0.34121205 0.38424259 0.29460347 0.34479011 -10.762498 0 860100 -10.762499 -10.762499 -0.034888496 -0.14150884 -0.048057302 0.084900656 -10.762499 0 860200 -10.762499 -10.762499 0.00097720904 0.0015323437 0.0033762541 -0.0019769707 -10.762499 0 860300 -10.762499 -10.762499 -8.8998129e-05 -0.00014440049 -0.00016058443 3.7990538e-05 -10.762499 0 860345 -10.762499 -10.762499 -4.6067705e-05 -1.8732842e-05 -3.3494428e-05 -8.5975847e-05 -10.762499 0 Loop time of 2.333 on 1 procs for 386 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7624563624 -10.7624990653 -10.7624990653 Force two-norm initial, final = 0.0437192 3.3461e-07 Force max component initial, final = 0.0278505 2.25699e-07 Final line search alpha, max atom move = 0.5 1.12849e-07 Iterations, force evaluations = 386 769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0068 | 2.0068 | 2.0068 | 0.0 | 86.02 Neigh | 0.024825 | 0.024825 | 0.024825 | 0.0 | 1.06 Comm | 0.054657 | 0.054657 | 0.054657 | 0.0 | 2.34 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.03 Other | | 0.2459 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860345 -10.761836 -10.761836 0.92778546 -11.337036 11.437226 2.6831663 -10.761836 0 860400 -10.761852 -10.761852 0.085579795 0.15388081 0.12584137 -0.022982801 -10.761852 0 860500 -10.761852 -10.761852 0.0062343512 0.011029418 -0.028902496 0.036576131 -10.761852 0 860600 -10.761852 -10.761852 0.00019350634 -0.00011128259 0.00070282138 -1.1019756e-05 -10.761852 0 860700 -10.761852 -10.761852 5.9719203e-05 8.5185652e-05 4.1989881e-05 5.1982077e-05 -10.761852 0 860704 -10.761852 -10.761852 0.0001666651 0.00022934101 0.00018263477 8.8019506e-05 -10.761852 0 Loop time of 2.1281 on 1 procs for 359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.761836118 -10.761852169 -10.761852169 Force two-norm initial, final = 0.0429119 8.07409e-07 Force max component initial, final = 0.0300207 6.02173e-07 Final line search alpha, max atom move = 1 6.02173e-07 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0189 | 2.0189 | 2.0189 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032985 | 0.032985 | 0.032985 | 0.0 | 1.55 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.03 Other | | 0.07536 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860704 -10.759394 -10.759394 2.6367126 -12.617958 11.33994 9.1881557 -10.759394 0 860800 -10.75945 -10.75945 0.23418773 0.63982284 0.12339607 -0.060655721 -10.75945 0 860900 -10.759452 -10.759452 0.10634763 -0.22567044 0.067524341 0.47718898 -10.759452 0 861000 -10.759453 -10.759453 0.023731008 0.040884479 0.072635118 -0.042326573 -10.759453 0 861100 -10.759454 -10.759454 0.038019325 0.040570747 0.036976561 0.036510667 -10.759454 0 861200 -10.759454 -10.759454 -0.00066860287 0.0016292439 0.0017797334 -0.0054147859 -10.759454 0 861300 -10.759454 -10.759454 -0.00046916477 -0.00053541473 -0.00049798552 -0.00037409406 -10.759454 0 861400 -10.759454 -10.759454 -1.183935e-06 -7.2350613e-06 -8.5921571e-06 1.2275413e-05 -10.759454 0 861420 -10.759454 -10.759454 2.3372074e-07 1.5462364e-06 -1.2677814e-06 4.2270727e-07 -10.759454 0 Loop time of 4.31883 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7593940791 -10.7594535327 -10.7594535327 Force two-norm initial, final = 0.0509966 1.72542e-08 Force max component initial, final = 0.0331208 4.18942e-09 Final line search alpha, max atom move = 0.5 2.09471e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7373 | 3.7373 | 3.7373 | 0.0 | 86.54 Neigh | 0.0032949 | 0.0032949 | 0.0032949 | 0.0 | 0.08 Comm | 0.12331 | 0.12331 | 0.12331 | 0.0 | 2.86 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0014117 | 0.0014117 | 0.0014117 | 0.0 | 0.03 Other | | 0.4533 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 861420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861420 -10.756012 -10.756012 4.4682804 -10.719094 10.605285 13.51865 -10.756012 0 861500 -10.756122 -10.756122 -0.27844609 -0.36126678 -0.094924691 -0.37914681 -10.756122 0 861600 -10.756123 -10.756123 0.052735182 0.052610095 0.1146918 -0.0090963473 -10.756123 0 861700 -10.756123 -10.756123 -0.030381518 -0.063451164 -0.042426887 0.014733497 -10.756123 0 861800 -10.756123 -10.756123 -9.0927556e-05 5.7913537e-05 -0.00022300221 -0.000107694 -10.756123 0 861890 -10.756123 -10.756123 -0.00051583753 4.2807362e-06 -0.0006165015 -0.00093529181 -10.756123 0 Loop time of 2.85615 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7560121272 -10.7561226353 -10.7561226353 Force two-norm initial, final = 0.0538519 2.94374e-06 Force max component initial, final = 0.0354881 2.45508e-06 Final line search alpha, max atom move = 1 2.45508e-06 Iterations, force evaluations = 470 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3366 | 2.3366 | 2.3366 | 0.0 | 81.81 Neigh | 0.046255 | 0.046255 | 0.046255 | 0.0 | 1.62 Comm | 0.078463 | 0.078463 | 0.078463 | 0.0 | 2.75 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.03 Other | | 0.3937 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 861890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861890 -10.752422 -10.752422 5.3056427 -8.7371844 9.2573856 15.396727 -10.752422 0 861900 -10.752515 -10.752515 -2.0975367 -3.499374 1.3261214 -4.1193574 -10.752515 0 862000 -10.752549 -10.752549 0.50984359 -0.15878808 0.30639997 1.3819189 -10.752549 0 862100 -10.752553 -10.752553 -0.019851121 -0.0062144142 -0.12039441 0.067055465 -10.752553 0 862200 -10.752553 -10.752553 -0.0049192579 -0.020443617 -0.014673247 0.02035909 -10.752553 0 862300 -10.752553 -10.752553 -0.011592978 -0.010631256 -0.010196036 -0.013951642 -10.752553 0 862400 -10.752553 -10.752553 -0.0001202978 -6.242795e-05 -0.00018760927 -0.00011085618 -10.752553 0 862500 -10.752553 -10.752553 -3.1444456e-06 -7.9128361e-06 5.7160611e-06 -7.2365617e-06 -10.752553 0 862511 -10.752553 -10.752553 7.604735e-06 1.0402015e-05 5.230262e-06 7.1819274e-06 -10.752553 0 Loop time of 3.72585 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7524218099 -10.7525527471 -10.7525527471 Force two-norm initial, final = 0.0532827 3.59572e-08 Force max component initial, final = 0.0404241 2.73207e-08 Final line search alpha, max atom move = 1 2.73207e-08 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1829 | 3.1829 | 3.1829 | 0.0 | 85.43 Neigh | 0.023713 | 0.023713 | 0.023713 | 0.0 | 0.64 Comm | 0.042772 | 0.042772 | 0.042772 | 0.0 | 1.15 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0012248 | 0.0012248 | 0.0012248 | 0.0 | 0.03 Other | | 0.475 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 862511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862511 -10.749145 -10.749145 4.9485017 -6.9469409 7.4840788 14.308367 -10.749145 0 862600 -10.749252 -10.749252 0.63497052 0.564997 0.49328249 0.84663206 -10.749252 0 862700 -10.749256 -10.749256 -0.083604749 0.0058190489 -0.20452754 -0.052105754 -10.749256 0 862800 -10.749257 -10.749257 -0.062466873 -0.1019882 -0.012550882 -0.072861541 -10.749257 0 862900 -10.749257 -10.749257 -0.013824588 0.0057721393 -0.017195457 -0.030050447 -10.749257 0 863000 -10.749257 -10.749257 -0.0013165623 -0.0011735005 0.00057198254 -0.0033481689 -10.749257 0 863091 -10.749257 -10.749257 4.5093342e-05 -2.7448469e-05 3.5890759e-05 0.00012683774 -10.749257 0 Loop time of 3.49028 on 1 procs for 580 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7491453909 -10.7492569945 -10.7492569945 Force two-norm initial, final = 0.0469679 3.53826e-07 Force max component initial, final = 0.0375733 3.33053e-07 Final line search alpha, max atom move = 1 3.33053e-07 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1245 | 3.1245 | 3.1245 | 0.0 | 89.52 Neigh | 0.0032527 | 0.0032527 | 0.0032527 | 0.0 | 0.09 Comm | 0.10277 | 0.10277 | 0.10277 | 0.0 | 2.94 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.03 Other | | 0.2584 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863091 -10.746519 -10.746519 4.0236375 -5.0900001 5.554178 11.606735 -10.746519 0 863100 -10.746571 -10.746571 0.70431136 1.1285091 1.8192695 -0.83484458 -10.746571 0 863200 -10.746592 -10.746592 0.15093284 0.26529634 0.070016565 0.11748561 -10.746592 0 863300 -10.746593 -10.746593 -0.06557125 -0.12034659 -0.034275324 -0.04209184 -10.746593 0 863400 -10.746593 -10.746593 0.00012165966 0.013613982 -0.0056463185 -0.007602685 -10.746593 0 863500 -10.746593 -10.746593 -3.1734849e-05 0.0016552594 0.0012938597 -0.0030443236 -10.746593 0 863510 -10.746593 -10.746593 0.00029182674 0.00028578497 0.00028663886 0.00030305639 -10.746593 0 Loop time of 2.51637 on 1 procs for 419 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7465191146 -10.7465926667 -10.7465926667 Force two-norm initial, final = 0.0370147 1.87072e-06 Force max component initial, final = 0.030484 7.95918e-07 Final line search alpha, max atom move = 1 7.95918e-07 Iterations, force evaluations = 419 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1171 | 2.1171 | 2.1171 | 0.0 | 84.13 Neigh | 0.023591 | 0.023591 | 0.023591 | 0.0 | 0.94 Comm | 0.035508 | 0.035508 | 0.035508 | 0.0 | 1.41 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.017062 | 0.017062 | 0.017062 | 0.0 | 0.68 Other | | 0.323 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 863510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863510 -10.744742 -10.744742 2.7482799 -3.2559409 3.5875609 7.9132197 -10.744742 0 863600 -10.744775 -10.744775 0.21701232 -0.049575051 0.40585557 0.29475645 -10.744775 0 863700 -10.744776 -10.744776 -0.11791751 -0.21004769 -0.088813038 -0.054891798 -10.744776 0 863800 -10.744777 -10.744777 -0.045504162 -0.017034978 -0.079064631 -0.040412877 -10.744777 0 863900 -10.744777 -10.744777 0.0041406268 -0.0014017666 0.0038006203 0.010023027 -10.744777 0 864000 -10.744777 -10.744777 0.0022978897 0.00030178882 0.0047460561 0.0018458242 -10.744777 0 864100 -10.744777 -10.744777 0.0011377135 0.0013672666 0.001537525 0.00050834886 -10.744777 0 864200 -10.744777 -10.744777 9.0219743e-05 0.00022487607 1.3946836e-05 3.1836318e-05 -10.744777 0 864216 -10.744777 -10.744777 -5.3293929e-08 5.2507907e-07 -5.6019283e-07 -1.2476803e-07 -10.744777 0 Loop time of 4.22666 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7447418595 -10.7447767113 -10.7447767113 Force two-norm initial, final = 0.0248434 7.1049e-08 Force max component initial, final = 0.0207863 1.43166e-08 Final line search alpha, max atom move = 0.5 7.15832e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5533 | 3.5533 | 3.5533 | 0.0 | 84.07 Neigh | 0.023601 | 0.023601 | 0.023601 | 0.0 | 0.56 Comm | 0.20079 | 0.20079 | 0.20079 | 0.0 | 4.75 Output | 0.016539 | 0.016539 | 0.016539 | 0.0 | 0.39 Modify | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 0.03 Other | | 0.4311 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 864216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864216 -10.743925 -10.743925 1.4800703 -1.2272673 1.6410253 4.0264529 -10.743925 0 864300 -10.743934 -10.743934 -0.038538299 -0.10606968 -0.0051500895 -0.0043951286 -10.743934 0 864400 -10.743934 -10.743934 -0.001607844 -0.0024410575 -0.0077699935 0.0053875191 -10.743934 0 864500 -10.743934 -10.743934 0.013981053 0.029783373 -0.0014445162 0.013604304 -10.743934 0 864600 -10.743934 -10.743934 -0.00016403172 -5.8355026e-05 -8.0148828e-05 -0.00035359131 -10.743934 0 864700 -10.743934 -10.743934 -0.00039936293 -0.00072622773 -0.00068302579 0.00021116472 -10.743934 0 864767 -10.743934 -10.743934 -0.00052752671 -0.00077825994 -0.00046306256 -0.00034125764 -10.743934 0 Loop time of 3.3023 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7439254426 -10.7439343591 -10.7439343591 Force two-norm initial, final = 0.0121078 2.64329e-06 Force max component initial, final = 0.0105776 2.04467e-06 Final line search alpha, max atom move = 1 2.04467e-06 Iterations, force evaluations = 551 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7541 | 2.7541 | 2.7541 | 0.0 | 83.40 Neigh | 0.022626 | 0.022626 | 0.022626 | 0.0 | 0.69 Comm | 0.15424 | 0.15424 | 0.15424 | 0.0 | 4.67 Output | 0.016507 | 0.016507 | 0.016507 | 0.0 | 0.50 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.03 Other | | 0.3537 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 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 : 864767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864767 -10.744118 -10.744118 -0.062587341 0.47668798 -0.26584353 -0.39860646 -10.744118 0 864800 -10.744119 -10.744119 0.29886793 0.31946735 0.33530369 0.24183277 -10.744119 0 864900 -10.74412 -10.74412 -0.0057723955 -0.0081851484 -0.016707818 0.0075757802 -10.74412 0 865000 -10.74412 -10.74412 -6.5663782e-05 -8.6655846e-05 -0.00011780801 7.4725116e-06 -10.74412 0 865100 -10.74412 -10.74412 -8.4646966e-05 -0.00022457134 -4.5745333e-05 1.6375772e-05 -10.74412 0 865127 -10.74412 -10.74412 1.0430277e-07 -6.9080069e-06 5.0435917e-06 2.1773236e-06 -10.74412 0 Loop time of 2.14184 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7441183387 -10.7441196028 -10.7441196028 Force two-norm initial, final = 0.00196979 3.85612e-08 Force max component initial, final = 0.00125234 1.81483e-08 Final line search alpha, max atom move = 0.5 9.07417e-09 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9345 | 1.9345 | 1.9345 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033118 | 0.033118 | 0.033118 | 0.0 | 1.55 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.03 Other | | 0.1734 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 865127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865127 -10.745306 -10.745306 -1.7610197 1.8928073 -2.1311654 -5.0447009 -10.745306 0 865200 -10.74532 -10.74532 0.12786545 0.0027418632 0.12014892 0.26070555 -10.74532 0 865300 -10.74532 -10.74532 -0.012499497 -0.004217238 0.01576444 -0.049045693 -10.74532 0 865400 -10.74532 -10.74532 0.0010139794 -0.0036726015 0.00049845585 0.0062160837 -10.74532 0 865482 -10.74532 -10.74532 -1.1190436e-06 -2.3834935e-05 -2.358498e-05 4.4062784e-05 -10.74532 0 Loop time of 2.14095 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.745305783 -10.745320182 -10.745320182 Force two-norm initial, final = 0.0155138 3.14785e-07 Force max component initial, final = 0.0132533 1.15762e-07 Final line search alpha, max atom move = 0.5 5.78811e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7147 | 1.7147 | 1.7147 | 0.0 | 80.09 Neigh | 0.0031903 | 0.0031903 | 0.0031903 | 0.0 | 0.15 Comm | 0.11056 | 0.11056 | 0.11056 | 0.0 | 5.16 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.03 Other | | 0.3117 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 865482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865482 -10.747416 -10.747416 -3.1059673 3.5739864 -3.9631691 -8.9287191 -10.747416 0 865500 -10.747455 -10.747455 0.52010097 0.17211346 0.71816677 0.67002267 -10.747455 0 865600 -10.74746 -10.74746 0.044637092 -0.0047717952 0.03592422 0.10275885 -10.74746 0 865700 -10.74746 -10.74746 -0.0020435286 -0.0059219154 0.010639805 -0.010848475 -10.74746 0 865800 -10.74746 -10.74746 0.0015613352 0.018509499 -0.018467031 0.0046415374 -10.74746 0 865900 -10.74746 -10.74746 3.5943936e-05 0.0001864911 6.8375027e-05 -0.00014703432 -10.74746 0 865969 -10.74746 -10.74746 -0.00026465958 -3.489236e-05 -0.00026488526 -0.00049420112 -10.74746 0 Loop time of 2.91487 on 1 procs for 487 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.747415729 -10.7474604219 -10.7474604219 Force two-norm initial, final = 0.0278293 1.47691e-06 Force max component initial, final = 0.0234557 1.29831e-06 Final line search alpha, max atom move = 1 1.29831e-06 Iterations, force evaluations = 487 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4083 | 2.4083 | 2.4083 | 0.0 | 82.62 Neigh | 0.0032108 | 0.0032108 | 0.0032108 | 0.0 | 0.11 Comm | 0.13984 | 0.13984 | 0.13984 | 0.0 | 4.80 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.03 Other | | 0.3624 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 865969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865969 -10.750317 -10.750317 -4.2066575 5.2572905 -5.7557082 -12.121555 -10.750317 0 866000 -10.750393 -10.750393 -0.043824237 0.078855653 1.3327639 -1.5430922 -10.750393 0 866100 -10.7504 -10.7504 0.1883427 0.29990448 -0.06130429 0.32642791 -10.7504 0 866200 -10.7504 -10.7504 0.1728486 0.19063531 0.045872367 0.28203814 -10.7504 0 866300 -10.7504 -10.7504 0.02364952 0.028041582 0.0088437422 0.034063237 -10.7504 0 866400 -10.750401 -10.750401 -0.0040475916 -0.0077370003 -0.0039681161 -0.0004376586 -10.750401 0 866500 -10.750401 -10.750401 3.0227845e-05 2.193841e-05 3.4530607e-05 3.4214519e-05 -10.750401 0 866595 -10.750401 -10.750401 7.1606246e-08 -1.3012843e-08 -4.1004815e-08 2.688364e-07 -10.750401 0 Loop time of 3.7247 on 1 procs for 626 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7503171025 -10.7504005522 -10.7504005522 Force two-norm initial, final = 0.0385301 1.39603e-09 Force max component initial, final = 0.0318397 7.06184e-10 Final line search alpha, max atom move = 1 7.06184e-10 Iterations, force evaluations = 626 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3036 | 3.3036 | 3.3036 | 0.0 | 88.70 Neigh | 0.019491 | 0.019491 | 0.019491 | 0.0 | 0.52 Comm | 0.1203 | 0.1203 | 0.1203 | 0.0 | 3.23 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.03 Other | | 0.2798 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 866595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866595 -10.753774 -10.753774 -4.9186717 6.9334329 -7.4769113 -14.212537 -10.753774 0 866600 -10.753845 -10.753845 5.6635657 16.182294 2.471522 -1.6631192 -10.753845 0 866700 -10.753891 -10.753891 0.0077692467 0.018703606 0.013685425 -0.0090812904 -10.753891 0 866800 -10.753891 -10.753891 0.00098014395 -0.0067056393 0.0061939176 0.0034521536 -10.753891 0 866900 -10.753891 -10.753891 0.00038930947 -0.00059969998 0.0017616363 5.9921214e-06 -10.753891 0 866940 -10.753891 -10.753891 -0.00039462612 -0.00037654715 -0.00038400778 -0.00042332343 -10.753891 0 Loop time of 2.09661 on 1 procs for 345 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7537740997 -10.7538908418 -10.7538908418 Force two-norm initial, final = 0.0467129 1.80378e-06 Force max component initial, final = 0.0373263 1.11184e-06 Final line search alpha, max atom move = 1 1.11184e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7053 | 1.7053 | 1.7053 | 0.0 | 81.34 Neigh | 0.025761 | 0.025761 | 0.025761 | 0.0 | 1.23 Comm | 0.065792 | 0.065792 | 0.065792 | 0.0 | 3.14 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.021035 | 0.021035 | 0.021035 | 0.0 | 1.00 Other | | 0.2786 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 866940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866940 -10.757401 -10.757401 -5.0567987 8.5508875 -9.0544978 -14.666786 -10.757401 0 867000 -10.757527 -10.757527 -0.045600024 0.27026148 -0.76311115 0.3560496 -10.757527 0 867100 -10.757528 -10.757528 0.0015302651 0.014198403 0.0034110986 -0.013018707 -10.757528 0 867200 -10.757528 -10.757528 -0.012800118 0.021139596 -0.0085296283 -0.051010323 -10.757528 0 867300 -10.757528 -10.757528 0.00071494725 0.0006080068 0.00062994122 0.00090689372 -10.757528 0 867400 -10.757528 -10.757528 0.0003063612 0.00039389395 0.00038877378 0.00013641588 -10.757528 0 867500 -10.757528 -10.757528 8.2348023e-05 0.0001519737 5.3506351e-05 4.1564019e-05 -10.757528 0 867520 -10.757528 -10.757528 3.1881367e-05 4.0220273e-05 9.8268235e-06 4.5597005e-05 -10.757528 0 Loop time of 3.49178 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 = -10.7574013666 -10.7575284848 -10.7575284848 Force two-norm initial, final = 0.0512837 1.66212e-07 Force max component initial, final = 0.0385125 1.19738e-07 Final line search alpha, max atom move = 1 1.19738e-07 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0394 | 3.0394 | 3.0394 | 0.0 | 87.04 Neigh | 0.024673 | 0.024673 | 0.024673 | 0.0 | 0.71 Comm | 0.17979 | 0.17979 | 0.17979 | 0.0 | 5.15 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.03 Other | | 0.2466 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 867520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867520 -10.760626 -10.760626 -4.1990462 10.477071 -10.324354 -12.749855 -10.760626 0 867600 -10.760726 -10.760726 0.21287861 0.41376836 -0.36260038 0.58746786 -10.760726 0 867700 -10.760726 -10.760726 -0.046812796 -0.088976738 -0.020003034 -0.031458616 -10.760726 0 867800 -10.760726 -10.760726 -0.0020644787 -0.0044642791 0.0019849635 -0.0037141204 -10.760726 0 867809 -10.760726 -10.760726 0.00037227386 0.00036906041 0.00054297638 0.00020478478 -10.760726 0 Loop time of 1.74721 on 1 procs for 289 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7606258639 -10.7607264403 -10.7607264403 Force two-norm initial, final = 0.0516853 2.33858e-06 Force max component initial, final = 0.033473 1.4256e-06 Final line search alpha, max atom move = 1 1.4256e-06 Iterations, force evaluations = 289 577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5021 | 1.5021 | 1.5021 | 0.0 | 85.97 Neigh | 0.043102 | 0.043102 | 0.043102 | 0.0 | 2.47 Comm | 0.051561 | 0.051561 | 0.051561 | 0.0 | 2.95 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.03 Other | | 0.1498 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 867809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867809 -10.76271 -10.76271 -2.5813485 11.434291 -11.16075 -8.0175871 -10.76271 0 867900 -10.762757 -10.762757 -0.01555243 0.016954314 0.035834594 -0.099446197 -10.762757 0 868000 -10.762757 -10.762757 -0.027279743 -0.023807754 -0.027982428 -0.030049047 -10.762757 0 868100 -10.762757 -10.762757 -0.0016547457 -0.0074891276 -0.014263264 0.016788155 -10.762757 0 868200 -10.762757 -10.762757 -0.00019039239 0.0013685105 -0.0038246498 0.0018849621 -10.762757 0 868300 -10.762757 -10.762757 9.3701328e-06 8.3419326e-05 -0.00012087153 6.55626e-05 -10.762757 0 868400 -10.762757 -10.762757 1.185147e-05 -0.0001102785 7.9379396e-05 6.6453511e-05 -10.762757 0 868483 -10.762757 -10.762757 -3.1862912e-06 -2.0931045e-06 -5.7182427e-06 -1.7475263e-06 -10.762757 0 Loop time of 4.02637 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7627101321 -10.7627571515 -10.7627571515 Force two-norm initial, final = 0.0471905 1.66522e-08 Force max component initial, final = 0.0300149 1.50129e-08 Final line search alpha, max atom move = 1 1.50129e-08 Iterations, force evaluations = 674 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3759 | 3.3759 | 3.3759 | 0.0 | 83.85 Neigh | 0.0042298 | 0.0042298 | 0.0042298 | 0.0 | 0.11 Comm | 0.18392 | 0.18392 | 0.18392 | 0.0 | 4.57 Output | 0.02056 | 0.02056 | 0.02056 | 0.0 | 0.51 Modify | 0.0013092 | 0.0013092 | 0.0013092 | 0.0 | 0.03 Other | | 0.4404 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868483 -10.762786 -10.762786 -0.041864784 11.333755 -11.34166 -0.11768941 -10.762786 0 868500 -10.762798 -10.762798 -0.054561393 0.02499932 0.095619129 -0.28430263 -10.762798 0 868600 -10.762799 -10.762799 -0.00029660125 -0.0024741805 -0.0027972389 0.0043816156 -10.762799 0 868700 -10.762799 -10.762799 -4.1650307e-05 -0.0021672316 -0.0018743874 0.0039166681 -10.762799 0 868800 -10.762799 -10.762799 0.00035041817 -0.00042253325 -0.00016151238 0.0016353001 -10.762799 0 868900 -10.762799 -10.762799 -8.4219822e-05 -0.00017612173 5.8901034e-05 -0.00013543877 -10.762799 0 869000 -10.762799 -10.762799 -1.0477981e-05 3.2083859e-06 3.9154823e-06 -3.855781e-05 -10.762799 0 869086 -10.762799 -10.762799 -2.6500295e-07 -6.4156283e-07 -2.8710761e-07 1.3366158e-07 -10.762799 0 Loop time of 3.58226 on 1 procs for 603 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7627862441 -10.7627989998 -10.7627989998 Force two-norm initial, final = 0.0421193 2.78329e-09 Force max component initial, final = 0.0297691 1.68346e-09 Final line search alpha, max atom move = 1 1.68346e-09 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9351 | 2.9351 | 2.9351 | 0.0 | 81.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22137 | 0.22137 | 0.22137 | 0.0 | 6.18 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.03 Other | | 0.4243 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 869086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869086 -10.760179 -10.760179 3.5112391 10.720031 -10.814113 10.627799 -10.760179 0 869100 -10.760243 -10.760243 0.66455401 4.0477209 -0.67198709 -1.3820718 -10.760243 0 869200 -10.760254 -10.760254 0.22716742 0.19035707 0.087939844 0.40320535 -10.760254 0 869300 -10.760254 -10.760254 0.011943039 0.041269174 0.02171869 -0.027158748 -10.760254 0 869400 -10.760254 -10.760254 -0.0067575476 -0.0067876266 -0.007020973 -0.0064640433 -10.760254 0 869500 -10.760254 -10.760254 -3.6428761e-06 2.3282801e-05 8.7774249e-05 -0.00012198568 -10.760254 0 869503 -10.760254 -10.760254 -0.0011012556 -0.00082187647 -0.0016612706 -0.00082061979 -10.760254 0 Loop time of 2.42185 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 = -10.7601794961 -10.7602539497 -10.7602539497 Force two-norm initial, final = 0.0492107 5.34421e-06 Force max component initial, final = 0.0283844 4.36215e-06 Final line search alpha, max atom move = 1 4.36215e-06 Iterations, force evaluations = 417 819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7594 | 1.7594 | 1.7594 | 0.0 | 72.65 Neigh | 0.0031378 | 0.0031378 | 0.0031378 | 0.0 | 0.13 Comm | 0.092267 | 0.092267 | 0.092267 | 0.0 | 3.81 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.021224 | 0.021224 | 0.021224 | 0.0 | 0.88 Other | | 0.5456 | | | 22.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 869503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869503 -10.754736 -10.754736 7.3998284 9.0687735 -9.5616582 22.69237 -10.754736 0 869600 -10.755011 -10.755011 -0.72366273 -1.0042108 -0.45932822 -0.70744915 -10.755011 0 869700 -10.755016 -10.755016 -0.048511971 -0.18037861 -0.23634567 0.27118837 -10.755016 0 869800 -10.755016 -10.755016 -0.0016297536 -0.0081525756 -0.027718438 0.030981753 -10.755016 0 869900 -10.755016 -10.755016 0.053762002 0.03155151 0.067209462 0.062525035 -10.755016 0 870000 -10.755016 -10.755016 0.005759637 0.014192578 -0.00015645858 0.0032427918 -10.755016 0 870100 -10.755016 -10.755016 -0.00019284307 7.8248463e-05 0.0026819396 -0.0033387173 -10.755016 0 870200 -10.755016 -10.755016 -0.0026818383 -0.0035421743 -0.0013801659 -0.0031231749 -10.755016 0 870300 -10.755016 -10.755016 9.3989801e-05 4.1474026e-05 8.1206645e-05 0.00015928873 -10.755016 0 870336 -10.755016 -10.755016 2.1456347e-05 0.00013490506 1.3203054e-05 -8.3739075e-05 -10.755016 0 Loop time of 4.96778 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7547356661 -10.75501641 -10.75501641 Force two-norm initial, final = 0.0702819 4.21669e-07 Force max component initial, final = 0.0595686 3.54177e-07 Final line search alpha, max atom move = 1 3.54177e-07 Iterations, force evaluations = 833 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4015 | 4.4015 | 4.4015 | 0.0 | 88.60 Neigh | 0.0074909 | 0.0074909 | 0.0074909 | 0.0 | 0.15 Comm | 0.20127 | 0.20127 | 0.20127 | 0.0 | 4.05 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.0016141 | 0.0016141 | 0.0016141 | 0.0 | 0.03 Other | | 0.3556 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 870336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870336 -10.746932 -10.746932 11.100534 6.844327 -7.5459078 34.003184 -10.746932 0 870400 -10.747511 -10.747511 0.17314819 0.32432701 -0.30274176 0.4978593 -10.747511 0 870500 -10.747519 -10.747519 -0.039082426 -0.0099297054 -0.0024951081 -0.10482247 -10.747519 0 870600 -10.74752 -10.74752 0.084016169 0.087251 0.049366552 0.11543096 -10.74752 0 870700 -10.74752 -10.74752 -0.2156441 -0.281578 -0.15223323 -0.21312109 -10.74752 0 870800 -10.74752 -10.74752 0.014658213 0.019615207 0.00392658 0.020432853 -10.74752 0 870900 -10.74752 -10.74752 -0.0016921609 -0.0067918422 0.00066624069 0.0010491187 -10.74752 0 870946 -10.74752 -10.74752 -0.00017454357 -0.0001584281 0.00023164583 -0.00059684843 -10.74752 0 Loop time of 3.63513 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7469317582 -10.7475203064 -10.7475203064 Force two-norm initial, final = 0.0954409 1.81398e-06 Force max component initial, final = 0.0892814 1.5669e-06 Final line search alpha, max atom move = 1 1.5669e-06 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2497 | 3.2497 | 3.2497 | 0.0 | 89.40 Neigh | 0.022748 | 0.022748 | 0.022748 | 0.0 | 0.63 Comm | 0.099528 | 0.099528 | 0.099528 | 0.0 | 2.74 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 0.03 Other | | 0.2617 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 870946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870946 -10.737681 -10.737681 13.794332 4.2852899 -5.4148193 42.512524 -10.737681 0 871000 -10.738508 -10.738508 -2.5054128 -2.8174294 -2.5062508 -2.1925581 -10.738508 0 871100 -10.738559 -10.738559 0.0089502162 -0.059420039 0.034550038 0.05172065 -10.738559 0 871200 -10.73856 -10.73856 0.024011089 0.023894722 0.073696684 -0.025558138 -10.73856 0 871300 -10.73856 -10.73856 -9.4662019e-05 -6.7325037e-06 -0.00024356635 -3.3687204e-05 -10.73856 0 871331 -10.73856 -10.73856 -4.0682953e-05 5.6916888e-06 0.00014383299 -0.00027157354 -10.73856 0 Loop time of 2.3423 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 = -10.7376813767 -10.7385597184 -10.7385597184 Force two-norm initial, final = 0.115923 1.1141e-06 Force max component initial, final = 0.111665 7.13224e-07 Final line search alpha, max atom move = 1 7.13224e-07 Iterations, force evaluations = 385 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0538 | 2.0538 | 2.0538 | 0.0 | 87.68 Neigh | 0.093257 | 0.093257 | 0.093257 | 0.0 | 3.98 Comm | 0.055709 | 0.055709 | 0.055709 | 0.0 | 2.38 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.03 Other | | 0.1387 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 871331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871331 -10.727962 -10.727962 15.11183 1.7822698 -3.6651767 47.218398 -10.727962 0 871400 -10.728991 -10.728991 0.90301094 0.99400009 0.65153223 1.0635005 -10.728991 0 871500 -10.729009 -10.729009 0.01583321 -0.0023295131 0.16900017 -0.11917103 -10.729009 0 871600 -10.72901 -10.72901 -0.027927456 0.015007516 -0.028564843 -0.07022504 -10.72901 0 871700 -10.72901 -10.72901 -0.0033036013 0.0057214645 -0.014063111 -0.0015691576 -10.72901 0 871800 -10.72901 -10.72901 -0.070466645 -0.089472475 -0.090552539 -0.031374923 -10.72901 0 871900 -10.72901 -10.72901 -0.0043743124 -0.004526807 -0.0043729963 -0.004223134 -10.72901 0 871986 -10.72901 -10.72901 0.00038176442 0.00059986924 0.00061653067 -7.1106645e-05 -10.72901 0 Loop time of 3.99372 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7279616866 -10.7290099563 -10.7290099563 Force two-norm initial, final = 0.127578 2.45071e-06 Force max component initial, final = 0.124086 1.62108e-06 Final line search alpha, max atom move = 1 1.62108e-06 Iterations, force evaluations = 655 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.394 | 3.394 | 3.394 | 0.0 | 84.98 Neigh | 0.095294 | 0.095294 | 0.095294 | 0.0 | 2.39 Comm | 0.16737 | 0.16737 | 0.16737 | 0.0 | 4.19 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.03 Other | | 0.3356 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 871986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871986 -10.718518 -10.718518 15.269818 -0.20466678 -2.3054908 48.319613 -10.718518 0 872000 -10.719414 -10.719414 -2.9616344 11.51933 -16.717344 -3.6868889 -10.719414 0 872100 -10.71959 -10.71959 -0.30671935 -0.0090645713 -0.60224928 -0.30884419 -10.71959 0 872200 -10.719593 -10.719593 0.034622198 0.039238319 -0.02725349 0.091881766 -10.719593 0 872300 -10.719593 -10.719593 -0.0051347846 0.012088074 -0.0051162067 -0.022376221 -10.719593 0 872400 -10.719593 -10.719593 0.0013845905 0.0038408249 -0.0023662647 0.0026792114 -10.719593 0 872500 -10.719593 -10.719593 -0.00023291062 1.7635444e-05 -0.00048501622 -0.00023135109 -10.719593 0 872600 -10.719593 -10.719593 4.9301245e-05 7.5514277e-05 1.766766e-05 5.4721798e-05 -10.719593 0 872675 -10.719593 -10.719593 -3.5497172e-06 4.6093582e-06 -7.0304451e-06 -8.2280647e-06 -10.719593 0 Loop time of 4.17631 on 1 procs for 689 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7185183569 -10.7195926517 -10.7195926517 Force two-norm initial, final = 0.130201 3.14057e-08 Force max component initial, final = 0.12705 2.16326e-08 Final line search alpha, max atom move = 1 2.16326e-08 Iterations, force evaluations = 689 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5907 | 3.5907 | 3.5907 | 0.0 | 85.98 Neigh | 0.076077 | 0.076077 | 0.076077 | 0.0 | 1.82 Comm | 0.13969 | 0.13969 | 0.13969 | 0.0 | 3.34 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0013313 | 0.0013313 | 0.0013313 | 0.0 | 0.03 Other | | 0.3683 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 28 Dangerous builds = 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 : 872675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872675 -10.709807 -10.709807 14.566427 -1.5628381 -1.3408945 46.603013 -10.709807 0 872700 -10.71071 -10.71071 -0.37864106 -0.0087412621 -1.6696235 0.54244155 -10.71071 0 872800 -10.710789 -10.710789 -1.0184725 -1.2851413 -1.6462302 -0.12404593 -10.710789 0 872900 -10.710794 -10.710794 -0.28479563 0.23636631 -0.29416814 -0.79658506 -10.710794 0 873000 -10.710795 -10.710795 -0.12036265 -0.29756031 -0.011861604 -0.051666023 -10.710795 0 873100 -10.710795 -10.710795 -0.033919792 -0.028612058 -0.053949247 -0.01919807 -10.710795 0 873200 -10.710795 -10.710795 -0.0084398218 0.0092581351 -0.017246689 -0.017330912 -10.710795 0 873300 -10.710795 -10.710795 0.0010293028 0.00021334657 0.0023770969 0.00049746505 -10.710795 0 873391 -10.710795 -10.710795 -5.5186857e-08 -8.1834057e-06 -7.1516686e-06 1.5169514e-05 -10.710795 0 Loop time of 4.39086 on 1 procs for 716 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7098071067 -10.7107949826 -10.7107949826 Force two-norm initial, final = 0.125532 2.52115e-07 Force max component initial, final = 0.122609 6.28292e-08 Final line search alpha, max atom move = 0.5 3.14146e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6481 | 3.6481 | 3.6481 | 0.0 | 83.09 Neigh | 0.10611 | 0.10611 | 0.10611 | 0.0 | 2.42 Comm | 0.088788 | 0.088788 | 0.088788 | 0.0 | 2.02 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.00 Modify | 0.0013795 | 0.0013795 | 0.0013795 | 0.0 | 0.03 Other | | 0.5462 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 873391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873391 -10.702053 -10.702053 13.318804 -2.3375103 -0.70060107 42.994523 -10.702053 0 873400 -10.702666 -10.702666 2.2846364 -20.134857 22.201347 4.7874194 -10.702666 0 873500 -10.70288 -10.70288 -0.14606125 -0.34669336 -0.17176151 0.080271114 -10.70288 0 873600 -10.702885 -10.702885 -0.14333393 -0.11852318 -0.25601687 -0.055461721 -10.702885 0 873700 -10.702887 -10.702887 -0.10038427 0.0028627332 0.0040543095 -0.30806985 -10.702887 0 873800 -10.702891 -10.702891 0.124993 0.18561753 -0.056217895 0.24557936 -10.702891 0 873900 -10.702892 -10.702892 0.004608953 0.0017383334 0.0096009289 0.0024875967 -10.702892 0 874000 -10.702892 -10.702892 0.00098540048 0.006565322 0.010228143 -0.013837263 -10.702892 0 874100 -10.702892 -10.702892 0.00039597547 0.00065540052 0.00016366866 0.00036885723 -10.702892 0 874116 -10.702892 -10.702892 -0.00011355719 -8.9277567e-05 -0.0001731561 -7.8237912e-05 -10.702892 0 Loop time of 4.38878 on 1 procs for 725 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7020534717 -10.7028915718 -10.7028915718 Force two-norm initial, final = 0.115868 5.8987e-07 Force max component initial, final = 0.113183 4.56058e-07 Final line search alpha, max atom move = 1 4.56058e-07 Iterations, force evaluations = 725 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5575 | 3.5575 | 3.5575 | 0.0 | 81.06 Neigh | 0.050611 | 0.050611 | 0.050611 | 0.0 | 1.15 Comm | 0.20654 | 0.20654 | 0.20654 | 0.0 | 4.71 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.03 Other | | 0.5725 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 874116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874116 -10.703192 -10.703192 -0.66935285 -0.10472229 -0.27444574 -1.6288905 -10.703192 0 874200 -10.703194 -10.703194 -0.034405319 -0.033797982 -0.056057805 -0.013360169 -10.703194 0 874300 -10.703194 -10.703194 -0.00051751899 -0.0020784508 -0.001054102 0.0015799959 -10.703194 0 874400 -10.703194 -10.703194 0.00072899143 -0.00060766923 0.00093333688 0.0018613066 -10.703194 0 874478 -10.703194 -10.703194 4.4676363e-05 8.512923e-05 -3.6681551e-05 8.558141e-05 -10.703194 0 Loop time of 2.14882 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7031923711 -10.7031937328 -10.7031937328 Force two-norm initial, final = 0.00445128 3.85094e-07 Force max component initial, final = 0.00429048 2.25419e-07 Final line search alpha, max atom move = 0.5 1.1271e-07 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7865 | 1.7865 | 1.7865 | 0.0 | 83.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053432 | 0.053432 | 0.053432 | 0.0 | 2.49 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.03 Other | | 0.3081 | | | 14.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874478 -10.695657 -10.695657 11.535398 -3.2257268 -0.27845531 38.110375 -10.695657 0 874500 -10.696256 -10.696256 -0.86377005 0.82734508 -0.96255466 -2.4561006 -10.696256 0 874600 -10.696317 -10.696317 -0.42146693 -0.46515034 -0.34570504 -0.4535454 -10.696317 0 874700 -10.696318 -10.696318 -0.15509041 -0.22825101 -0.20504088 -0.031979332 -10.696318 0 874800 -10.696318 -10.696318 -0.11691076 -0.096333816 -0.31575631 0.061357831 -10.696318 0 874900 -10.696318 -10.696318 0.010148534 0.010330193 0.0085180522 0.011597357 -10.696318 0 875000 -10.696318 -10.696318 0.0021420314 0.0024469826 0.0017174742 0.0022616372 -10.696318 0 875022 -10.696318 -10.696318 -0.00010192209 -9.3710617e-05 -0.00020037681 -1.1678841e-05 -10.696318 0 Loop time of 3.31769 on 1 procs for 544 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6956571211 -10.6963183807 -10.6963183807 Force two-norm initial, final = 0.102893 8.20635e-07 Force max component initial, final = 0.100379 5.28015e-07 Final line search alpha, max atom move = 1 5.28015e-07 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8787 | 2.8787 | 2.8787 | 0.0 | 86.77 Neigh | 0.032178 | 0.032178 | 0.032178 | 0.0 | 0.97 Comm | 0.07328 | 0.07328 | 0.07328 | 0.0 | 2.21 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.02141 | 0.02141 | 0.02141 | 0.0 | 0.65 Other | | 0.312 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875022 -10.690017 -10.690017 10.236222 -2.5555662 -0.024447295 33.28868 -10.690017 0 875100 -10.690519 -10.690519 0.3376736 0.061972251 0.26602685 0.6850217 -10.690519 0 875200 -10.690522 -10.690522 -0.016499883 -0.017481999 -0.022381512 -0.0096361391 -10.690522 0 875300 -10.690522 -10.690522 -0.051708962 -0.039293101 -0.10276984 -0.013063945 -10.690522 0 875400 -10.690522 -10.690522 -0.0013381034 -0.0027555816 -0.0036094912 0.0023507625 -10.690522 0 875500 -10.690522 -10.690522 -0.00036488697 -0.00019828791 -0.00069255339 -0.0002038196 -10.690522 0 875600 -10.690522 -10.690522 -0.00059012878 -0.00055507652 -0.0014564066 0.00024109681 -10.690522 0 875700 -10.690522 -10.690522 -1.239748e-07 -1.3659724e-06 -2.5606281e-06 3.5546761e-06 -10.690522 0 875727 -10.690522 -10.690522 -2.3329244e-07 4.05985e-06 3.3073938e-07 -5.0904667e-06 -10.690522 0 Loop time of 4.26739 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6900174957 -10.6905221259 -10.6905221259 Force two-norm initial, final = 0.089789 2.1424e-08 Force max component initial, final = 0.0877257 1.3415e-08 Final line search alpha, max atom move = 0.5 6.70749e-09 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5284 | 3.5284 | 3.5284 | 0.0 | 82.68 Neigh | 0.088161 | 0.088161 | 0.088161 | 0.0 | 2.07 Comm | 0.22602 | 0.22602 | 0.22602 | 0.0 | 5.30 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0013781 | 0.0013781 | 0.0013781 | 0.0 | 0.03 Other | | 0.4232 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 20 Dangerous builds = 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 : 875727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875727 -10.685424 -10.685424 8.2907243 -2.5527045 0.092566497 27.332311 -10.685424 0 875800 -10.685772 -10.685772 0.26831285 0.52546038 -0.22809416 0.50757232 -10.685772 0 875900 -10.685774 -10.685774 0.081580382 0.2107646 0.052666417 -0.018689874 -10.685774 0 876000 -10.685774 -10.685774 0.053499874 0.026065554 0.0080722313 0.12636184 -10.685774 0 876100 -10.685774 -10.685774 0.005162228 0.050388913 -0.009085496 -0.025816733 -10.685774 0 876200 -10.685774 -10.685774 -0.0014566705 -0.0010420943 -0.0017431235 -0.0015847937 -10.685774 0 876300 -10.685774 -10.685774 -1.606712e-05 -0.00023085894 0.00028764476 -0.00010498717 -10.685774 0 876400 -10.685774 -10.685774 3.6465037e-05 2.7282356e-05 4.241598e-05 3.9696774e-05 -10.685774 0 876420 -10.685774 -10.685774 -1.612796e-05 -2.7152605e-05 -6.2061473e-06 -1.5025127e-05 -10.685774 0 Loop time of 4.19428 on 1 procs for 693 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6854241653 -10.6857743654 -10.6857743654 Force two-norm initial, final = 0.0738581 8.36975e-08 Force max component initial, final = 0.0720638 7.16223e-08 Final line search alpha, max atom move = 1 7.16223e-08 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5659 | 3.5659 | 3.5659 | 0.0 | 85.02 Neigh | 0.049271 | 0.049271 | 0.049271 | 0.0 | 1.17 Comm | 0.20472 | 0.20472 | 0.20472 | 0.0 | 4.88 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.021698 | 0.021698 | 0.021698 | 0.0 | 0.52 Other | | 0.3525 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 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 : 876420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876420 -10.681782 -10.681782 6.4103384 -2.3686286 0.11902791 21.480616 -10.681782 0 876500 -10.682001 -10.682001 0.36980524 -0.86950848 1.696352 0.28257223 -10.682001 0 876600 -10.682004 -10.682004 -0.1550425 -0.22988283 -0.043286342 -0.19195834 -10.682004 0 876700 -10.682005 -10.682005 0.062508756 -0.051019136 0.12697718 0.11156822 -10.682005 0 876800 -10.682005 -10.682005 0.036158005 0.014035508 0.10288011 -0.0084415981 -10.682005 0 876900 -10.682005 -10.682005 0.010378394 -0.020273229 0.010960879 0.04044753 -10.682005 0 877000 -10.682005 -10.682005 -0.00033916081 0.018186056 -0.014794442 -0.0044090965 -10.682005 0 877100 -10.682005 -10.682005 -0.0052772659 -0.010649793 0.0084316659 -0.013613671 -10.682005 0 877200 -10.682005 -10.682005 0.0055144463 0.0090766993 0.00046835075 0.0069982889 -10.682005 0 877300 -10.682005 -10.682005 0.0065047403 0.0098494974 0.0027366553 0.0069280683 -10.682005 0 877400 -10.682005 -10.682005 9.8815168e-05 0.00013689312 3.1766868e-05 0.00012778552 -10.682005 0 877500 -10.682005 -10.682005 -4.9131064e-07 -7.0971951e-06 -4.3084547e-06 9.9317179e-06 -10.682005 0 877502 -10.682005 -10.682005 1.2105625e-07 4.8499719e-06 1.9590649e-06 -6.4458681e-06 -10.682005 0 Loop time of 6.46094 on 1 procs for 1082 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6817824862 -10.6820051969 -10.6820051969 Force two-norm initial, final = 0.0581764 3.50356e-08 Force max component initial, final = 0.0566585 1.70021e-08 Final line search alpha, max atom move = 0.5 8.50107e-09 Iterations, force evaluations = 1082 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3196 | 5.3196 | 5.3196 | 0.0 | 82.34 Neigh | 0.04844 | 0.04844 | 0.04844 | 0.0 | 0.75 Comm | 0.33629 | 0.33629 | 0.33629 | 0.0 | 5.21 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.01 Modify | 0.0021222 | 0.0021222 | 0.0021222 | 0.0 | 0.03 Other | | 0.7541 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 877502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877502 -10.679027 -10.679027 4.8072053 -1.9099339 0.1325465 16.199003 -10.679027 0 877600 -10.679156 -10.679156 -0.28321864 -0.45022692 0.19617721 -0.5956062 -10.679156 0 877700 -10.679156 -10.679156 -0.0056914919 -0.0035376036 -0.0059282314 -0.0076086407 -10.679156 0 877800 -10.679156 -10.679156 -0.0004163493 0.00071750711 -0.00075713652 -0.0012094185 -10.679156 0 877872 -10.679156 -10.679156 -6.5072601e-06 4.062604e-05 3.0895687e-05 -9.1043507e-05 -10.679156 0 Loop time of 2.23941 on 1 procs for 370 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6790267549 -10.6791558882 -10.6791558882 Force two-norm initial, final = 0.0439196 3.38094e-07 Force max component initial, final = 0.0427412 2.40221e-07 Final line search alpha, max atom move = 0.5 1.20111e-07 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8811 | 1.8811 | 1.8811 | 0.0 | 84.00 Neigh | 0.046342 | 0.046342 | 0.046342 | 0.0 | 2.07 Comm | 0.095216 | 0.095216 | 0.095216 | 0.0 | 4.25 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.03 Other | | 0.2159 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 877872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877872 -10.677116 -10.677116 3.4714842 -1.1887302 0.12107274 11.48211 -10.677116 0 877900 -10.677177 -10.677177 -0.75591764 0.29267608 -1.3867654 -1.1736637 -10.677177 0 878000 -10.677181 -10.677181 0.062657895 0.037326324 0.021684181 0.12896318 -10.677181 0 878100 -10.677181 -10.677181 0.020145039 0.01588697 0.0040230384 0.040525107 -10.677181 0 878200 -10.677181 -10.677181 0.0060607106 -0.0023590254 0.00092195484 0.019619202 -10.677181 0 878300 -10.677181 -10.677181 0.00337447 0.00099655544 0.01145774 -0.0023308856 -10.677181 0 878400 -10.677181 -10.677181 0.0064255646 0.0097703124 0.0057852097 0.0037211717 -10.677181 0 878472 -10.677181 -10.677181 -0.0010749679 -0.0014249462 -0.001115264 -0.00068469339 -10.677181 0 Loop time of 3.60936 on 1 procs for 600 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6771159794 -10.6771809592 -10.6771809592 Force two-norm initial, final = 0.0310696 5.36338e-06 Force max component initial, final = 0.0303032 3.7614e-06 Final line search alpha, max atom move = 1 3.7614e-06 Iterations, force evaluations = 600 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9287 | 2.9287 | 2.9287 | 0.0 | 81.14 Neigh | 0.025772 | 0.025772 | 0.025772 | 0.0 | 0.71 Comm | 0.11534 | 0.11534 | 0.11534 | 0.0 | 3.20 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.041947 | 0.041947 | 0.041947 | 0.0 | 1.16 Other | | 0.4974 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 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 : 878472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878472 -10.67603 -10.67603 2.1773743 -0.32354883 0.21651954 6.6391521 -10.67603 0 878500 -10.676051 -10.676051 -0.16389804 -0.12846097 -0.30559784 -0.057635315 -10.676051 0 878600 -10.676052 -10.676052 0.007269568 -0.096078842 -0.016062097 0.13394964 -10.676052 0 878700 -10.676052 -10.676052 0.0066911771 0.039472477 0.027141345 -0.04654029 -10.676052 0 878800 -10.676052 -10.676052 -0.031475786 -0.085507072 -0.0059438254 -0.0029764617 -10.676052 0 878900 -10.676052 -10.676052 -0.01469748 -0.014578125 -0.013841717 -0.015672597 -10.676052 0 879000 -10.676052 -10.676052 0.022640336 0.017459825 0.022387005 0.028074179 -10.676052 0 879100 -10.676052 -10.676052 -0.00016864549 -8.8394418e-05 -0.00018548496 -0.00023205711 -10.676052 0 879188 -10.676052 -10.676052 8.3483426e-08 7.9414957e-08 1.7551565e-07 -4.4803342e-09 -10.676052 0 Loop time of 4.29383 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6760296563 -10.6760523034 -10.6760523034 Force two-norm initial, final = 0.0179115 1.04252e-08 Force max component initial, final = 0.017525 2.83467e-09 Final line search alpha, max atom move = 0.5 1.41734e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8308 | 3.8308 | 3.8308 | 0.0 | 89.22 Neigh | 0.02365 | 0.02365 | 0.02365 | 0.0 | 0.55 Comm | 0.12354 | 0.12354 | 0.12354 | 0.0 | 2.88 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 0.03 Other | | 0.3143 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 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 : 879188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879188 -10.675752 -10.675752 0.71968638 0.18464917 0.1523797 1.8220303 -10.675752 0 879200 -10.675754 -10.675754 -0.78109024 -0.15477204 -1.4090568 -0.77944188 -10.675754 0 879300 -10.675755 -10.675755 0.015361098 0.02790499 -0.056143131 0.074321435 -10.675755 0 879400 -10.675755 -10.675755 -0.026905593 -0.034173117 -0.049825139 0.0032814763 -10.675755 0 879500 -10.675755 -10.675755 0.015465117 0.038995467 0.012028146 -0.0046282632 -10.675755 0 879600 -10.675755 -10.675755 0.012263781 0.0073013724 0.007307243 0.022182728 -10.675755 0 879700 -10.675755 -10.675755 0.00013801904 0.00016474046 7.1028329e-05 0.00017828834 -10.675755 0 879800 -10.675755 -10.675755 2.4651081e-06 -8.7228181e-06 -3.0886096e-06 1.9206752e-05 -10.675755 0 879893 -10.675755 -10.675755 -1.2699958e-07 -1.4009008e-07 2.596559e-07 -5.0056455e-07 -10.675755 0 Loop time of 4.19943 on 1 procs for 705 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6757523137 -10.6757548665 -10.6757548665 Force two-norm initial, final = 0.00499337 2.02542e-09 Force max component initial, final = 0.00481006 1.32147e-09 Final line search alpha, max atom move = 0.5 6.60737e-10 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7419 | 3.7419 | 3.7419 | 0.0 | 89.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12277 | 0.12277 | 0.12277 | 0.0 | 2.92 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.001375 | 0.001375 | 0.001375 | 0.0 | 0.03 Other | | 0.3332 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879893 -10.676278 -10.676278 -1.1088298 -0.085755011 -0.13522873 -3.1055056 -10.676278 0 879900 -10.676282 -10.676282 0.37275014 0.64078221 0.047907593 0.42956062 -10.676282 0 880000 -10.676284 -10.676284 0.012894739 0.047461387 0.006187675 -0.014964846 -10.676284 0 880100 -10.676284 -10.676284 0.057834503 0.050179299 0.069234685 0.054089525 -10.676284 0 880200 -10.676284 -10.676284 0.015038833 0.010731922 0.019261467 0.015123111 -10.676284 0 880285 -10.676284 -10.676284 -8.6757455e-05 0.00019663308 0.00014425211 -0.00060115755 -10.676284 0 Loop time of 2.33763 on 1 procs for 392 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.676278429 -10.6762842325 -10.6762842325 Force two-norm initial, final = 0.00839621 2.56795e-06 Force max component initial, final = 0.00819866 1.58706e-06 Final line search alpha, max atom move = 1 1.58706e-06 Iterations, force evaluations = 392 783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.043 | 2.043 | 2.043 | 0.0 | 87.40 Neigh | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.05 Comm | 0.070861 | 0.070861 | 0.070861 | 0.0 | 3.03 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.021148 | 0.021148 | 0.021148 | 0.0 | 0.90 Other | | 0.2014 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880285 -10.677619 -10.677619 -2.5094972 0.3831397 -0.20008354 -7.7115479 -10.677619 0 880300 -10.677645 -10.677645 -2.1996012 -0.56723423 -4.0081396 -2.0234298 -10.677645 0 880400 -10.67765 -10.67765 -0.036290608 0.0050517399 0.10123235 -0.21515591 -10.67765 0 880500 -10.67765 -10.67765 -0.041572917 -0.089618023 -0.022851974 -0.012248755 -10.67765 0 880600 -10.67765 -10.67765 0.0044967427 0.081131371 0.042505661 -0.1101468 -10.67765 0 880700 -10.67765 -10.67765 -0.01785701 0.0085136824 -0.02116599 -0.040918723 -10.67765 0 880800 -10.67765 -10.67765 0.0057910179 0.0089924817 -0.00023871608 0.0086192881 -10.67765 0 880900 -10.67765 -10.67765 -0.021440713 -0.022033275 -0.026755163 -0.015533702 -10.67765 0 881000 -10.67765 -10.67765 -4.4632874e-05 -0.00031648934 -0.00031037576 0.00049296647 -10.67765 0 881100 -10.67765 -10.67765 -6.2659567e-05 1.0320827e-05 7.759025e-06 -0.00020605855 -10.67765 0 881170 -10.67765 -10.67765 0.00011704976 0.00011626777 0.00011560818 0.00011927335 -10.67765 0 Loop time of 5.25886 on 1 procs for 885 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.677618812 -10.6776504454 -10.6776504454 Force two-norm initial, final = 0.0207956 5.58753e-07 Force max component initial, final = 0.0203576 3.14864e-07 Final line search alpha, max atom move = 1 3.14864e-07 Iterations, force evaluations = 885 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1216 | 4.1216 | 4.1216 | 0.0 | 78.37 Neigh | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.02 Comm | 0.32085 | 0.32085 | 0.32085 | 0.0 | 6.10 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.022193 | 0.022193 | 0.022193 | 0.0 | 0.42 Other | | 0.7929 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 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 : 881170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881170 -10.679788 -10.679788 -3.6799761 1.1849698 -0.095934863 -12.128963 -10.679788 0 881200 -10.679861 -10.679861 0.44937257 0.029444516 0.76767355 0.55099965 -10.679861 0 881300 -10.679865 -10.679865 0.026895961 -0.086945676 0.056511459 0.1111221 -10.679865 0 881400 -10.679866 -10.679866 -0.049380892 -0.20071146 0.076412171 -0.023843382 -10.679866 0 881500 -10.679866 -10.679866 0.037545425 0.11858414 -0.0056897644 -0.00025810018 -10.679866 0 881600 -10.679866 -10.679866 -0.032473596 0.032228448 -0.0095240056 -0.12012523 -10.679866 0 881700 -10.679866 -10.679866 -0.0077479483 0.016959783 -0.023861751 -0.016341877 -10.679866 0 881800 -10.679866 -10.679866 -0.0016532904 0.0032585232 -0.0060116166 -0.0022067778 -10.679866 0 881900 -10.679866 -10.679866 0.00058060322 0.0017492564 -0.0014234152 0.0014159685 -10.679866 0 882000 -10.679866 -10.679866 -0.0025077681 -0.0003200694 -0.0044729048 -0.0027303301 -10.679866 0 882100 -10.679866 -10.679866 4.3110553e-06 1.1258457e-05 -1.7826435e-06 3.4573523e-06 -10.679866 0 882171 -10.679866 -10.679866 -3.3076915e-06 -5.9888127e-06 -3.8742859e-07 -3.5468333e-06 -10.679866 0 Loop time of 6.01617 on 1 procs for 1001 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6797883443 -10.6798664838 -10.6798664838 Force two-norm initial, final = 0.0327985 1.88301e-08 Force max component initial, final = 0.0320148 1.58042e-08 Final line search alpha, max atom move = 1 1.58042e-08 Iterations, force evaluations = 1001 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9919 | 4.9919 | 4.9919 | 0.0 | 82.97 Neigh | 0.021849 | 0.021849 | 0.021849 | 0.0 | 0.36 Comm | 0.22739 | 0.22739 | 0.22739 | 0.0 | 3.78 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.01 Modify | 0.0019238 | 0.0019238 | 0.0019238 | 0.0 | 0.03 Other | | 0.7728 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 10 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882171 -10.682817 -10.682817 -5.0384067 1.5927826 -0.10469249 -16.60331 -10.682817 0 882200 -10.682954 -10.682954 0.48976439 1.0611901 -0.016744249 0.42484737 -10.682954 0 882300 -10.682963 -10.682963 -0.26628883 0.14622041 -0.56955439 -0.37553251 -10.682963 0 882400 -10.682964 -10.682964 0.051642427 0.064203015 0.12391428 -0.033190013 -10.682964 0 882500 -10.682964 -10.682964 0.011732331 -0.063213287 0.076101917 0.022308364 -10.682964 0 882600 -10.682964 -10.682964 -0.0060058026 -0.0054662827 -0.0059577078 -0.0065934174 -10.682964 0 882700 -10.682964 -10.682964 0.00071033174 0.0025068973 0.00252302 -0.002898922 -10.682964 0 882764 -10.682964 -10.682964 0.00013224691 -8.808027e-05 7.8484094e-06 0.0004769726 -10.682964 0 Loop time of 3.59201 on 1 procs for 593 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.68281655 -10.6829644357 -10.6829644357 Force two-norm initial, final = 0.0448847 1.31486e-06 Force max component initial, final = 0.0438161 1.25871e-06 Final line search alpha, max atom move = 1 1.25871e-06 Iterations, force evaluations = 593 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1294 | 3.1294 | 3.1294 | 0.0 | 87.12 Neigh | 0.028469 | 0.028469 | 0.028469 | 0.0 | 0.79 Comm | 0.14417 | 0.14417 | 0.14417 | 0.0 | 4.01 Output | 0.016521 | 0.016521 | 0.016521 | 0.0 | 0.46 Modify | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.03 Other | | 0.2723 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 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 : 882764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882764 -10.686751 -10.686751 -6.393005 1.9301782 -0.088615335 -21.020578 -10.686751 0 882800 -10.686971 -10.686971 0.42266594 -0.75072589 0.38004724 1.6386765 -10.686971 0 882900 -10.68699 -10.68699 0.040964643 0.28280877 -0.20572846 0.045813613 -10.68699 0 883000 -10.686991 -10.686991 -0.03598652 0.015478698 -0.081119677 -0.042318581 -10.686991 0 883100 -10.686991 -10.686991 -0.0013934288 -0.005368587 0.048754356 -0.047566056 -10.686991 0 883200 -10.686991 -10.686991 0.016100138 0.039117336 0.060588578 -0.0514055 -10.686991 0 883300 -10.686991 -10.686991 -0.0025048801 0.0018180794 -1.3195642e-05 -0.009319524 -10.686991 0 883400 -10.686991 -10.686991 -0.001273598 -0.00069680699 -0.00039960986 -0.002724377 -10.686991 0 883402 -10.686991 -10.686991 0.00054225259 0.00025354358 0.00034597045 0.0010272437 -10.686991 0 Loop time of 3.86324 on 1 procs for 638 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6867508432 -10.6869910037 -10.6869910037 Force two-norm initial, final = 0.0568011 3.0547e-06 Force max component initial, final = 0.0554578 2.71011e-06 Final line search alpha, max atom move = 1 2.71011e-06 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3501 | 3.3501 | 3.3501 | 0.0 | 86.72 Neigh | 0.04855 | 0.04855 | 0.04855 | 0.0 | 1.26 Comm | 0.10094 | 0.10094 | 0.10094 | 0.0 | 2.61 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.03 Other | | 0.3621 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883402 -10.691641 -10.691641 -7.7361552 2.1685506 -0.03216165 -25.344855 -10.691641 0 883500 -10.691984 -10.691984 -0.23242093 -0.72365288 -0.17544931 0.20183942 -10.691984 0 883600 -10.691991 -10.691991 0.42747631 0.49475348 0.17422757 0.61344788 -10.691991 0 883700 -10.691992 -10.691992 0.16080952 -0.031397884 0.22746304 0.28636341 -10.691992 0 883800 -10.691995 -10.691995 0.096540622 0.10808307 0.12503835 0.056500442 -10.691995 0 883900 -10.691995 -10.691995 0.00098429838 -0.0017048026 0.0074099319 -0.0027522341 -10.691995 0 884000 -10.691995 -10.691995 0.00096000806 0.002074042 0.00090840448 -0.00010242229 -10.691995 0 884100 -10.691995 -10.691995 -0.0003752656 -0.00091017439 -0.00043730935 0.00022168694 -10.691995 0 884119 -10.691995 -10.691995 -2.5772759e-07 6.817782e-06 -2.3044817e-05 1.5453853e-05 -10.691995 0 Loop time of 4.34215 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.691640903 -10.6919949837 -10.6919949837 Force two-norm initial, final = 0.0684466 4.58162e-07 Force max component initial, final = 0.066843 1.25425e-07 Final line search alpha, max atom move = 0.5 6.27123e-08 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4722 | 3.4722 | 3.4722 | 0.0 | 79.97 Neigh | 0.075373 | 0.075373 | 0.075373 | 0.0 | 1.74 Comm | 0.18563 | 0.18563 | 0.18563 | 0.0 | 4.28 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.001375 | 0.001375 | 0.001375 | 0.0 | 0.03 Other | | 0.6073 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 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 : 884119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884119 -10.697542 -10.697542 -8.9656904 2.4902806 0.090231907 -29.477584 -10.697542 0 884200 -10.698006 -10.698006 0.50055543 -0.24527762 0.56248211 1.1844618 -10.698006 0 884300 -10.69802 -10.69802 0.31840354 0.37813956 -0.20437218 0.78144323 -10.69802 0 884400 -10.698027 -10.698027 0.013709685 -0.26409949 0.12003738 0.18519116 -10.698027 0 884500 -10.698031 -10.698031 0.014171997 0.016122717 0.0054889489 0.020904325 -10.698031 0 884600 -10.698031 -10.698031 0.055765889 0.07757028 0.056085777 0.03364161 -10.698031 0 884700 -10.698031 -10.698031 -0.014640117 -0.033583707 -0.0012766992 -0.0090599453 -10.698031 0 884800 -10.698031 -10.698031 0.0016372772 0.0085610696 -0.0037658856 0.00011664762 -10.698031 0 884900 -10.698031 -10.698031 0.0016041148 -0.0024115343 0.0049266797 0.0022971989 -10.698031 0 885000 -10.698031 -10.698031 -8.5976866e-05 0.0016769438 0.00095762614 -0.0028925005 -10.698031 0 885100 -10.698031 -10.698031 -0.00062464557 0.00048095714 -0.0024076124 5.271852e-05 -10.698031 0 885148 -10.698031 -10.698031 0.00024035174 -5.1001721e-05 0.0016230658 -0.00085100886 -10.698031 0 Loop time of 6.21747 on 1 procs for 1029 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6975420578 -10.6980308661 -10.6980308661 Force two-norm initial, final = 0.0795962 5.12366e-06 Force max component initial, final = 0.0777098 4.27699e-06 Final line search alpha, max atom move = 1 4.27699e-06 Iterations, force evaluations = 1029 2055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2104 | 5.2104 | 5.2104 | 0.0 | 83.80 Neigh | 0.077202 | 0.077202 | 0.077202 | 0.0 | 1.24 Comm | 0.29452 | 0.29452 | 0.29452 | 0.0 | 4.74 Output | 0.020724 | 0.020724 | 0.020724 | 0.0 | 0.33 Modify | 0.0020275 | 0.0020275 | 0.0020275 | 0.0 | 0.03 Other | | 0.6126 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 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 : 885148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885148 -10.7045 -10.7045 -10.460802 2.2465483 0.15265364 -33.781607 -10.7045 0 885200 -10.705121 -10.705121 0.59239266 2.5303585 -1.9094617 1.1562812 -10.705121 0 885300 -10.705137 -10.705137 0.20908826 0.11797551 -0.01442103 0.52371028 -10.705137 0 885400 -10.705138 -10.705138 0.11081166 0.18150027 -0.051088542 0.20202324 -10.705138 0 885500 -10.705139 -10.705139 0.071982179 0.65592909 0.0092058777 -0.44918843 -10.705139 0 885600 -10.70514 -10.70514 -0.0067910106 -0.041175306 -0.0048814874 0.025683762 -10.70514 0 885700 -10.70514 -10.70514 -0.016916778 0.019281659 -0.020150556 -0.049881436 -10.70514 0 885800 -10.70514 -10.70514 -0.0033989184 -0.0085673674 -0.0025167613 0.00088737364 -10.70514 0 885900 -10.70514 -10.70514 -0.0024724557 -0.0039667599 -0.0039175588 0.00046695174 -10.70514 0 886000 -10.70514 -10.70514 -0.00062946694 -0.0025258255 -0.00208928 0.0027267046 -10.70514 0 886100 -10.70514 -10.70514 -0.00021837927 -0.0011246278 -0.0015077543 0.0019772442 -10.70514 0 886200 -10.70514 -10.70514 4.7829754e-06 -1.900423e-05 -3.4374061e-05 6.7727217e-05 -10.70514 0 886205 -10.70514 -10.70514 6.7000982e-08 1.5829602e-06 -1.2584985e-06 -1.2345867e-07 -10.70514 0 Loop time of 6.41468 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7045001714 -10.7051399924 -10.7051399924 Force two-norm initial, final = 0.0910651 7.37195e-08 Force max component initial, final = 0.0890129 2.15176e-08 Final line search alpha, max atom move = 0.5 1.07588e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3947 | 5.3947 | 5.3947 | 0.0 | 84.10 Neigh | 0.11399 | 0.11399 | 0.11399 | 0.0 | 1.78 Comm | 0.25909 | 0.25909 | 0.25909 | 0.0 | 4.04 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.01 Modify | 0.022445 | 0.022445 | 0.022445 | 0.0 | 0.35 Other | | 0.6241 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886205 -10.712479 -10.712479 -11.292518 1.8189651 0.74272646 -36.439246 -10.712479 0 886300 -10.713252 -10.713252 0.73822651 1.1224163 1.2920483 -0.19978508 -10.713252 0 886400 -10.713253 -10.713253 0.001518018 0.012680909 -0.0098219417 0.0016950868 -10.713253 0 886500 -10.713253 -10.713253 0.010857522 -0.01142246 0.028538651 0.015456374 -10.713253 0 886600 -10.713253 -10.713253 -0.0029668206 -0.0035273567 -0.0021450202 -0.0032280848 -10.713253 0 886700 -10.713253 -10.713253 0.00016475948 0.00038391375 1.0581876e-05 9.9782818e-05 -10.713253 0 886777 -10.713253 -10.713253 -2.3859803e-07 -1.4029664e-06 5.7658769e-07 1.1058462e-07 -10.713253 0 Loop time of 3.53802 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 = -10.7124789249 -10.713252794 -10.713252794 Force two-norm initial, final = 0.0982206 4.23919e-09 Force max component initial, final = 0.095963 3.69218e-09 Final line search alpha, max atom move = 1 3.69218e-09 Iterations, force evaluations = 572 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8867 | 2.8867 | 2.8867 | 0.0 | 81.59 Neigh | 0.11745 | 0.11745 | 0.11745 | 0.0 | 3.32 Comm | 0.1602 | 0.1602 | 0.1602 | 0.0 | 4.53 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.03 Other | | 0.3724 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 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 : 886777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886777 -10.721297 -10.721297 -12.113698 1.0834242 1.303879 -38.728398 -10.721297 0 886800 -10.722091 -10.722091 -3.7242978 -1.7464923 -5.5807671 -3.8456339 -10.722091 0 886900 -10.722173 -10.722173 -0.44343457 0.64105616 -0.11434808 -1.8570118 -10.722173 0 887000 -10.72218 -10.72218 0.0075654964 -0.091391966 0.042831606 0.071256849 -10.72218 0 887100 -10.72218 -10.72218 0.12262211 0.15190408 0.074749517 0.14121275 -10.72218 0 887200 -10.72218 -10.72218 0.026371385 0.036637282 0.088636212 -0.046159339 -10.72218 0 887300 -10.72218 -10.72218 0.0072074544 0.029734138 -0.019118883 0.011007108 -10.72218 0 887400 -10.72218 -10.72218 0.0041594364 -0.026179214 0.019102751 0.019554773 -10.72218 0 887500 -10.72218 -10.72218 -0.0041770234 -0.0020337781 -0.0016726841 -0.008824608 -10.72218 0 887600 -10.72218 -10.72218 -0.004987914 0.0042759787 -0.010596461 -0.00864326 -10.72218 0 887700 -10.72218 -10.72218 -0.0016618353 -0.00053619625 -0.0010814908 -0.0033678189 -10.72218 0 887800 -10.72218 -10.72218 -0.00027425333 -0.00016891224 -0.00056919658 -8.4651164e-05 -10.72218 0 887849 -10.72218 -10.72218 5.5916397e-07 -6.7662074e-06 -5.0401073e-06 1.3483807e-05 -10.72218 0 Loop time of 6.56009 on 1 procs for 1072 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7212972666 -10.7221802779 -10.7221802779 Force two-norm initial, final = 0.104348 1.69889e-07 Force max component initial, final = 0.101933 4.23803e-08 Final line search alpha, max atom move = 0.5 2.11902e-08 Iterations, force evaluations = 1072 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5281 | 5.5281 | 5.5281 | 0.0 | 84.27 Neigh | 0.077242 | 0.077242 | 0.077242 | 0.0 | 1.18 Comm | 0.28088 | 0.28088 | 0.28088 | 0.0 | 4.28 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.01 Modify | 0.0021043 | 0.0021043 | 0.0021043 | 0.0 | 0.03 Other | | 0.6714 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 887849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887849 -10.730651 -10.730651 -12.4715 -0.11036065 2.162532 -39.466672 -10.730651 0 887900 -10.73154 -10.73154 -0.76404115 -1.8653845 -0.52202586 0.09528688 -10.73154 0 888000 -10.731577 -10.731577 -0.069713941 -0.037265388 -0.070293549 -0.10158289 -10.731577 0 888100 -10.731577 -10.731577 0.0053384987 0.0036286311 0.0066009171 0.0057859478 -10.731577 0 888200 -10.731577 -10.731577 -0.001261459 -0.00063689369 -0.0015806007 -0.0015668825 -10.731577 0 888300 -10.731577 -10.731577 0.0012895006 0.00074337677 0.0020920942 0.0010330308 -10.731577 0 888400 -10.731577 -10.731577 -2.7779876e-05 -8.7757259e-06 -6.1654897e-05 -1.2909006e-05 -10.731577 0 888496 -10.731577 -10.731577 -2.1727118e-06 5.3611937e-06 1.2511143e-06 -1.3130443e-05 -10.731577 0 Loop time of 4.0026 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7306512157 -10.7315769716 -10.7315769716 Force two-norm initial, final = 0.106408 3.88043e-08 Force max component initial, final = 0.103815 3.45422e-08 Final line search alpha, max atom move = 1 3.45422e-08 Iterations, force evaluations = 647 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2876 | 3.2876 | 3.2876 | 0.0 | 82.14 Neigh | 0.17812 | 0.17812 | 0.17812 | 0.0 | 4.45 Comm | 0.14722 | 0.14722 | 0.14722 | 0.0 | 3.68 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0217 | 0.0217 | 0.0217 | 0.0 | 0.54 Other | | 0.3678 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 888496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888496 -10.740013 -10.740013 -12.143119 -1.8196759 3.3895965 -37.999278 -10.740013 0 888500 -10.740514 -10.740514 -12.932136 11.431885 -6.2101931 -44.0181 -10.740514 0 888600 -10.740869 -10.740869 0.60294653 1.0730274 0.84337507 -0.10756286 -10.740869 0 888700 -10.740875 -10.740875 -0.15183242 0.027520016 -0.34131116 -0.1417061 -10.740875 0 888800 -10.740877 -10.740877 -0.2006085 -0.22323021 -0.48231038 0.10371507 -10.740877 0 888900 -10.740879 -10.740879 0.021898726 0.032638814 0.0052477764 0.027809588 -10.740879 0 889000 -10.740879 -10.740879 -0.0072397478 -0.0093454482 -0.046493147 0.034119352 -10.740879 0 889100 -10.740879 -10.740879 -9.8515387e-05 -0.00012715451 6.870064e-06 -0.00017526171 -10.740879 0 889200 -10.740879 -10.740879 5.0284356e-05 0.00031450229 6.2947931e-05 -0.00022659716 -10.740879 0 889203 -10.740879 -10.740879 -1.0592313e-07 -9.0201144e-07 -3.0972828e-08 6.1521489e-07 -10.740879 0 Loop time of 4.38976 on 1 procs for 707 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7400129047 -10.7408785797 -10.7408785797 Force two-norm initial, final = 0.102828 6.52351e-08 Force max component initial, final = 0.099897 1.54912e-08 Final line search alpha, max atom move = 0.5 7.74562e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5899 | 3.5899 | 3.5899 | 0.0 | 81.78 Neigh | 0.12866 | 0.12866 | 0.12866 | 0.0 | 2.93 Comm | 0.14513 | 0.14513 | 0.14513 | 0.0 | 3.31 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.03 Other | | 0.5245 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 889203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889203 -10.748612 -10.748612 -10.79392 -3.8678269 5.1352603 -33.649193 -10.748612 0 889300 -10.749298 -10.749298 -0.8576629 -1.3035824 -0.74123944 -0.52816682 -10.749298 0 889400 -10.7493 -10.7493 -0.11338065 -0.020887201 -0.31429878 -0.0049559578 -10.7493 0 889500 -10.7493 -10.7493 -0.02757423 -0.0050722478 0.26126505 -0.33891549 -10.7493 0 889600 -10.749301 -10.749301 0.019160021 0.14255644 -0.15841356 0.073337183 -10.749301 0 889700 -10.749301 -10.749301 0.065618075 0.056514993 0.11145102 0.028888215 -10.749301 0 889800 -10.749301 -10.749301 0.048213147 0.054263277 0.010736389 0.079639774 -10.749301 0 889900 -10.749301 -10.749301 0.024830331 0.037365176 0.060091381 -0.022965565 -10.749301 0 890000 -10.749301 -10.749301 0.0077940052 0.015986048 0.0058087169 0.0015872505 -10.749301 0 890100 -10.749301 -10.749301 -0.0028770752 -0.003422936 -0.00037893662 -0.0048293529 -10.749301 0 890200 -10.749301 -10.749301 7.7310969e-05 0.00065634363 -0.0019186061 0.0014941954 -10.749301 0 890290 -10.749301 -10.749301 -0.00068652967 -0.00087392021 -0.00043546866 -0.00075020013 -10.749301 0 Loop time of 6.64571 on 1 procs for 1087 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7486123703 -10.7493013115 -10.7493013115 Force two-norm initial, final = 0.0922083 3.28299e-06 Force max component initial, final = 0.0884149 2.29512e-06 Final line search alpha, max atom move = 1 2.29512e-06 Iterations, force evaluations = 1087 2171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4765 | 5.4765 | 5.4765 | 0.0 | 82.41 Neigh | 0.092027 | 0.092027 | 0.092027 | 0.0 | 1.38 Comm | 0.38244 | 0.38244 | 0.38244 | 0.0 | 5.75 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.01 Modify | 0.002116 | 0.002116 | 0.002116 | 0.0 | 0.03 Other | | 0.6923 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 35 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890290 -10.755556 -10.755556 -8.3282943 -6.2724737 7.5307414 -26.243151 -10.755556 0 890300 -10.755868 -10.755868 -0.7608022 16.475181 -2.9401851 -15.817402 -10.755868 0 890400 -10.755977 -10.755977 -0.023129659 -0.019101715 0.022615439 -0.072902702 -10.755977 0 890500 -10.755978 -10.755978 -0.10018856 -0.061927341 -0.11204308 -0.12659526 -10.755978 0 890600 -10.755978 -10.755978 0.00028200026 -0.0015798019 0.00092504948 0.0015007532 -10.755978 0 890700 -10.755978 -10.755978 0.00065566245 0.00018839149 0.0011862859 0.00059230999 -10.755978 0 890790 -10.755978 -10.755978 -6.6519925e-05 -0.00052407444 0.00014878002 0.00017573465 -10.755978 0 Loop time of 3.08343 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 = -10.755555537 -10.7559776284 -10.7559776284 Force two-norm initial, final = 0.0752737 1.60775e-06 Force max component initial, final = 0.0689249 1.37603e-06 Final line search alpha, max atom move = 1 1.37603e-06 Iterations, force evaluations = 500 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4451 | 2.4451 | 2.4451 | 0.0 | 79.30 Neigh | 0.09032 | 0.09032 | 0.09032 | 0.0 | 2.93 Comm | 0.17818 | 0.17818 | 0.17818 | 0.0 | 5.78 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.03 Other | | 0.3686 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 890790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890790 -10.760032 -10.760032 -5.1627219 -8.5207169 9.4768112 -16.44426 -10.760032 0 890800 -10.760162 -10.760162 5.0214332 0.80492388 3.8608587 10.398517 -10.760162 0 890900 -10.760197 -10.760197 -0.20300714 0.47598724 -0.48587674 -0.59913191 -10.760197 0 891000 -10.760202 -10.760202 0.15442695 0.44222379 -0.21570864 0.23676571 -10.760202 0 891100 -10.760203 -10.760203 -0.05633636 -0.17825167 -0.083398287 0.092640878 -10.760203 0 891200 -10.760203 -10.760203 -0.078274909 -0.16376837 0.0393634 -0.11041976 -10.760203 0 891300 -10.760203 -10.760203 -0.0014706637 -0.0022527418 -0.011395048 0.0092357982 -10.760203 0 891400 -10.760203 -10.760203 -0.00060338195 -0.00023366341 0.0008160973 -0.0023925797 -10.760203 0 891500 -10.760203 -10.760203 -0.0027512556 -0.0033160222 -0.0023381764 -0.0025995683 -10.760203 0 891600 -10.760203 -10.760203 0.00016956907 0.00022202696 0.00026429661 2.2383647e-05 -10.760203 0 891700 -10.760203 -10.760203 6.097753e-05 6.6824188e-05 7.7537892e-05 3.857051e-05 -10.760203 0 891800 -10.760203 -10.760203 2.3006031e-06 1.1811247e-06 -5.3567294e-08 5.7742518e-06 -10.760203 0 891848 -10.760203 -10.760203 -9.8414255e-10 5.942003e-09 -1.1330077e-08 2.4356459e-09 -10.760203 0 Loop time of 6.36169 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7600315659 -10.7602032164 -10.7602032164 Force two-norm initial, final = 0.0555761 4.5568e-10 Force max component initial, final = 0.0431754 1.05573e-10 Final line search alpha, max atom move = 0.5 5.27865e-11 Iterations, force evaluations = 1058 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5924 | 5.5924 | 5.5924 | 0.0 | 87.91 Neigh | 0.0065885 | 0.0065885 | 0.0065885 | 0.0 | 0.10 Comm | 0.17657 | 0.17657 | 0.17657 | 0.0 | 2.78 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.01 Modify | 0.0020564 | 0.0020564 | 0.0020564 | 0.0 | 0.03 Other | | 0.5837 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 891848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891848 -10.761709 -10.761709 -2.0019888 -10.340891 10.452926 -6.1180014 -10.761709 0 891900 -10.761741 -10.761741 0.083091301 0.35284319 0.36215537 -0.46572466 -10.761741 0 892000 -10.761742 -10.761742 -0.0061700242 -0.060789323 -0.061355598 0.10363485 -10.761742 0 892100 -10.761743 -10.761743 0.0084525753 0.064877171 0.064941663 -0.10446111 -10.761743 0 892200 -10.761743 -10.761743 -0.0093394624 -0.011030552 -0.011056766 -0.0059310698 -10.761743 0 892300 -10.761743 -10.761743 2.8486409e-05 -0.00019996194 -0.0031407015 0.0034261227 -10.761743 0 892400 -10.761743 -10.761743 0.00013651284 0.0001260515 6.6985488e-05 0.00021650153 -10.761743 0 892500 -10.761743 -10.761743 -1.7408824e-07 1.3292884e-06 6.6213971e-07 -2.5136928e-06 -10.761743 0 892565 -10.761743 -10.761743 8.3630957e-10 9.0383769e-09 -7.8587356e-09 1.3292874e-09 -10.761743 0 Loop time of 4.29044 on 1 procs for 717 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7617087999 -10.7617426311 -10.7617426311 Force two-norm initial, final = 0.0420101 4.39707e-10 Force max component initial, final = 0.0274398 9.6985e-11 Final line search alpha, max atom move = 0.5 4.84925e-11 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.855 | 3.855 | 3.855 | 0.0 | 89.85 Neigh | 0.024714 | 0.024714 | 0.024714 | 0.0 | 0.58 Comm | 0.074593 | 0.074593 | 0.074593 | 0.0 | 1.74 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.021784 | 0.021784 | 0.021784 | 0.0 | 0.51 Other | | 0.3141 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892565 -10.760859 -10.760859 1.2225979 -11.15036 11.208617 3.6095359 -10.760859 0 892600 -10.760877 -10.760877 -0.038337495 -0.065319945 -0.07185199 0.022159449 -10.760877 0 892700 -10.760878 -10.760878 -0.044170337 -0.094030447 -0.054056696 0.015576133 -10.760878 0 892800 -10.760878 -10.760878 -0.0026415 -0.017321314 -0.011103289 0.020500103 -10.760878 0 892900 -10.760878 -10.760878 0.023396139 0.0077495219 -0.00024915813 0.062688052 -10.760878 0 893000 -10.760878 -10.760878 0.00042132113 0.000177068 0.00075887806 0.00032801731 -10.760878 0 893100 -10.760878 -10.760878 0.0020330211 -3.3801377e-05 0.0025678941 0.0035649704 -10.760878 0 893200 -10.760878 -10.760878 4.5114386e-05 6.7903164e-05 1.8630757e-05 4.8809238e-05 -10.760878 0 893276 -10.760878 -10.760878 5.1509784e-08 -2.5781699e-05 3.3456433e-05 -7.5202043e-06 -10.760878 0 Loop time of 4.22742 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7608588343 -10.7608776156 -10.7608776156 Force two-norm initial, final = 0.042652 1.24487e-07 Force max component initial, final = 0.0294216 8.77999e-08 Final line search alpha, max atom move = 0.5 4.38999e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5648 | 3.5648 | 3.5648 | 0.0 | 84.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18818 | 0.18818 | 0.18818 | 0.0 | 4.45 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0014439 | 0.0014439 | 0.0014439 | 0.0 | 0.03 Other | | 0.4728 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893276 -10.758253 -10.758253 2.9617666 -12.158993 11.084997 9.9592958 -10.758253 0 893300 -10.758315 -10.758315 -0.18983975 -0.49214483 -0.096515689 0.019141252 -10.758315 0 893400 -10.758321 -10.758321 0.045520976 -0.07354803 0.29630223 -0.08619127 -10.758321 0 893500 -10.758321 -10.758321 0.040855169 0.070399537 0.015414155 0.036751813 -10.758321 0 893600 -10.758321 -10.758321 0.015098149 0.029881907 0.0090020784 0.0064104607 -10.758321 0 893700 -10.758321 -10.758321 0.00038841681 -0.00024308691 0.0016678873 -0.00025954995 -10.758321 0 893800 -10.758321 -10.758321 -0.00012311843 0.00023450812 0.00018124781 -0.00078511122 -10.758321 0 893900 -10.758321 -10.758321 -3.6981692e-07 1.2876111e-06 -3.569272e-07 -2.0401346e-06 -10.758321 0 893955 -10.758321 -10.758321 2.7027377e-07 1.3233753e-07 3.3253547e-07 3.4594832e-07 -10.758321 0 Loop time of 4.10217 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7582533494 -10.7583212508 -10.7583212508 Force two-norm initial, final = 0.0508961 1.77653e-09 Force max component initial, final = 0.0319175 9.08058e-10 Final line search alpha, max atom move = 1 9.08058e-10 Iterations, force evaluations = 679 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6119 | 3.6119 | 3.6119 | 0.0 | 88.05 Neigh | 0.039942 | 0.039942 | 0.039942 | 0.0 | 0.97 Comm | 0.10187 | 0.10187 | 0.10187 | 0.0 | 2.48 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.021699 | 0.021699 | 0.021699 | 0.0 | 0.53 Other | | 0.3265 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 893955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893955 -10.754776 -10.754776 4.5096936 -10.734652 10.288686 13.975047 -10.754776 0 894000 -10.754884 -10.754884 -0.18684357 0.49929716 -0.33741762 -0.72241026 -10.754884 0 894100 -10.754891 -10.754891 0.11748179 0.29325456 0.29021722 -0.23102642 -10.754891 0 894200 -10.754892 -10.754892 0.078471586 -0.082615538 0.20919714 0.10883316 -10.754892 0 894300 -10.754892 -10.754892 0.012423799 -0.011606434 0.0149448 0.03393303 -10.754892 0 894400 -10.754892 -10.754892 0.0016135717 -0.02757278 0.011533866 0.020879629 -10.754892 0 894500 -10.754892 -10.754892 0.015784292 0.021071953 0.017033534 0.0092473892 -10.754892 0 894600 -10.754892 -10.754892 -0.005378029 0.016466942 -0.010523863 -0.022077165 -10.754892 0 894700 -10.754892 -10.754892 0.0024330405 0.0040397787 0.0015068423 0.0017525005 -10.754892 0 894800 -10.754892 -10.754892 0.00070725781 0.0010524892 0.00016111376 0.00090817043 -10.754892 0 894860 -10.754892 -10.754892 -0.0016961454 -0.0014068568 -0.0012806138 -0.0024009655 -10.754892 0 Loop time of 5.42699 on 1 procs for 905 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7547756924 -10.7548921911 -10.7548921911 Force two-norm initial, final = 0.054295 8.17254e-06 Force max component initial, final = 0.0366884 6.30273e-06 Final line search alpha, max atom move = 1 6.30273e-06 Iterations, force evaluations = 905 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.582 | 4.582 | 4.582 | 0.0 | 84.43 Neigh | 0.0032296 | 0.0032296 | 0.0032296 | 0.0 | 0.06 Comm | 0.13429 | 0.13429 | 0.13429 | 0.0 | 2.47 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.01 Modify | 0.022213 | 0.022213 | 0.022213 | 0.0 | 0.41 Other | | 0.6849 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 894860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894860 -10.751133 -10.751133 5.1840422 -8.7651746 8.9400441 15.377257 -10.751133 0 894900 -10.751253 -10.751253 0.025188783 -0.21105421 -0.054792995 0.34141356 -10.751253 0 895000 -10.751265 -10.751265 0.078107149 0.16783589 -0.018965279 0.085450838 -10.751265 0 895100 -10.751265 -10.751265 0.0044843339 0.070310191 -0.062075014 0.0052178243 -10.751265 0 895200 -10.751265 -10.751265 0.025524261 0.031936632 0.00024004463 0.044396107 -10.751265 0 895300 -10.751265 -10.751265 0.0022138256 0.022297274 0.015701441 -0.031357238 -10.751265 0 895400 -10.751265 -10.751265 0.01925634 0.030573332 0.025315741 0.0018799478 -10.751265 0 895500 -10.751265 -10.751265 0.017060533 0.013107879 0.013449462 0.024624258 -10.751265 0 895600 -10.751265 -10.751265 3.8526052e-05 0.00021835844 -2.3019722e-06 -0.00010047831 -10.751265 0 895700 -10.751265 -10.751265 5.136975e-05 -2.3007009e-06 1.1104246e-05 0.00014530571 -10.751265 0 895747 -10.751265 -10.751265 3.6774629e-06 -8.9391505e-06 -8.3646255e-06 2.8336165e-05 -10.751265 0 Loop time of 5.30816 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7511327039 -10.7512654112 -10.7512654112 Force two-norm initial, final = 0.052925 8.94195e-08 Force max component initial, final = 0.0403756 7.43964e-08 Final line search alpha, max atom move = 1 7.43964e-08 Iterations, force evaluations = 887 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5617 | 4.5617 | 4.5617 | 0.0 | 85.94 Neigh | 0.062398 | 0.062398 | 0.062398 | 0.0 | 1.18 Comm | 0.22347 | 0.22347 | 0.22347 | 0.0 | 4.21 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0017521 | 0.0017521 | 0.0017521 | 0.0 | 0.03 Other | | 0.4585 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895747 -10.747835 -10.747835 4.9823526 -6.7861521 7.2462702 14.48694 -10.747835 0 895800 -10.747942 -10.747942 -0.33964095 -0.48576589 -0.22605929 -0.30709766 -10.747942 0 895900 -10.747948 -10.747948 -0.34299685 -0.34246122 -0.63927155 -0.047257786 -10.747948 0 896000 -10.747948 -10.747948 -0.0051768942 -0.0071805001 -0.022985988 0.014635805 -10.747948 0 896100 -10.747948 -10.747948 0.0014999287 0.024817919 -0.00095936666 -0.019358766 -10.747948 0 896200 -10.747948 -10.747948 -0.0013847343 0.00011144616 -0.0047144376 0.00044878848 -10.747948 0 896300 -10.747948 -10.747948 0.00055898826 0.0029177675 0.00031656952 -0.0015573723 -10.747948 0 896400 -10.747948 -10.747948 -2.4832611e-05 -0.00011009977 -4.6079418e-05 8.1681358e-05 -10.747948 0 896453 -10.747948 -10.747948 5.1691572e-11 1.4871111e-07 -9.1896336e-08 -5.6659701e-08 -10.747948 0 Loop time of 4.23719 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7478345525 -10.7479483555 -10.7479483555 Force two-norm initial, final = 0.0469453 1.53842e-08 Force max component initial, final = 0.0380446 3.84942e-09 Final line search alpha, max atom move = 0.5 1.92471e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7339 | 3.7339 | 3.7339 | 0.0 | 88.12 Neigh | 0.024899 | 0.024899 | 0.024899 | 0.0 | 0.59 Comm | 0.10275 | 0.10275 | 0.10275 | 0.0 | 2.43 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0013433 | 0.0013433 | 0.0013433 | 0.0 | 0.03 Other | | 0.3741 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 896453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896453 -10.745207 -10.745207 4.0288903 -4.9657033 5.3660909 11.686283 -10.745207 0 896500 -10.745277 -10.745277 -0.061752939 0.10442999 -0.14981333 -0.13987548 -10.745277 0 896600 -10.745281 -10.745281 -0.14864953 -0.035111481 -0.13514089 -0.27569623 -10.745281 0 896700 -10.745281 -10.745281 -0.045627784 -0.050303398 0.0010748331 -0.087654788 -10.745281 0 896800 -10.745281 -10.745281 -0.014730722 -0.020986425 0.0061041524 -0.029309895 -10.745281 0 896900 -10.745281 -10.745281 0.00052366984 -0.012255796 -0.0052166983 0.019043504 -10.745281 0 897000 -10.745281 -10.745281 -0.0021871574 0.0024385803 -0.0079377133 -0.0010623392 -10.745281 0 897100 -10.745281 -10.745281 -0.0062769941 -0.008390532 -0.0048195898 -0.0056208605 -10.745281 0 897200 -10.745281 -10.745281 -0.0024024507 -0.0046786181 -0.0039143391 0.0013856051 -10.745281 0 897300 -10.745281 -10.745281 -0.00059894018 -0.0010692758 -0.00029885862 -0.00042868616 -10.745281 0 897400 -10.745281 -10.745281 -2.0121369e-05 -2.4330933e-05 -5.3957921e-06 -3.0637381e-05 -10.745281 0 897500 -10.745281 -10.745281 -2.8420519e-07 2.1870553e-07 3.7204169e-10 -1.0716931e-06 -10.745281 0 897600 -10.745281 -10.745281 -4.5822022e-07 -4.7773822e-07 -3.9722603e-07 -4.9969642e-07 -10.745281 0 897680 -10.745281 -10.745281 4.764516e-10 3.8323624e-10 6.4697577e-10 3.9914279e-10 -10.745281 0 Loop time of 7.35934 on 1 procs for 1227 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7452072376 -10.7452814714 -10.7452814714 Force two-norm initial, final = 0.0368876 2.56601e-12 Force max component initial, final = 0.030695 1.69949e-12 Final line search alpha, max atom move = 1 1.69949e-12 Iterations, force evaluations = 1227 2451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2574 | 6.2574 | 6.2574 | 0.0 | 85.03 Neigh | 0.041978 | 0.041978 | 0.041978 | 0.0 | 0.57 Comm | 0.16212 | 0.16212 | 0.16212 | 0.0 | 2.20 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.01 Modify | 0.0024741 | 0.0024741 | 0.0024741 | 0.0 | 0.03 Other | | 0.8949 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 897680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897680 -10.743438 -10.743438 2.7379562 -3.1690799 3.4552629 7.9276856 -10.743438 0 897700 -10.743467 -10.743467 0.0025283681 0.2537747 -0.64095072 0.39476113 -10.743467 0 897800 -10.743472 -10.743472 -0.19559814 -0.38761867 -0.044874131 -0.1543016 -10.743472 0 897900 -10.743473 -10.743473 0.014144971 0.15860913 0.19051875 -0.30669297 -10.743473 0 898000 -10.743473 -10.743473 -0.021199471 0.0091593316 -0.074364909 0.0016071657 -10.743473 0 898100 -10.743473 -10.743473 -0.0036344494 -0.0026946328 -0.0054834427 -0.0027252727 -10.743473 0 898200 -10.743473 -10.743473 -0.00075607405 0.012396032 -0.0081405895 -0.0065236651 -10.743473 0 898300 -10.743473 -10.743473 -3.9068473e-05 0.00057641495 -0.00086442509 0.00017080472 -10.743473 0 898400 -10.743473 -10.743473 -7.986694e-05 0.00017220165 0.00023325598 -0.00064505844 -10.743473 0 898500 -10.743473 -10.743473 3.0303348e-05 -0.00017062655 -0.00014417804 0.00040571463 -10.743473 0 898600 -10.743473 -10.743473 1.936041e-05 5.7849461e-05 4.9927698e-05 -4.969593e-05 -10.743473 0 898673 -10.743473 -10.743473 -4.7024507e-05 -5.0844468e-05 -5.8470242e-05 -3.1758811e-05 -10.743473 0 Loop time of 5.92365 on 1 procs for 993 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7434378165 -10.7434726749 -10.7434726749 Force two-norm initial, final = 0.0246689 2.31586e-07 Force max component initial, final = 0.0208257 1.53609e-07 Final line search alpha, max atom move = 1 1.53609e-07 Iterations, force evaluations = 993 1983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1726 | 5.1726 | 5.1726 | 0.0 | 87.32 Neigh | 0.019552 | 0.019552 | 0.019552 | 0.0 | 0.33 Comm | 0.21058 | 0.21058 | 0.21058 | 0.0 | 3.55 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.01 Modify | 0.0019677 | 0.0019677 | 0.0019677 | 0.0 | 0.03 Other | | 0.5187 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 898673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898673 -10.742634 -10.742634 1.4610612 -1.1791947 1.5671719 3.9952063 -10.742634 0 898700 -10.742642 -10.742642 -0.030452431 0.53514557 -0.56207014 -0.064432726 -10.742642 0 898800 -10.742643 -10.742643 -0.04819376 -0.03720533 -0.026146854 -0.081229097 -10.742643 0 898900 -10.742643 -10.742643 0.0095755837 0.001087614 -0.017009489 0.044648626 -10.742643 0 899000 -10.742643 -10.742643 1.2996383e-05 0.00015795499 0.00024572959 -0.00036469543 -10.742643 0 899026 -10.742643 -10.742643 6.1677855e-06 -2.9575941e-06 3.2777764e-06 1.8183174e-05 -10.742643 0 Loop time of 2.09986 on 1 procs for 353 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7426342513 -10.7426430218 -10.7426430218 Force two-norm initial, final = 0.0119313 1.77928e-07 Force max component initial, final = 0.0104963 4.77707e-08 Final line search alpha, max atom move = 0.5 2.38853e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.675 | 1.675 | 1.675 | 0.0 | 79.77 Neigh | 0.022582 | 0.022582 | 0.022582 | 0.0 | 1.08 Comm | 0.11062 | 0.11062 | 0.11062 | 0.0 | 5.27 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.03 Other | | 0.2909 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 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 : 899026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899026 -10.742841 -10.742841 -0.083187768 0.49098416 -0.28106641 -0.45948105 -10.742841 0 899100 -10.742842 -10.742842 -0.049378508 0.0052087844 -0.046946042 -0.10639827 -10.742842 0 899200 -10.742842 -10.742842 -0.0077179573 -0.0054588024 -0.0071697284 -0.010525341 -10.742842 0 899300 -10.742842 -10.742842 -0.011582496 -0.016251172 -0.014230469 -0.0042658468 -10.742842 0 899400 -10.742842 -10.742842 -0.0014948377 -0.0047512863 0.00092291838 -0.00065614511 -10.742842 0 899500 -10.742842 -10.742842 -0.00025976067 -0.00054102537 0.00020545489 -0.00044371152 -10.742842 0 899600 -10.742842 -10.742842 -1.0176335e-05 -8.5761055e-06 -1.0627306e-05 -1.1325594e-05 -10.742842 0 899604 -10.742842 -10.742842 -3.9233131e-06 -1.4671822e-06 -5.8864407e-06 -4.4163163e-06 -10.742842 0 Loop time of 3.44569 on 1 procs for 578 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7428409172 -10.7428422202 -10.7428422202 Force two-norm initial, final = 0.00210259 4.99525e-08 Force max component initial, final = 0.00128999 1.54658e-08 Final line search alpha, max atom move = 1 1.54658e-08 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9529 | 2.9529 | 2.9529 | 0.0 | 85.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13086 | 0.13086 | 0.13086 | 0.0 | 3.80 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.03 Other | | 0.3606 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 899604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899604 -10.744041 -10.744041 -1.7812301 1.8752827 -2.0898948 -5.1290781 -10.744041 0 899700 -10.744056 -10.744056 0.27655836 0.015415967 0.38075152 0.4335076 -10.744056 0 899800 -10.744056 -10.744056 -0.0092209722 0.077652234 -0.023471255 -0.081843895 -10.744056 0 899900 -10.744056 -10.744056 -0.037082195 -0.055326561 -0.0551342 -0.00078582266 -10.744056 0 900000 -10.744056 -10.744056 0.00034905044 0.015520672 -0.013182167 -0.0012913532 -10.744056 0 900100 -10.744056 -10.744056 0.0016738031 0.0025574487 0.0010444644 0.0014194962 -10.744056 0 900200 -10.744056 -10.744056 -0.00050184286 -9.6645366e-05 -0.0012055337 -0.00020334951 -10.744056 0 900300 -10.744056 -10.744056 0.0012936984 0.0017667434 0.00068871117 0.0014256405 -10.744056 0 900325 -10.744056 -10.744056 1.3071105e-06 2.6788233e-05 5.5095999e-05 -7.79629e-05 -10.744056 0 Loop time of 4.31244 on 1 procs for 721 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.74404142 -10.7440562543 -10.7440562543 Force two-norm initial, final = 0.0156602 4.16463e-07 Force max component initial, final = 0.0134759 2.04839e-07 Final line search alpha, max atom move = 0.5 1.02419e-07 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4904 | 3.4904 | 3.4904 | 0.0 | 80.94 Neigh | 0.044093 | 0.044093 | 0.044093 | 0.0 | 1.02 Comm | 0.11944 | 0.11944 | 0.11944 | 0.0 | 2.77 Output | 0.020653 | 0.020653 | 0.020653 | 0.0 | 0.48 Modify | 0.042159 | 0.042159 | 0.042159 | 0.0 | 0.98 Other | | 0.5957 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 900325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900325 -10.746167 -10.746167 -3.1297394 3.5216537 -3.8662322 -9.0446398 -10.746167 0 900400 -10.746213 -10.746213 0.025531874 0.027831882 0.020557277 0.028206464 -10.746213 0 900500 -10.746213 -10.746213 -0.011780906 0.036025745 0.012509185 -0.083877647 -10.746213 0 900600 -10.746213 -10.746213 -0.001468167 -0.00643102 -0.0053675516 0.0073940707 -10.746213 0 900700 -10.746213 -10.746213 -0.00038535334 0.00047725858 0.0014377102 -0.0030710288 -10.746213 0 900800 -10.746213 -10.746213 -0.0011080153 -0.0034319132 0.00017291056 -6.5043197e-05 -10.746213 0 900900 -10.746213 -10.746213 -0.00021651402 -0.00057012282 -3.6890043e-05 -4.2529215e-05 -10.746213 0 901000 -10.746213 -10.746213 -0.00013112602 -0.00024444487 -0.00010670197 -4.223122e-05 -10.746213 0 901100 -10.746213 -10.746213 -5.8779274e-06 -1.7825077e-05 -1.7115871e-06 1.9028818e-06 -10.746213 0 901117 -10.746213 -10.746213 -1.4280417e-05 -2.6409186e-05 -5.9155546e-06 -1.051651e-05 -10.746213 0 Loop time of 4.71658 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.74616722 -10.7462129398 -10.7462129398 Force two-norm initial, final = 0.0279599 8.37379e-08 Force max component initial, final = 0.0237618 6.93689e-08 Final line search alpha, max atom move = 1 6.93689e-08 Iterations, force evaluations = 792 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.009 | 4.009 | 4.009 | 0.0 | 85.00 Neigh | 0.024822 | 0.024822 | 0.024822 | 0.0 | 0.53 Comm | 0.22403 | 0.22403 | 0.22403 | 0.0 | 4.75 Output | 0.020743 | 0.020743 | 0.020743 | 0.0 | 0.44 Modify | 0.0015731 | 0.0015731 | 0.0015731 | 0.0 | 0.03 Other | | 0.4364 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901117 -10.749091 -10.749091 -4.2389154 5.168783 -5.6052982 -12.280231 -10.749091 0 901200 -10.749177 -10.749177 -0.011719628 -0.011955164 -0.019184099 -0.0040196202 -10.749177 0 901300 -10.749177 -10.749177 -0.0071084252 -0.0057037294 -0.015694712 7.3165485e-05 -10.749177 0 901400 -10.749177 -10.749177 -0.0068648478 -0.0080787384 -0.010420712 -0.0020950935 -10.749177 0 901500 -10.749177 -10.749177 -0.010903842 -0.0034865656 -0.022659899 -0.0065650599 -10.749177 0 901600 -10.749177 -10.749177 0.00026881844 0.00062401483 0.00087121473 -0.00068877425 -10.749177 0 901601 -10.749177 -10.749177 -0.00070992945 -0.0003922136 -0.0010641793 -0.00067339542 -10.749177 0 Loop time of 2.92163 on 1 procs for 484 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7490913419 -10.7491767301 -10.7491767301 Force two-norm initial, final = 0.0386584 4.11029e-06 Force max component initial, final = 0.0322585 2.79519e-06 Final line search alpha, max atom move = 1 2.79519e-06 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5289 | 2.5289 | 2.5289 | 0.0 | 86.56 Neigh | 0.02358 | 0.02358 | 0.02358 | 0.0 | 0.81 Comm | 0.070553 | 0.070553 | 0.070553 | 0.0 | 2.41 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.03 Other | | 0.2975 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 901601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901601 -10.752585 -10.752585 -4.9691237 6.8071409 -7.2786748 -14.435837 -10.752585 0 901700 -10.752704 -10.752704 -0.012877593 0.13146196 -0.096071987 -0.07402275 -10.752704 0 901800 -10.752705 -10.752705 -0.05127482 0.0041562039 -0.091141997 -0.066838668 -10.752705 0 901900 -10.752705 -10.752705 0.0047800005 -0.0030216237 0.019048238 -0.0016866133 -10.752705 0 902000 -10.752705 -10.752705 -0.009417358 -0.015899872 -0.00018144266 -0.01217076 -10.752705 0 902100 -10.752705 -10.752705 -0.0011838795 -0.0015565585 -0.00020915439 -0.0017859256 -10.752705 0 902183 -10.752705 -10.752705 8.0832239e-05 0.00014896012 -7.4528942e-05 0.00016806554 -10.752705 0 Loop time of 3.49121 on 1 procs for 582 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7525847756 -10.7527047402 -10.7527047402 Force two-norm initial, final = 0.0468649 6.24139e-07 Force max component initial, final = 0.0379151 4.41443e-07 Final line search alpha, max atom move = 1 4.41443e-07 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0035 | 3.0035 | 3.0035 | 0.0 | 86.03 Neigh | 0.026818 | 0.026818 | 0.026818 | 0.0 | 0.77 Comm | 0.098727 | 0.098727 | 0.098727 | 0.0 | 2.83 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.03 Other | | 0.3608 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902183 -10.756271 -10.756271 -5.1348025 8.3878818 -8.812824 -14.979465 -10.756271 0 902200 -10.756387 -10.756387 -2.0054695 -2.7492034 0.31214501 -3.57935 -10.756387 0 902300 -10.756403 -10.756403 0.077724314 -0.18535596 0.30157348 0.11695543 -10.756403 0 902400 -10.756403 -10.756403 0.044050948 -0.026452552 0.10008059 0.058524804 -10.756403 0 902500 -10.756403 -10.756403 0.022123388 -0.017582514 0.04844688 0.035505797 -10.756403 0 902600 -10.756403 -10.756403 -0.0033728166 -0.001285985 -0.0029620775 -0.0058703874 -10.756403 0 902700 -10.756403 -10.756403 0.00026812367 0.0001879279 0.00024089464 0.00037554846 -10.756403 0 902789 -10.756403 -10.756403 -4.6684279e-05 1.206636e-05 1.9118e-05 -0.0001712372 -10.756403 0 Loop time of 3.63036 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7562714852 -10.7564034996 -10.7564034996 Force two-norm initial, final = 0.0514631 5.14394e-07 Force max component initial, final = 0.0393358 4.49697e-07 Final line search alpha, max atom move = 1 4.49697e-07 Iterations, force evaluations = 606 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9451 | 2.9451 | 2.9451 | 0.0 | 81.12 Neigh | 0.021641 | 0.021641 | 0.021641 | 0.0 | 0.60 Comm | 0.20118 | 0.20118 | 0.20118 | 0.0 | 5.54 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.021518 | 0.021518 | 0.021518 | 0.0 | 0.59 Other | | 0.4407 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902789 -10.759591 -10.759591 -4.4237267 10.02608 -10.067721 -13.22954 -10.759591 0 902800 -10.759678 -10.759678 0.26524549 0.59814643 -0.049890083 0.24748012 -10.759678 0 902900 -10.759698 -10.759698 -0.046207266 -0.25705694 0.00079588744 0.11763926 -10.759698 0 903000 -10.759698 -10.759698 0.070094726 0.013401815 0.097285807 0.099596556 -10.759698 0 903100 -10.759698 -10.759698 -0.010189501 -0.03798701 -0.025575848 0.032994354 -10.759698 0 903200 -10.759698 -10.759698 0.012224944 0.017420373 0.01732938 0.0019250802 -10.759698 0 903300 -10.759698 -10.759698 0.0018736188 0.004114371 0.0026858244 -0.0011793388 -10.759698 0 903400 -10.759698 -10.759698 0.00037579653 0.0012057719 0.00057807012 -0.00065645248 -10.759698 0 903495 -10.759698 -10.759698 -5.3925537e-07 -1.5191721e-07 -7.6934397e-07 -6.9650492e-07 -10.759698 0 Loop time of 4.21717 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7595911963 -10.7596982525 -10.7596982525 Force two-norm initial, final = 0.0515945 1.40789e-07 Force max component initial, final = 0.0347342 2.32682e-08 Final line search alpha, max atom move = 0.5 1.16341e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6568 | 3.6568 | 3.6568 | 0.0 | 86.71 Neigh | 0.040992 | 0.040992 | 0.040992 | 0.0 | 0.97 Comm | 0.1885 | 0.1885 | 0.1885 | 0.0 | 4.47 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0014608 | 0.0014608 | 0.0014608 | 0.0 | 0.03 Other | | 0.3292 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 903495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903495 -10.761812 -10.761812 -2.6537792 11.464549 -10.86729 -8.5585972 -10.761812 0 903500 -10.761841 -10.761841 -3.4230107 2.0230829 -13.682202 1.390087 -10.761841 0 903600 -10.761864 -10.761864 -0.078875227 -0.11702697 -0.10085534 -0.018743363 -10.761864 0 903700 -10.761864 -10.761864 0.080382517 0.17452729 -0.045471395 0.11209165 -10.761864 0 903800 -10.761864 -10.761864 0.056972882 0.021630782 0.093946041 0.055341823 -10.761864 0 903900 -10.761864 -10.761864 -0.00049883398 -0.0047644615 -0.0013188447 0.0045868042 -10.761864 0 904000 -10.761864 -10.761864 5.1410537e-05 4.6692672e-05 -0.00013838556 0.0002459245 -10.761864 0 904076 -10.761864 -10.761864 7.5570019e-06 1.08496e-05 -4.4970736e-06 1.6318479e-05 -10.761864 0 Loop time of 3.46722 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 = -10.7618122807 -10.7618642463 -10.7618642463 Force two-norm initial, final = 0.0474593 6.32089e-08 Force max component initial, final = 0.0300956 4.28401e-08 Final line search alpha, max atom move = 1 4.28401e-08 Iterations, force evaluations = 581 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7011 | 2.7011 | 2.7011 | 0.0 | 77.90 Neigh | 0.023617 | 0.023617 | 0.023617 | 0.0 | 0.68 Comm | 0.13515 | 0.13515 | 0.13515 | 0.0 | 3.90 Output | 0.020654 | 0.020654 | 0.020654 | 0.0 | 0.60 Modify | 0.021585 | 0.021585 | 0.021585 | 0.0 | 0.62 Other | | 0.5651 | | | 16.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 904076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904076 -10.762069 -10.762069 -0.2723559 11.105134 -11.070569 -0.85163192 -10.762069 0 904100 -10.762081 -10.762081 -0.24471996 0.11048214 -0.36023805 -0.48440397 -10.762081 0 904200 -10.762081 -10.762081 -0.0078951921 -0.048246313 0.034188801 -0.0096280638 -10.762081 0 904300 -10.762081 -10.762081 0.0072418592 0.012748776 -0.017039828 0.026016629 -10.762081 0 904400 -10.762081 -10.762081 -0.0072922396 -0.00040017367 -0.0025009741 -0.018975571 -10.762081 0 904500 -10.762081 -10.762081 0.0095193958 0.011637607 0.011121832 0.005798748 -10.762081 0 904559 -10.762081 -10.762081 0.00030265556 0.00050799223 7.7021414e-05 0.00032295303 -10.762081 0 Loop time of 2.88057 on 1 procs for 483 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7620685171 -10.7620812235 -10.7620812235 Force two-norm initial, final = 0.0412558 1.62926e-06 Force max component initial, final = 0.0291495 1.33302e-06 Final line search alpha, max atom move = 1 1.33302e-06 Iterations, force evaluations = 483 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5757 | 2.5757 | 2.5757 | 0.0 | 89.42 Neigh | 0.021409 | 0.021409 | 0.021409 | 0.0 | 0.74 Comm | 0.070447 | 0.070447 | 0.070447 | 0.0 | 2.45 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.03 Other | | 0.2119 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 904559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904559 -10.759678 -10.759678 3.0235278 10.34937 -10.9715 9.6927131 -10.759678 0 904600 -10.75974 -10.75974 -0.16946701 0.0081564057 -0.23075671 -0.28580073 -10.75974 0 904700 -10.759742 -10.759742 -0.0028636975 -0.15136664 0.17250742 -0.029731872 -10.759742 0 904800 -10.759742 -10.759742 0.061876679 0.0084040215 0.12415459 0.053071422 -10.759742 0 904900 -10.759743 -10.759743 0.0053829277 0.00613346 0.025203892 -0.015188569 -10.759743 0 905000 -10.759743 -10.759743 -0.00028887931 -0.00074264619 -0.00031989298 0.00019590123 -10.759743 0 905100 -10.759743 -10.759743 -0.00027992927 -0.00034198687 -0.00014492144 -0.00035287951 -10.759743 0 905200 -10.759743 -10.759743 -0.00054411115 -0.00045663831 -0.00057654493 -0.0005991502 -10.759743 0 905300 -10.759743 -10.759743 -0.00026055004 5.8655771e-05 -0.00039885718 -0.00044144869 -10.759743 0 905400 -10.759743 -10.759743 -3.9849644e-06 4.9912857e-05 -3.5465851e-05 -2.6401899e-05 -10.759743 0 905477 -10.759743 -10.759743 7.859148e-08 3.9868288e-07 -2.0592723e-07 4.3018795e-08 -10.759743 0 Loop time of 5.46076 on 1 procs for 918 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7596784184 -10.7597425031 -10.7597425031 Force two-norm initial, final = 0.0474711 1.19246e-09 Force max component initial, final = 0.0287984 1.04635e-09 Final line search alpha, max atom move = 1 1.04635e-09 Iterations, force evaluations = 918 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7339 | 4.7339 | 4.7339 | 0.0 | 86.69 Neigh | 0.025679 | 0.025679 | 0.025679 | 0.0 | 0.47 Comm | 0.13075 | 0.13075 | 0.13075 | 0.0 | 2.39 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.001785 | 0.001785 | 0.001785 | 0.0 | 0.03 Other | | 0.5684 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 905477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905477 -10.754446 -10.754446 7.1082242 9.0964639 -9.5912434 21.819452 -10.754446 0 905500 -10.754682 -10.754682 2.2208871 -0.81768945 2.1866219 5.2937287 -10.754682 0 905600 -10.754706 -10.754706 0.0094374914 0.16522427 0.24269831 -0.3796101 -10.754706 0 905700 -10.754707 -10.754707 0.091321811 0.054087119 0.037623844 0.18225447 -10.754707 0 905800 -10.754707 -10.754707 -0.084873975 -0.10424083 -0.11542583 -0.034955258 -10.754707 0 905900 -10.754707 -10.754707 -0.00013093457 -0.032250339 0.017470341 0.014387193 -10.754707 0 906000 -10.754707 -10.754707 -0.020643976 -0.018750129 -0.062371418 0.019189619 -10.754707 0 906100 -10.754707 -10.754707 0.0050611253 0.0075969385 0.0032596182 0.0043268191 -10.754707 0 906200 -10.754707 -10.754707 0.0055045359 0.0076099869 1.7992709e-05 0.008885628 -10.754707 0 906300 -10.754707 -10.754707 0.0003248472 0.00085914963 -0.0021554875 0.0022708795 -10.754707 0 906400 -10.754707 -10.754707 0.00074690597 -0.0021878956 0.0026621663 0.0017664472 -10.754707 0 906500 -10.754707 -10.754707 1.3664357e-05 -6.1264608e-05 -2.9184839e-05 0.00013144252 -10.754707 0 906528 -10.754707 -10.754707 4.3188129e-05 0.00019675965 7.8075956e-05 -0.00014527122 -10.754707 0 Loop time of 6.26014 on 1 procs for 1051 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7544462685 -10.7547068358 -10.7547068358 Force two-norm initial, final = 0.0682985 6.8544e-07 Force max component initial, final = 0.0572783 5.16572e-07 Final line search alpha, max atom move = 1 5.16572e-07 Iterations, force evaluations = 1051 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3631 | 5.3631 | 5.3631 | 0.0 | 85.67 Neigh | 0.046145 | 0.046145 | 0.046145 | 0.0 | 0.74 Comm | 0.20055 | 0.20055 | 0.20055 | 0.0 | 3.20 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.01 Modify | 0.0020826 | 0.0020826 | 0.0020826 | 0.0 | 0.03 Other | | 0.6479 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 906528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906528 -10.746817 -10.746817 10.738131 6.6072117 -7.5537119 33.160894 -10.746817 0 906600 -10.747356 -10.747356 -0.36189193 0.19737159 -0.3166121 -0.96643528 -10.747356 0 906700 -10.747371 -10.747371 -0.026097953 0.79297477 -0.67579393 -0.1954747 -10.747371 0 906800 -10.747375 -10.747375 -0.012738838 -0.33769554 0.11951961 0.17995941 -10.747375 0 906900 -10.747378 -10.747378 0.081146502 0.11425529 0.099421081 0.029763131 -10.747378 0 907000 -10.747378 -10.747378 -0.0066697511 -0.0060100265 -0.0046900098 -0.0093092169 -10.747378 0 907100 -10.747378 -10.747378 0.0067860714 0.0059080458 0.0057984063 0.008651762 -10.747378 0 907141 -10.747378 -10.747378 -6.0235051e-06 2.593887e-05 4.4577254e-05 -8.8586639e-05 -10.747378 0 Loop time of 3.69434 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.746817338 -10.7473779788 -10.7473779788 Force two-norm initial, final = 0.0931503 4.04652e-07 Force max component initial, final = 0.0870709 2.32568e-07 Final line search alpha, max atom move = 1 2.32568e-07 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2288 | 3.2288 | 3.2288 | 0.0 | 87.40 Neigh | 0.045072 | 0.045072 | 0.045072 | 0.0 | 1.22 Comm | 0.15279 | 0.15279 | 0.15279 | 0.0 | 4.14 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.03 Other | | 0.2664 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 907141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907141 -10.737699 -10.737699 13.573026 4.1855434 -5.3230651 41.8566 -10.737699 0 907200 -10.738525 -10.738525 0.22131174 0.26147498 0.11445002 0.28801023 -10.738525 0 907300 -10.738551 -10.738551 -0.043263345 0.079155128 -0.10349782 -0.10544734 -10.738551 0 907400 -10.738552 -10.738552 0.008221516 0.0048745882 0.011730352 0.0080596077 -10.738552 0 907500 -10.738552 -10.738552 0.0004155816 -0.00038380119 -0.00040556223 0.0020361082 -10.738552 0 907571 -10.738552 -10.738552 0.00023320807 0.00020878129 0.00026028401 0.0002305589 -10.738552 0 Loop time of 2.61295 on 1 procs for 430 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7376990256 -10.7385515487 -10.7385515487 Force two-norm initial, final = 0.114122 1.42216e-06 Force max component initial, final = 0.109943 6.84041e-07 Final line search alpha, max atom move = 1 6.84041e-07 Iterations, force evaluations = 430 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2039 | 2.2039 | 2.2039 | 0.0 | 84.35 Neigh | 0.068653 | 0.068653 | 0.068653 | 0.0 | 2.63 Comm | 0.069031 | 0.069031 | 0.069031 | 0.0 | 2.64 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.03 Other | | 0.2704 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 907571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907571 -10.728068 -10.728068 14.945726 1.70915 -3.5961665 46.724194 -10.728068 0 907600 -10.729019 -10.729019 1.1432928 1.3351714 0.94032035 1.1543866 -10.729019 0 907700 -10.729095 -10.729095 0.013690017 0.075504743 0.029224065 -0.063658758 -10.729095 0 907800 -10.729096 -10.729096 0.1328285 0.16676929 0.11271711 0.1189991 -10.729096 0 907900 -10.729096 -10.729096 0.00051132361 -0.00084003246 0.00074458016 0.0016294231 -10.729096 0 907926 -10.729096 -10.729096 -5.4492793e-08 1.8194288e-06 -3.3358882e-06 1.3529809e-06 -10.729096 0 Loop time of 2.19226 on 1 procs for 355 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7280683211 -10.7290958309 -10.7290958309 Force two-norm initial, final = 0.126231 1.44097e-07 Force max component initial, final = 0.122786 3.88669e-08 Final line search alpha, max atom move = 0.5 1.94334e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6705 | 1.6705 | 1.6705 | 0.0 | 76.20 Neigh | 0.073681 | 0.073681 | 0.073681 | 0.0 | 3.36 Comm | 0.13595 | 0.13595 | 0.13595 | 0.0 | 6.20 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.021101 | 0.021101 | 0.021101 | 0.0 | 0.96 Other | | 0.291 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 907926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907926 -10.718681 -10.718681 15.151727 -0.26039309 -2.2531154 47.96869 -10.718681 0 908000 -10.719727 -10.719727 -0.24753784 -0.028156601 -0.56935965 -0.14509727 -10.719727 0 908100 -10.719739 -10.719739 0.10129547 0.45441923 -0.13839655 -0.01213628 -10.719739 0 908200 -10.71974 -10.71974 0.1185597 0.16656406 0.0088251889 0.18028985 -10.71974 0 908300 -10.71974 -10.71974 -0.06198116 -0.061005658 -0.058499723 -0.0664381 -10.71974 0 908400 -10.71974 -10.71974 0.0031809809 0.011711613 0.010793739 -0.01296241 -10.71974 0 908500 -10.71974 -10.71974 0.0072635873 0.0040149469 0.0049435429 0.012832272 -10.71974 0 908600 -10.71974 -10.71974 -0.0030051267 -0.0052199019 -0.0068006092 0.0030051311 -10.71974 0 908700 -10.71974 -10.71974 -0.00044956753 -0.0007120353 -0.00052573868 -0.0001109286 -10.71974 0 908733 -10.71974 -10.71974 9.4439089e-05 0.00026143821 -8.866147e-05 0.00011054053 -10.71974 0 Loop time of 4.9227 on 1 procs for 807 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7186805124 -10.7197400696 -10.7197400696 Force two-norm initial, final = 0.129252 1.03975e-06 Force max component initial, final = 0.126126 6.87907e-07 Final line search alpha, max atom move = 1 6.87907e-07 Iterations, force evaluations = 807 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1525 | 4.1525 | 4.1525 | 0.0 | 84.35 Neigh | 0.19353 | 0.19353 | 0.19353 | 0.0 | 3.93 Comm | 0.14846 | 0.14846 | 0.14846 | 0.0 | 3.02 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0015268 | 0.0015268 | 0.0015268 | 0.0 | 0.03 Other | | 0.4264 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 34 Dangerous builds = 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 : 908733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908733 -10.710003 -10.710003 14.486017 -1.605038 -1.2995266 46.362616 -10.710003 0 908800 -10.71096 -10.71096 -0.039794239 -0.28529384 0.2213314 -0.055420273 -10.71096 0 908900 -10.71098 -10.71098 0.12641777 0.17387532 0.31167732 -0.10629934 -10.71098 0 909000 -10.710981 -10.710981 -0.009045705 0.11707517 -0.11147418 -0.032738107 -10.710981 0 909100 -10.710981 -10.710981 -0.0035913665 0.014565187 -0.036748859 0.011409573 -10.710981 0 909200 -10.710981 -10.710981 -0.019281357 -0.0048801249 -0.037715781 -0.015248164 -10.710981 0 909300 -10.710981 -10.710981 -0.00066530912 0.00042439673 -0.0038715379 0.0014512138 -10.710981 0 909400 -10.710981 -10.710981 0.0026351047 0.0044729703 -0.00054148399 0.0039738279 -10.710981 0 909500 -10.710981 -10.710981 0.0011851321 0.00130369 0.0026515083 -0.00039980187 -10.710981 0 909600 -10.710981 -10.710981 2.0293563e-06 2.5615061e-06 2.9868966e-06 5.3966609e-07 -10.710981 0 909700 -10.710981 -10.710981 1.7427096e-06 4.1977002e-06 -1.5907739e-07 1.189506e-06 -10.710981 0 909800 -10.710981 -10.710981 -9.205246e-11 -9.7251073e-11 5.3200137e-10 -7.1090768e-10 -10.710981 0 Loop time of 6.41225 on 1 procs for 1067 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7100025625 -10.7109807814 -10.7109807814 Force two-norm initial, final = 0.124886 1.50282e-11 Force max component initial, final = 0.121974 3.0618e-12 Final line search alpha, max atom move = 0.5 1.5309e-12 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2306 | 5.2306 | 5.2306 | 0.0 | 81.57 Neigh | 0.09452 | 0.09452 | 0.09452 | 0.0 | 1.47 Comm | 0.28757 | 0.28757 | 0.28757 | 0.0 | 4.48 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.0020392 | 0.0020392 | 0.0020392 | 0.0 | 0.03 Other | | 0.7972 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 909800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909800 -10.702269 -10.702269 13.162678 -2.6233902 -0.66809778 42.779521 -10.702269 0 909900 -10.703098 -10.703098 -0.0055005713 -0.066948676 -0.0065588753 0.057005838 -10.703098 0 910000 -10.703101 -10.703101 0.13334028 0.14167033 0.073583149 0.18476736 -10.703101 0 910100 -10.703101 -10.703101 0.0063486106 0.0037090736 -0.00063508325 0.015971841 -10.703101 0 910200 -10.703101 -10.703101 -0.0019097349 -0.0022365833 -0.0025880021 -0.00090461929 -10.703101 0 910300 -10.703101 -10.703101 5.2501544e-05 -0.0001650274 0.00036971431 -4.7182278e-05 -10.703101 0 910400 -10.703101 -10.703101 1.0245065e-06 1.1113331e-06 -5.4539846e-07 2.5075849e-06 -10.703101 0 910411 -10.703101 -10.703101 -1.1584137e-06 -6.4035953e-06 -4.2312308e-07 3.3514773e-06 -10.703101 0 Loop time of 3.72144 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 = -10.702268771 -10.703100621 -10.703100621 Force two-norm initial, final = 0.115331 1.91892e-08 Force max component initial, final = 0.112614 1.68684e-08 Final line search alpha, max atom move = 1 1.68684e-08 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9478 | 2.9478 | 2.9478 | 0.0 | 79.21 Neigh | 0.071103 | 0.071103 | 0.071103 | 0.0 | 1.91 Comm | 0.16163 | 0.16163 | 0.16163 | 0.0 | 4.34 Output | 0.020599 | 0.020599 | 0.020599 | 0.0 | 0.55 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.03 Other | | 0.519 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 910411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910411 -10.7037 -10.7037 -0.93005254 -0.18730774 0.41866387 -3.0215137 -10.7037 0 910500 -10.703705 -10.703705 0.084535506 0.18265612 0.099069316 -0.028118922 -10.703705 0 910600 -10.703705 -10.703705 -0.0013634653 0.0021332112 -0.00030587089 -0.0059177362 -10.703705 0 910700 -10.703705 -10.703705 -0.0067872556 -0.011361143 -0.0070705044 -0.0019301196 -10.703705 0 910800 -10.703705 -10.703705 0.001117693 0.0018539926 0.00034474038 0.0011543459 -10.703705 0 910900 -10.703705 -10.703705 0.00026836567 -4.8977935e-05 0.00059804982 0.00025602512 -10.703705 0 910938 -10.703705 -10.703705 1.2377025e-06 -4.1172527e-07 3.2655368e-06 8.5929582e-07 -10.703705 0 Loop time of 3.13196 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7037003065 -10.703705001 -10.703705001 Force two-norm initial, final = 0.00822054 1.11131e-08 Force max component initial, final = 0.00795846 8.60078e-09 Final line search alpha, max atom move = 1 8.60078e-09 Iterations, force evaluations = 527 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8995 | 2.8995 | 2.8995 | 0.0 | 92.58 Neigh | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.03 Comm | 0.059405 | 0.059405 | 0.059405 | 0.0 | 1.90 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.03 Other | | 0.1708 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 910938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910938 -10.696192 -10.696192 11.477944 -3.2765676 -0.20505812 37.915459 -10.696192 0 911000 -10.69683 -10.69683 -0.072169437 -0.032273265 -0.7055457 0.52131066 -10.69683 0 911100 -10.696845 -10.696845 0.20679498 0.4634726 0.00038021787 0.15653213 -10.696845 0 911200 -10.696848 -10.696848 -0.23927029 -0.46990663 -0.24899771 0.0010934816 -10.696848 0 911300 -10.69685 -10.69685 -0.085961853 -0.038979295 -0.087974124 -0.13093214 -10.69685 0 911400 -10.69685 -10.69685 0.00079311861 0.01515808 -0.0047645244 -0.0080142001 -10.69685 0 911500 -10.69685 -10.69685 0.0036142467 0.012573312 -0.0046197004 0.0028891287 -10.69685 0 911600 -10.69685 -10.69685 0.0074665745 0.0139525 -0.0024265443 0.010873768 -10.69685 0 911650 -10.69685 -10.69685 1.2977382e-05 1.1602626e-05 1.2831994e-05 1.4497525e-05 -10.69685 0 Loop time of 4.33888 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6961917648 -10.6968501797 -10.6968501797 Force two-norm initial, final = 0.102381 2.34685e-07 Force max component initial, final = 0.0998623 6.0197e-08 Final line search alpha, max atom move = 0.5 3.00985e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7666 | 3.7666 | 3.7666 | 0.0 | 86.81 Neigh | 0.075336 | 0.075336 | 0.075336 | 0.0 | 1.74 Comm | 0.12443 | 0.12443 | 0.12443 | 0.0 | 2.87 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.001404 | 0.001404 | 0.001404 | 0.0 | 0.03 Other | | 0.3709 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 911650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911650 -10.690555 -10.690555 10.207012 -2.5888256 0.03361948 33.176243 -10.690555 0 911700 -10.691044 -10.691044 -0.37220459 -0.36094927 -0.34097964 -0.41468487 -10.691044 0 911800 -10.69106 -10.69106 -0.033488087 -0.0022897442 -0.050236398 -0.047938118 -10.69106 0 911900 -10.69106 -10.69106 -0.0048200386 0.010377472 -0.018657867 -0.0061797214 -10.69106 0 912000 -10.69106 -10.69106 -0.02599065 -0.022862822 -0.024820738 -0.03028839 -10.69106 0 912100 -10.69106 -10.69106 0.00043010249 0.00023970104 0.0010129812 3.7625247e-05 -10.69106 0 912200 -10.69106 -10.69106 0.0001815348 -6.0649168e-05 0.00023578739 0.00036946619 -10.69106 0 912300 -10.69106 -10.69106 7.2511862e-06 5.9927179e-05 -2.8587199e-05 -9.5864218e-06 -10.69106 0 912356 -10.69106 -10.69106 -1.7997207e-10 5.7921595e-09 -1.8853165e-08 1.252109e-08 -10.69106 0 Loop time of 4.28863 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6905552585 -10.6910598694 -10.6910598694 Force two-norm initial, final = 0.089493 3.49383e-09 Force max component initial, final = 0.0874258 6.57658e-10 Final line search alpha, max atom move = 0.5 3.28829e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6124 | 3.6124 | 3.6124 | 0.0 | 84.23 Neigh | 0.074023 | 0.074023 | 0.074023 | 0.0 | 1.73 Comm | 0.20165 | 0.20165 | 0.20165 | 0.0 | 4.70 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0013399 | 0.0013399 | 0.0013399 | 0.0 | 0.03 Other | | 0.399 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 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 : 912356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912356 -10.685962 -10.685962 8.2729447 -2.577657 0.13779613 27.258695 -10.685962 0 912400 -10.68629 -10.68629 0.51216981 0.64584165 0.4524142 0.43825357 -10.68629 0 912500 -10.686306 -10.686306 -0.27550776 -0.14809026 -0.29284337 -0.38558966 -10.686306 0 912600 -10.686307 -10.686307 -0.10964579 -0.17504228 -0.15122702 -0.0026680774 -10.686307 0 912700 -10.686308 -10.686308 -0.20340895 -0.10122489 -0.29165954 -0.21734243 -10.686308 0 912800 -10.68631 -10.68631 0.00223421 0.0042479807 0.00031664557 0.0021380038 -10.68631 0 912860 -10.68631 -10.68631 3.1452415e-05 -1.3175543e-05 7.3017386e-05 3.4515402e-05 -10.68631 0 Loop time of 3.06854 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6859621797 -10.6863100515 -10.6863100515 Force two-norm initial, final = 0.0736665 4.63047e-07 Force max component initial, final = 0.0718665 1.92576e-07 Final line search alpha, max atom move = 1 1.92576e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7149 | 2.7149 | 2.7149 | 0.0 | 88.47 Neigh | 0.046286 | 0.046286 | 0.046286 | 0.0 | 1.51 Comm | 0.059759 | 0.059759 | 0.059759 | 0.0 | 1.95 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.021392 | 0.021392 | 0.021392 | 0.0 | 0.70 Other | | 0.2261 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 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 : 912860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912860 -10.68232 -10.68232 6.1907493 -2.6077508 0.15477996 21.025219 -10.68232 0 912900 -10.682534 -10.682534 -0.71040262 0.033223249 1.1357334 -3.3001645 -10.682534 0 913000 -10.68254 -10.68254 -0.052884124 -0.031083079 -0.041080325 -0.086488969 -10.68254 0 913100 -10.682541 -10.682541 -0.094496365 -0.091055089 -0.086248683 -0.10618532 -10.682541 0 913200 -10.682541 -10.682541 -0.060973154 -0.045505978 -0.12739808 -0.010015405 -10.682541 0 913300 -10.682542 -10.682542 -0.0040170807 0.0065900829 0.0059521738 -0.024593499 -10.682542 0 913400 -10.682542 -10.682542 -0.00085581108 0.0004699963 -0.0028153536 -0.00022207596 -10.682542 0 913500 -10.682542 -10.682542 -0.00031841922 0.00028916577 0.00089421845 -0.0021386419 -10.682542 0 913600 -10.682542 -10.682542 -0.000907659 -0.0013971334 0.0006432156 -0.0019690592 -10.682542 0 913642 -10.682542 -10.682542 -0.00082356469 -0.0010374704 -0.0013976525 -3.5571187e-05 -10.682542 0 Loop time of 4.66885 on 1 procs for 782 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6823204129 -10.6825417835 -10.6825417835 Force two-norm initial, final = 0.0570613 4.60653e-06 Force max component initial, final = 0.0554548 3.68738e-06 Final line search alpha, max atom move = 1 3.68738e-06 Iterations, force evaluations = 782 1563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8055 | 3.8055 | 3.8055 | 0.0 | 81.51 Neigh | 0.024722 | 0.024722 | 0.024722 | 0.0 | 0.53 Comm | 0.25595 | 0.25595 | 0.25595 | 0.0 | 5.48 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.001538 | 0.001538 | 0.001538 | 0.0 | 0.03 Other | | 0.5809 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 913642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913642 -10.679566 -10.679566 4.7917071 -1.9259124 0.15749089 16.143543 -10.679566 0 913700 -10.679691 -10.679691 0.090029219 0.25860552 0.0063625668 0.0051195688 -10.679691 0 913800 -10.679694 -10.679694 -0.0004736275 -0.016207919 0.022271276 -0.0074842401 -10.679694 0 913900 -10.679694 -10.679694 -0.00075486063 0.0036101615 -0.0045889991 -0.0012857443 -10.679694 0 914000 -10.679694 -10.679694 -0.0018894526 0.0045358591 0.0058378406 -0.016042058 -10.679694 0 914100 -10.679694 -10.679694 0.0017403357 0.00090345481 0.0011373754 0.0031801768 -10.679694 0 914200 -10.679694 -10.679694 -2.2113172e-05 0.00013240118 4.8690129e-05 -0.00024743083 -10.679694 0 914300 -10.679694 -10.679694 -4.187471e-05 -4.1917489e-05 -5.3561344e-05 -3.0145296e-05 -10.679694 0 914368 -10.679694 -10.679694 -2.8463461e-07 -4.9250624e-08 -2.6508876e-07 -5.3956444e-07 -10.679694 0 Loop time of 4.30817 on 1 procs for 726 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6795657087 -10.6796940339 -10.6796940339 Force two-norm initial, final = 0.0437768 7.87736e-09 Force max component initial, final = 0.0425929 1.76118e-09 Final line search alpha, max atom move = 0.5 8.80588e-10 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5198 | 3.5198 | 3.5198 | 0.0 | 81.70 Neigh | 0.002162 | 0.002162 | 0.002162 | 0.0 | 0.05 Comm | 0.18855 | 0.18855 | 0.18855 | 0.0 | 4.38 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0013902 | 0.0013902 | 0.0013902 | 0.0 | 0.03 Other | | 0.596 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 914368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914368 -10.677659 -10.677659 3.5569422 -1.0229653 0.20681333 11.486979 -10.677659 0 914400 -10.677717 -10.677717 0.32899688 -0.096307591 0.8038528 0.27944544 -10.677717 0 914500 -10.677721 -10.677721 0.19814607 0.13148314 0.65116979 -0.18821471 -10.677721 0 914600 -10.677723 -10.677723 0.082516875 0.2787843 0.0063274294 -0.037561106 -10.677723 0 914700 -10.677724 -10.677724 0.12688671 0.1725352 -0.071490143 0.27961508 -10.677724 0 914800 -10.677724 -10.677724 0.018794888 0.028102986 0.011646063 0.016635615 -10.677724 0 914900 -10.677724 -10.677724 -0.0011546748 -0.00031096778 -0.0015556854 -0.0015973714 -10.677724 0 915000 -10.677724 -10.677724 5.0778097e-05 6.4567656e-05 -1.743065e-05 0.00010519728 -10.677724 0 915069 -10.677724 -10.677724 3.4472755e-08 -3.5175003e-07 -5.8269441e-08 5.1343773e-07 -10.677724 0 Loop time of 4.17068 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.677658961 -10.6777239365 -10.6777239365 Force two-norm initial, final = 0.0310438 2.78871e-09 Force max component initial, final = 0.0303146 1.355e-09 Final line search alpha, max atom move = 1 1.355e-09 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6534 | 3.6534 | 3.6534 | 0.0 | 87.60 Neigh | 0.019483 | 0.019483 | 0.019483 | 0.0 | 0.47 Comm | 0.20843 | 0.20843 | 0.20843 | 0.0 | 5.00 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.017657 | 0.017657 | 0.017657 | 0.0 | 0.42 Other | | 0.2715 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 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 : 915069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915069 -10.676583 -10.676583 2.0560732 -0.51237878 0.15787725 6.5227212 -10.676583 0 915100 -10.676604 -10.676604 0.022255433 -0.15877673 0.041172455 0.18437058 -10.676604 0 915200 -10.676605 -10.676605 0.07225253 0.13478189 -0.011066821 0.09304252 -10.676605 0 915300 -10.676605 -10.676605 0.029225657 0.011789976 0.023222532 0.052664465 -10.676605 0 915400 -10.676605 -10.676605 0.054084034 0.00069224411 0.078484157 0.083075701 -10.676605 0 915500 -10.676605 -10.676605 -0.032987098 -0.041560979 -0.066197991 0.008797675 -10.676605 0 915600 -10.676605 -10.676605 0.005449441 -0.01990571 0.015658938 0.020595095 -10.676605 0 915700 -10.676605 -10.676605 -0.0098858495 -0.012014252 0.00055547645 -0.018198773 -10.676605 0 915800 -10.676605 -10.676605 5.2063897e-05 -0.00053138359 0.00035990446 0.00032767082 -10.676605 0 915900 -10.676605 -10.676605 0.0011788454 0.0014674502 0.00037485062 0.0016942354 -10.676605 0 915921 -10.676605 -10.676605 7.3368333e-05 6.0856053e-05 -2.8476831e-05 0.00018772578 -10.676605 0 Loop time of 5.09403 on 1 procs for 852 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6765830728 -10.6766050524 -10.6766050524 Force two-norm initial, final = 0.017627 5.50391e-07 Force max component initial, final = 0.0172169 4.95512e-07 Final line search alpha, max atom move = 1 4.95512e-07 Iterations, force evaluations = 852 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3554 | 4.3554 | 4.3554 | 0.0 | 85.50 Neigh | 0.02255 | 0.02255 | 0.02255 | 0.0 | 0.44 Comm | 0.14458 | 0.14458 | 0.14458 | 0.0 | 2.84 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.042428 | 0.042428 | 0.042428 | 0.0 | 0.83 Other | | 0.5288 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 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 : 915921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915921 -10.676311 -10.676311 0.50550369 -0.17398247 0.039303333 1.6511902 -10.676311 0 916000 -10.676313 -10.676313 0.042515516 0.01200832 0.048728306 0.066809923 -10.676313 0 916100 -10.676313 -10.676313 -0.042536984 -0.071182091 -0.0047232681 -0.051705592 -10.676313 0 916200 -10.676313 -10.676313 -0.0015203069 -0.00061614308 -0.0023208746 -0.0016239029 -10.676313 0 916272 -10.676313 -10.676313 1.1868461e-05 4.7814216e-06 1.7287713e-05 1.3536248e-05 -10.676313 0 Loop time of 2.09237 on 1 procs for 351 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6763109179 -10.6763131779 -10.6763131779 Force two-norm initial, final = 0.00452357 1.36856e-07 Force max component initial, final = 0.00435883 4.56373e-08 Final line search alpha, max atom move = 1 4.56373e-08 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8625 | 1.8625 | 1.8625 | 0.0 | 89.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052996 | 0.052996 | 0.052996 | 0.0 | 2.53 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.03 Other | | 0.1761 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916272 -10.676853 -10.676853 -0.93225252 0.28536971 -0.025341204 -3.0567861 -10.676853 0 916300 -10.676859 -10.676859 -0.083726672 -0.60378129 0.15588619 0.19671509 -10.676859 0 916400 -10.676859 -10.676859 -0.05507221 -0.068180995 -0.079865115 -0.01717052 -10.676859 0 916500 -10.676859 -10.676859 0.027092514 0.034156596 -0.025431131 0.072552076 -10.676859 0 916600 -10.676859 -10.676859 0.011164152 0.011324258 0.024806226 -0.0026380294 -10.676859 0 916700 -10.676859 -10.676859 0.0015925239 -0.00079427988 0.0051499639 0.00042188757 -10.676859 0 916800 -10.676859 -10.676859 0.00024258515 0.0011296184 -0.00081999651 0.00041813356 -10.676859 0 916900 -10.676859 -10.676859 -0.00046135979 -0.00074061736 -0.00018213399 -0.00046132802 -10.676859 0 917000 -10.676859 -10.676859 -0.00014942898 0.00028336124 -0.00084852133 0.00011687315 -10.676859 0 917082 -10.676859 -10.676859 -4.7681365e-05 0.00012061193 0.00013910872 -0.00040276474 -10.676859 0 Loop time of 4.80328 on 1 procs for 810 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6768534677 -10.6768591144 -10.6768591144 Force two-norm initial, final = 0.00828944 1.18748e-06 Force max component initial, final = 0.00806955 1.06325e-06 Final line search alpha, max atom move = 1 1.06325e-06 Iterations, force evaluations = 810 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1182 | 4.1182 | 4.1182 | 0.0 | 85.74 Neigh | 0.017368 | 0.017368 | 0.017368 | 0.0 | 0.36 Comm | 0.13855 | 0.13855 | 0.13855 | 0.0 | 2.88 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0015867 | 0.0015867 | 0.0015867 | 0.0 | 0.03 Other | | 0.5273 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917082 -10.678203 -10.678203 -2.5219723 0.41628495 -0.20993111 -7.7722707 -10.678203 0 917100 -10.678231 -10.678231 0.16612463 0.075347329 0.17854254 0.24448401 -10.678231 0 917200 -10.678235 -10.678235 -0.1292928 -0.18191653 -0.19713016 -0.0088317152 -10.678235 0 917300 -10.678235 -10.678235 0.011661573 -0.0069598199 0.023030227 0.01891431 -10.678235 0 917400 -10.678235 -10.678235 -0.0010604375 -0.0011981034 -0.00061359182 -0.0013696171 -10.678235 0 917437 -10.678235 -10.678235 -1.3459097e-07 3.9066636e-06 -5.6277678e-07 -3.7476597e-06 -10.678235 0 Loop time of 2.12556 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6782033284 -10.6782354721 -10.6782354721 Force two-norm initial, final = 0.0209638 2.81723e-07 Force max component initial, final = 0.0205168 5.34286e-08 Final line search alpha, max atom move = 0.5 2.67143e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8379 | 1.8379 | 1.8379 | 0.0 | 86.47 Neigh | 0.019565 | 0.019565 | 0.019565 | 0.0 | 0.92 Comm | 0.13113 | 0.13113 | 0.13113 | 0.0 | 6.17 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.021079 | 0.021079 | 0.021079 | 0.0 | 0.99 Other | | 0.1158 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 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 : 917437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917437 -10.680392 -10.680392 -3.7026162 1.2051609 -0.11466401 -12.198346 -10.680392 0 917500 -10.680469 -10.680469 -0.33605718 -0.16217545 -0.30539323 -0.54060286 -10.680469 0 917600 -10.680471 -10.680471 -0.10682999 -0.14950741 -0.10062596 -0.0703566 -10.680471 0 917700 -10.680471 -10.680471 -0.016156674 -0.026258987 -0.028385267 0.0061742316 -10.680471 0 917800 -10.680471 -10.680471 0.001072912 -0.024734939 0.0051354572 0.022818218 -10.680471 0 917900 -10.680471 -10.680471 -0.005994868 -0.013085016 -0.0087417786 0.0038421909 -10.680471 0 918000 -10.680471 -10.680471 -0.00027658738 -0.00021869943 -0.00041454213 -0.00019652058 -10.680471 0 918053 -10.680471 -10.680471 1.2099962e-05 -1.9350779e-05 1.8944037e-05 3.6706629e-05 -10.680471 0 Loop time of 3.70682 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.680391836 -10.6804708697 -10.6804708697 Force two-norm initial, final = 0.0329897 1.20592e-07 Force max component initial, final = 0.0321962 9.68822e-08 Final line search alpha, max atom move = 1 9.68822e-08 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2245 | 3.2245 | 3.2245 | 0.0 | 86.99 Neigh | 0.045027 | 0.045027 | 0.045027 | 0.0 | 1.21 Comm | 0.083439 | 0.083439 | 0.083439 | 0.0 | 2.25 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.03 Other | | 0.3524 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918053 -10.683442 -10.683442 -5.0608918 1.6183034 -0.1302092 -16.67077 -10.683442 0 918100 -10.683586 -10.683586 -0.160514 -0.055396523 0.045278952 -0.47142442 -10.683586 0 918200 -10.68359 -10.68359 0.0066062253 0.028738813 0.054926333 -0.063846469 -10.68359 0 918300 -10.683591 -10.683591 -0.0052676156 0.020604455 0.0037820892 -0.040189391 -10.683591 0 918400 -10.683591 -10.683591 0.0019333531 0.0043423414 -0.00043737522 0.0018950931 -10.683591 0 918500 -10.683591 -10.683591 -0.0027355684 -0.0013739077 -0.003441768 -0.0033910295 -10.683591 0 918600 -10.683591 -10.683591 9.4940721e-06 -0.00051180151 -0.00030882226 0.00084910599 -10.683591 0 918700 -10.683591 -10.683591 3.6118759e-05 3.1078963e-05 5.7579643e-05 1.9697671e-05 -10.683591 0 918759 -10.683591 -10.683591 4.0682743e-09 -1.9232626e-08 4.622461e-08 -1.4787161e-08 -10.683591 0 Loop time of 4.2891 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6834416999 -10.6835908122 -10.6835908122 Force two-norm initial, final = 0.045072 8.82094e-09 Force max component initial, final = 0.0439917 1.90496e-09 Final line search alpha, max atom move = 0.5 9.52478e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7531 | 3.7531 | 3.7531 | 0.0 | 87.50 Neigh | 0.028371 | 0.028371 | 0.028371 | 0.0 | 0.66 Comm | 0.18059 | 0.18059 | 0.18059 | 0.0 | 4.21 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 0.03 Other | | 0.3255 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918759 -10.687401 -10.687401 -6.2140884 2.0361771 0.015618562 -20.694061 -10.687401 0 918800 -10.687627 -10.687627 -1.9772465 -1.4031836 -3.2366102 -1.2919457 -10.687627 0 918900 -10.687641 -10.687641 0.019071486 0.082406621 -0.16357203 0.13837986 -10.687641 0 919000 -10.687641 -10.687641 -0.0034271924 -0.047825534 -0.033507566 0.071051522 -10.687641 0 919100 -10.687641 -10.687641 0.00030302882 0.00070822604 0.0009928928 -0.00079203237 -10.687641 0 919200 -10.687641 -10.687641 -0.00014237486 -0.00014987855 -0.00012213084 -0.00015511518 -10.687641 0 919288 -10.687641 -10.687641 -6.1425087e-07 -8.0486547e-07 -5.5481262e-07 -4.830745e-07 -10.687641 0 Loop time of 3.16196 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6874010816 -10.6876406685 -10.6876406685 Force two-norm initial, final = 0.0559807 3.59573e-09 Force max component initial, final = 0.0545934 2.12251e-09 Final line search alpha, max atom move = 1 2.12251e-09 Iterations, force evaluations = 529 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6343 | 2.6343 | 2.6343 | 0.0 | 83.31 Neigh | 0.0063982 | 0.0063982 | 0.0063982 | 0.0 | 0.20 Comm | 0.059819 | 0.059819 | 0.059819 | 0.0 | 1.89 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.03 Other | | 0.4603 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 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 : 919288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919288 -10.692318 -10.692318 -7.5577889 2.2829273 0.059693005 -25.015987 -10.692318 0 919300 -10.692595 -10.692595 1.4817685 1.5723681 1.2211327 1.6518047 -10.692595 0 919400 -10.692658 -10.692658 0.16505647 1.3967103 -0.16145422 -0.74008664 -10.692658 0 919500 -10.692668 -10.692668 0.13393933 -0.19279975 0.69337021 -0.098752475 -10.692668 0 919600 -10.69267 -10.69267 -0.2080164 -0.19082885 -0.43635762 0.0031372792 -10.69267 0 919700 -10.692671 -10.692671 -0.087984314 -0.083734779 -0.06832176 -0.1118964 -10.692671 0 919800 -10.692672 -10.692672 0.0067734077 0.0026832529 -0.010983366 0.028620336 -10.692672 0 919900 -10.692672 -10.692672 0.01796436 0.022119054 0.035088627 -0.0033146016 -10.692672 0 920000 -10.692672 -10.692672 2.2542109e-06 -0.00075851636 0.00073970304 2.5575946e-05 -10.692672 0 920100 -10.692672 -10.692672 -4.3095513e-05 -2.7169501e-05 -5.1086386e-05 -5.1030653e-05 -10.692672 0 920120 -10.692672 -10.692672 -1.7353957e-05 -4.6361295e-05 -1.3147428e-05 7.4468516e-06 -10.692672 0 Loop time of 5.02449 on 1 procs for 832 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6923176077 -10.6926715969 -10.6926715969 Force two-norm initial, final = 0.0676193 1.28737e-07 Force max component initial, final = 0.065972 1.22207e-07 Final line search alpha, max atom move = 1 1.22207e-07 Iterations, force evaluations = 832 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1544 | 4.1544 | 4.1544 | 0.0 | 82.68 Neigh | 0.05038 | 0.05038 | 0.05038 | 0.0 | 1.00 Comm | 0.14448 | 0.14448 | 0.14448 | 0.0 | 2.88 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.038303 | 0.038303 | 0.038303 | 0.0 | 0.76 Other | | 0.6366 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 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 : 920120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920120 -10.698247 -10.698247 -8.7838501 2.6256977 0.15406033 -29.131308 -10.698247 0 920200 -10.698733 -10.698733 -2.8540375 -1.6269647 -3.078564 -3.856584 -10.698733 0 920300 -10.698737 -10.698737 -0.015178949 0.0719326 -0.056582978 -0.060886469 -10.698737 0 920400 -10.698737 -10.698737 0.012790406 0.025543074 0.045404538 -0.032576393 -10.698737 0 920500 -10.698737 -10.698737 0.0083773039 0.0038516628 0.0059016305 0.015378619 -10.698737 0 920600 -10.698737 -10.698737 0.0002201512 0.00018009038 0.00024579381 0.00023456943 -10.698737 0 920672 -10.698737 -10.698737 5.6773665e-06 1.3237646e-05 2.1150619e-05 -1.7356166e-05 -10.698737 0 Loop time of 3.40053 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6982471488 -10.6987370354 -10.6987370354 Force two-norm initial, final = 0.0787272 8.30948e-08 Force max component initial, final = 0.0767927 5.57316e-08 Final line search alpha, max atom move = 1 5.57316e-08 Iterations, force evaluations = 552 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6805 | 2.6805 | 2.6805 | 0.0 | 78.82 Neigh | 0.091521 | 0.091521 | 0.091521 | 0.0 | 2.69 Comm | 0.20033 | 0.20033 | 0.20033 | 0.0 | 5.89 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.03 Other | | 0.427 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 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 : 920672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920672 -10.70522 -10.70522 -10.04953 2.481079 0.34736076 -32.97703 -10.70522 0 920700 -10.70578 -10.70578 1.5061123 2.7672997 0.6333931 1.117644 -10.70578 0 920800 -10.705847 -10.705847 -0.047512925 -0.27392571 -0.24548534 0.37687228 -10.705847 0 920900 -10.705849 -10.705849 0.01372911 0.0026069024 0.044348253 -0.005767826 -10.705849 0 921000 -10.705849 -10.705849 -0.0014451479 0.016972207 -0.0056867225 -0.015620929 -10.705849 0 921100 -10.705849 -10.705849 -0.0010019053 -0.00030276292 -0.002521386 -0.00018156711 -10.705849 0 921200 -10.705849 -10.705849 -3.5056319e-07 -6.3634741e-07 -3.5438694e-07 -6.0955217e-08 -10.705849 0 921300 -10.705849 -10.705849 1.9227121e-09 -6.6653443e-09 1.1936027e-08 4.9745333e-10 -10.705849 0 921327 -10.705849 -10.705849 -1.5606431e-09 2.2587634e-10 1.5981039e-09 -6.5059095e-09 -10.705849 0 Loop time of 4.02939 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 = -10.7052196519 -10.7058489714 -10.7058489714 Force two-norm initial, final = 0.089013 1.81245e-11 Force max component initial, final = 0.0868882 1.71422e-11 Final line search alpha, max atom move = 1 1.71422e-11 Iterations, force evaluations = 655 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4575 | 3.4575 | 3.4575 | 0.0 | 85.81 Neigh | 0.095448 | 0.095448 | 0.095448 | 0.0 | 2.37 Comm | 0.22872 | 0.22872 | 0.22872 | 0.0 | 5.68 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.03 Other | | 0.2462 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 33 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 : 921327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921327 -10.713168 -10.713168 -11.436314 1.761254 0.54579918 -36.615996 -10.713168 0 921400 -10.713893 -10.713893 -0.55816663 -1.5107577 -0.55018386 0.38644167 -10.713893 0 921500 -10.713935 -10.713935 0.15941349 0.33636247 -0.18393292 0.3258109 -10.713935 0 921600 -10.713936 -10.713936 -0.083532226 0.011368258 -0.11304512 -0.14891981 -10.713936 0 921700 -10.713936 -10.713936 0.010058868 -0.002929949 0.027438579 0.0056679726 -10.713936 0 921800 -10.713936 -10.713936 0.011253659 0.011377626 0.014550621 0.0078327308 -10.713936 0 921900 -10.713936 -10.713936 0.0023643342 0.0033742701 0.0013838735 0.0023348588 -10.713936 0 922000 -10.713936 -10.713936 0.0001071176 0.00026557025 0.00011944871 -6.3666165e-05 -10.713936 0 Loop time of 4.15068 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7131675545 -10.7139361104 -10.7139361104 Force two-norm initial, final = 0.0986489 9.27915e-07 Force max component initial, final = 0.0964243 6.98873e-07 Final line search alpha, max atom move = 1 6.98873e-07 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4422 | 3.4422 | 3.4422 | 0.0 | 82.93 Neigh | 0.11901 | 0.11901 | 0.11901 | 0.0 | 2.87 Comm | 0.16402 | 0.16402 | 0.16402 | 0.0 | 3.95 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0013344 | 0.0013344 | 0.0013344 | 0.0 | 0.03 Other | | 0.4238 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 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 : 922000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922000 -10.721929 -10.721929 -12.210359 1.0233943 1.0952029 -38.749675 -10.721929 0 922100 -10.722798 -10.722798 0.60683185 0.83442747 1.0470946 -0.061026543 -10.722798 0 922200 -10.722801 -10.722801 0.045536551 0.21855521 -0.17518514 0.093239582 -10.722801 0 922300 -10.722801 -10.722801 -0.026357442 -0.15209347 0.12671027 -0.05368913 -10.722801 0 922400 -10.722801 -10.722801 0.000615929 0.011953465 0.018345659 -0.028451337 -10.722801 0 922500 -10.722801 -10.722801 -0.011575896 -0.021840725 -0.020163349 0.0072763841 -10.722801 0 922600 -10.722801 -10.722801 0.018055424 0.016421042 0.017696064 0.020049165 -10.722801 0 922700 -10.722801 -10.722801 -0.0045510167 0.0019618208 0.0046925773 -0.020307448 -10.722801 0 922800 -10.722801 -10.722801 -0.00062861729 -0.0017801187 0.00011894496 -0.00022467817 -10.722801 0 922900 -10.722801 -10.722801 -0.0015263239 -0.0014201429 0.00023065418 -0.0033894829 -10.722801 0 923000 -10.722801 -10.722801 0.00015776591 0.0002705754 6.37747e-05 0.00013894764 -10.722801 0 923057 -10.722801 -10.722801 -4.2280108e-07 -5.7302379e-07 -3.7049473e-07 -3.248847e-07 -10.722801 0 Loop time of 6.44176 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7219289472 -10.7228010353 -10.7228010353 Force two-norm initial, final = 0.104352 5.33613e-08 Force max component initial, final = 0.101985 1.36422e-08 Final line search alpha, max atom move = 0.5 6.8211e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3716 | 5.3716 | 5.3716 | 0.0 | 83.39 Neigh | 0.11529 | 0.11529 | 0.11529 | 0.0 | 1.79 Comm | 0.27942 | 0.27942 | 0.27942 | 0.0 | 4.34 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.01 Modify | 0.022389 | 0.022389 | 0.022389 | 0.0 | 0.35 Other | | 0.6528 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 32 Dangerous builds = 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 : 923057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923057 -10.731163 -10.731163 -12.48771 -0.17491175 1.9485114 -39.23673 -10.731163 0 923100 -10.732026 -10.732026 -0.32395631 -1.5741797 1.0184905 -0.41617972 -10.732026 0 923200 -10.732068 -10.732068 -0.051630994 0.067345248 -0.22043579 -0.0018024411 -10.732068 0 923300 -10.732068 -10.732068 -0.012762523 -0.020216341 -0.022597584 0.0045263547 -10.732068 0 923400 -10.732068 -10.732068 -0.0031757877 0.0057206037 -0.011891356 -0.0033566108 -10.732068 0 923500 -10.732068 -10.732068 0.0023816838 0.0005776397 0.0084370555 -0.0018696437 -10.732068 0 923600 -10.732068 -10.732068 0.00057527584 0.00070544057 0.00053108091 0.00048930604 -10.732068 0 923700 -10.732068 -10.732068 7.7252928e-07 8.6533523e-07 5.3099793e-09 1.4469426e-06 -10.732068 0 923763 -10.732068 -10.732068 1.6673994e-09 5.2066277e-09 -4.1971712e-09 3.9927418e-09 -10.732068 0 Loop time of 4.35425 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7311628482 -10.7320680851 -10.7320680851 Force two-norm initial, final = 0.10573 1.06295e-09 Force max component initial, final = 0.103206 2.9144e-10 Final line search alpha, max atom move = 0.5 1.4572e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5063 | 3.5063 | 3.5063 | 0.0 | 80.53 Neigh | 0.15954 | 0.15954 | 0.15954 | 0.0 | 3.66 Comm | 0.27944 | 0.27944 | 0.27944 | 0.0 | 6.42 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.021715 | 0.021715 | 0.021715 | 0.0 | 0.50 Other | | 0.387 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 923763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923763 -10.740316 -10.740316 -11.953852 -1.7788534 3.3116095 -37.394313 -10.740316 0 923800 -10.74105 -10.74105 5.1780826 8.3436643 -4.899254 12.089838 -10.74105 0 923900 -10.741145 -10.741145 -0.026870473 -0.18519797 0.03177863 0.072807921 -10.741145 0 924000 -10.741146 -10.741146 0.040542238 -0.038912851 0.1841616 -0.023622033 -10.741146 0 924100 -10.741146 -10.741146 0.056364648 0.0636447 0.10584567 -0.00039642411 -10.741146 0 924200 -10.741146 -10.741146 0.0022774492 0.0011900818 0.002300177 0.0033420886 -10.741146 0 924300 -10.741146 -10.741146 0.0044719747 0.0043653815 0.0049684963 0.0040820464 -10.741146 0 924400 -10.741146 -10.741146 0.00015452523 7.4133053e-05 0.0002372488 0.00015219383 -10.741146 0 924444 -10.741146 -10.741146 1.1264251e-05 8.2343026e-06 3.4373867e-06 2.2121064e-05 -10.741146 0 Loop time of 4.28081 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7403163101 -10.7411463529 -10.7411463529 Force two-norm initial, final = 0.101153 1.0309e-07 Force max component initial, final = 0.0983046 5.8161e-08 Final line search alpha, max atom move = 1 5.8161e-08 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4931 | 3.4931 | 3.4931 | 0.0 | 81.60 Neigh | 0.1311 | 0.1311 | 0.1311 | 0.0 | 3.06 Comm | 0.1411 | 0.1411 | 0.1411 | 0.0 | 3.30 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.001307 | 0.001307 | 0.001307 | 0.0 | 0.03 Other | | 0.514 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 924444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924444 -10.748602 -10.748602 -10.592521 -3.9466544 4.8912985 -32.722206 -10.748602 0 924500 -10.749201 -10.749201 -0.76453482 0.27989815 -1.2943324 -1.2791702 -10.749201 0 924600 -10.749241 -10.749241 0.0041014477 0.029805361 -0.053472544 0.035971527 -10.749241 0 924700 -10.749242 -10.749242 0.022192136 0.020157593 0.034946974 0.01147184 -10.749242 0 924800 -10.749242 -10.749242 -0.00018774116 0.0020396579 -0.0036209912 0.0010181098 -10.749242 0 924900 -10.749242 -10.749242 0.0010176437 0.0024654866 -0.00046952378 0.0010569682 -10.749242 0 925000 -10.749242 -10.749242 -7.065628e-05 -5.0644268e-05 -0.00015003834 -1.1286233e-05 -10.749242 0 925003 -10.749242 -10.749242 -7.8010675e-07 -8.2149537e-06 1.471451e-06 4.4031825e-06 -10.749242 0 Loop time of 3.45091 on 1 procs for 559 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7486023456 -10.749241565 -10.749241565 Force two-norm initial, final = 0.089654 3.72644e-08 Force max component initial, final = 0.0859784 2.15746e-08 Final line search alpha, max atom move = 1 2.15746e-08 Iterations, force evaluations = 559 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9185 | 2.9185 | 2.9185 | 0.0 | 84.57 Neigh | 0.05419 | 0.05419 | 0.05419 | 0.0 | 1.57 Comm | 0.098616 | 0.098616 | 0.098616 | 0.0 | 2.86 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.03 Other | | 0.3783 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 25 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 : 925003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925003 -10.755106 -10.755106 -8.0881504 -6.2847198 6.7414336 -24.721165 -10.755106 0 925100 -10.755471 -10.755471 -0.30944128 -0.43872911 -1.4786207 0.98902599 -10.755471 0 925200 -10.75548 -10.75548 0.3595359 0.15359473 0.66747199 0.25754098 -10.75548 0 925300 -10.75548 -10.75548 -0.030654078 0.20999798 -0.14872747 -0.15323275 -10.75548 0 925400 -10.755481 -10.755481 -0.054516907 0.0054234025 -0.18443463 0.015460509 -10.755481 0 925500 -10.755481 -10.755481 -0.0048837827 -0.0073128418 -0.0029938446 -0.0043446618 -10.755481 0 925600 -10.755481 -10.755481 8.1283892e-05 9.577358e-05 8.5374742e-05 6.2703353e-05 -10.755481 0 925700 -10.755481 -10.755481 7.1108009e-06 4.67152e-06 -3.0292542e-06 1.9690137e-05 -10.755481 0 925708 -10.755481 -10.755481 1.5396551e-07 -2.4837335e-06 1.4818464e-06 1.4637836e-06 -10.755481 0 Loop time of 4.30269 on 1 procs for 705 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7551055634 -10.7554806252 -10.7554806252 Force two-norm initial, final = 0.0709014 1.22574e-08 Force max component initial, final = 0.0649281 6.52159e-09 Final line search alpha, max atom move = 0.5 3.26079e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6547 | 3.6547 | 3.6547 | 0.0 | 84.94 Neigh | 0.054649 | 0.054649 | 0.054649 | 0.0 | 1.27 Comm | 0.1486 | 0.1486 | 0.1486 | 0.0 | 3.45 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0014014 | 0.0014014 | 0.0014014 | 0.0 | 0.03 Other | | 0.4432 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 925708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925708 -10.759074 -10.759074 -4.8402507 -8.4778934 8.6508969 -14.693756 -10.759074 0 925800 -10.759212 -10.759212 0.06459747 -0.30169416 0.22336257 0.272124 -10.759212 0 925900 -10.759213 -10.759213 -0.0040519021 -0.011072122 0.010876409 -0.011959994 -10.759213 0 926000 -10.759213 -10.759213 0.0020330353 -0.00092799645 0.0027497644 0.004277338 -10.759213 0 926100 -10.759213 -10.759213 -0.0069204081 0.007151609 0.0059175591 -0.033830392 -10.759213 0 926200 -10.759213 -10.759213 3.3403836e-05 1.3691177e-05 3.4796347e-05 5.1723983e-05 -10.759213 0 926300 -10.759213 -10.759213 -7.8447717e-07 -2.94426e-07 2.9373313e-07 -2.3527386e-06 -10.759213 0 926394 -10.759213 -10.759213 1.3198305e-09 4.4529356e-09 4.7984431e-09 -5.2918873e-09 -10.759213 0 Loop time of 4.12277 on 1 procs for 686 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7590735103 -10.7592127433 -10.7592127433 Force two-norm initial, final = 0.0508425 3.22911e-11 Force max component initial, final = 0.0385801 1.38956e-11 Final line search alpha, max atom move = 1 1.38956e-11 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6522 | 3.6522 | 3.6522 | 0.0 | 88.59 Neigh | 0.0032358 | 0.0032358 | 0.0032358 | 0.0 | 0.08 Comm | 0.073424 | 0.073424 | 0.073424 | 0.0 | 1.78 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 0.03 Other | | 0.3924 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 926394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926394 -10.760246 -10.760246 -1.1630109 -9.8984368 10.291371 -3.8819669 -10.760246 0 926400 -10.760262 -10.760262 -1.302261 -0.65972143 -2.5020094 -0.74505216 -10.760262 0 926500 -10.760266 -10.760266 0.0041349737 -0.0021585502 0.0046907915 0.0098726797 -10.760266 0 926600 -10.760266 -10.760266 0.001342348 0.0015475103 -0.00012164963 0.0026011834 -10.760266 0 926700 -10.760266 -10.760266 0.00088459212 0.0031975569 -0.0015862702 0.0010424896 -10.760266 0 926800 -10.760266 -10.760266 0.0012146277 0.0029252869 -0.00054426747 0.0012628638 -10.760266 0 926900 -10.760266 -10.760266 0.00015958932 0.00044099287 5.5366896e-05 -1.7591811e-05 -10.760266 0 926975 -10.760266 -10.760266 -7.0704356e-06 -1.6317403e-05 -2.9383276e-06 -1.9555759e-06 -10.760266 0 Loop time of 3.47005 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7602456544 -10.7602664553 -10.7602664553 Force two-norm initial, final = 0.0389678 5.58173e-08 Force max component initial, final = 0.0270165 4.28445e-08 Final line search alpha, max atom move = 1 4.28445e-08 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9563 | 2.9563 | 2.9563 | 0.0 | 85.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057309 | 0.057309 | 0.057309 | 0.0 | 1.65 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.037891 | 0.037891 | 0.037891 | 0.0 | 1.09 Other | | 0.4184 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926975 -10.758988 -10.758988 1.954187 -10.879241 11.385615 5.3561868 -10.758988 0 927000 -10.759012 -10.759012 0.21356911 0.070714476 -0.069079299 0.63907214 -10.759012 0 927100 -10.759014 -10.759014 0.10665558 0.069674848 0.17956059 0.070731315 -10.759014 0 927200 -10.759015 -10.759015 0.0086762941 -0.0078418213 0.0176078 0.016262904 -10.759015 0 927300 -10.759015 -10.759015 -0.0031041718 -0.048151678 0.014300052 0.02453911 -10.759015 0 927400 -10.759015 -10.759015 0.0026535823 0.0015835676 -0.0006776976 0.0070548769 -10.759015 0 927500 -10.759015 -10.759015 0.001826233 0.0015850332 0.00052484661 0.0033688191 -10.759015 0 927600 -10.759015 -10.759015 0.0024501315 0.0020958005 0.001760175 0.0034944189 -10.759015 0 927700 -10.759015 -10.759015 -0.0019406293 -0.0014130594 -0.00096558956 -0.0034432389 -10.759015 0 927800 -10.759015 -10.759015 -1.9924158e-05 -2.6300856e-05 -2.3191419e-05 -1.02802e-05 -10.759015 0 927871 -10.759015 -10.759015 -5.7970629e-06 -6.8139483e-06 -7.2938781e-06 -3.2833623e-06 -10.759015 0 Loop time of 5.39604 on 1 procs for 896 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7589878683 -10.7590146167 -10.7590146167 Force two-norm initial, final = 0.0438083 2.76235e-08 Force max component initial, final = 0.0298879 1.9143e-08 Final line search alpha, max atom move = 1 1.9143e-08 Iterations, force evaluations = 896 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6215 | 4.6215 | 4.6215 | 0.0 | 85.65 Neigh | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.02 Comm | 0.28517 | 0.28517 | 0.28517 | 0.0 | 5.28 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.01 Modify | 0.0018029 | 0.0018029 | 0.0018029 | 0.0 | 0.03 Other | | 0.4861 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 927871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927871 -10.756101 -10.756101 3.6568567 -11.290384 10.626484 11.63447 -10.756101 0 927900 -10.756181 -10.756181 0.084327871 0.078717988 0.084282366 0.08998326 -10.756181 0 928000 -10.756185 -10.756185 0.018423868 0.0076689446 0.0061859459 0.041416715 -10.756185 0 928100 -10.756185 -10.756185 -0.01179595 -0.003187221 -0.0070151556 -0.025185472 -10.756185 0 928200 -10.756185 -10.756185 0.00051975272 -0.0039619128 -0.0022050068 0.0077261778 -10.756185 0 928300 -10.756185 -10.756185 0.009610935 0.0048779909 0.0082057997 0.015749014 -10.756185 0 928400 -10.756185 -10.756185 0.00085759661 -0.0011061915 0.00036777717 0.0033112042 -10.756185 0 928500 -10.756185 -10.756185 4.526014e-06 -4.9507283e-06 1.570911e-06 1.6957859e-05 -10.756185 0 928584 -10.756185 -10.756185 -1.371869e-06 -9.7986404e-07 -3.0456876e-06 -9.0055368e-08 -10.756185 0 Loop time of 4.31042 on 1 procs for 713 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7561011103 -10.7561846525 -10.7561846525 Force two-norm initial, final = 0.0514067 8.90406e-09 Force max component initial, final = 0.0305431 7.99484e-09 Final line search alpha, max atom move = 0.5 3.99742e-09 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5495 | 3.5495 | 3.5495 | 0.0 | 82.35 Neigh | 0.044113 | 0.044113 | 0.044113 | 0.0 | 1.02 Comm | 0.18069 | 0.18069 | 0.18069 | 0.0 | 4.19 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.021702 | 0.021702 | 0.021702 | 0.0 | 0.50 Other | | 0.5142 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928584 -10.752447 -10.752447 4.7743784 -10.338089 9.7612785 14.899946 -10.752447 0 928600 -10.752561 -10.752561 -0.2090323 -0.04073354 -0.36754438 -0.21881898 -10.752561 0 928700 -10.752576 -10.752576 0.023095972 0.034007177 -0.0054027129 0.040683452 -10.752576 0 928800 -10.752577 -10.752577 -0.023663361 -0.058505604 0.0026025732 -0.015087053 -10.752577 0 928900 -10.752577 -10.752577 -0.0017511886 -0.0020810543 0.002794043 -0.0059665546 -10.752577 0 929000 -10.752577 -10.752577 -7.3931001e-05 4.3235034e-05 -6.9580727e-05 -0.00019544731 -10.752577 0 929100 -10.752577 -10.752577 7.6720036e-05 -6.9828273e-06 0.00013909381 9.8049122e-05 -10.752577 0 929200 -10.752577 -10.752577 -2.9017946e-05 -1.5588865e-05 -3.3490571e-05 -3.7974402e-05 -10.752577 0 929201 -10.752577 -10.752577 -6.30883e-06 -3.5802568e-05 1.3930209e-05 2.9458687e-06 -10.752577 0 Loop time of 3.74866 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 = -10.7524469961 -10.7525765167 -10.7525765167 Force two-norm initial, final = 0.0548779 1.01832e-07 Force max component initial, final = 0.0391205 9.40394e-08 Final line search alpha, max atom move = 1 9.40394e-08 Iterations, force evaluations = 617 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.26 | 3.26 | 3.26 | 0.0 | 86.96 Neigh | 0.022645 | 0.022645 | 0.022645 | 0.0 | 0.60 Comm | 0.14033 | 0.14033 | 0.14033 | 0.0 | 3.74 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.03 Other | | 0.3242 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 929201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929201 -10.748709 -10.748709 5.3391826 -8.414938 8.4480017 15.984484 -10.748709 0 929300 -10.748845 -10.748845 -0.48284662 -0.13245341 -0.8860254 -0.43006103 -10.748845 0 929400 -10.748849 -10.748849 0.35066368 0.18939397 0.56920742 0.29338966 -10.748849 0 929500 -10.74885 -10.74885 -0.045361123 -0.030707893 -0.12085272 0.015477244 -10.74885 0 929600 -10.74885 -10.74885 -0.0075065971 0.021980946 -0.023517804 -0.020982933 -10.74885 0 929700 -10.74885 -10.74885 -0.0035524832 -0.00064936004 -0.0033007004 -0.0067073891 -10.74885 0 929800 -10.74885 -10.74885 -0.00099760872 -0.0043376108 -1.5501466e-05 0.0013602862 -10.74885 0 929900 -10.74885 -10.74885 -0.00028625971 -0.00082082081 0.00048460654 -0.00052256486 -10.74885 0 930000 -10.74885 -10.74885 1.5761134e-05 0.00016511777 6.6880066e-05 -0.00018471443 -10.74885 0 930100 -10.74885 -10.74885 -2.2176474e-05 -9.1806895e-06 -1.5738231e-05 -4.16105e-05 -10.74885 0 930162 -10.74885 -10.74885 -4.155761e-05 -0.00011471489 -9.2144059e-05 8.2186122e-05 -10.74885 0 Loop time of 5.7995 on 1 procs for 961 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7487085842 -10.7488499667 -10.7488499667 Force two-norm initial, final = 0.0532788 4.43711e-07 Force max component initial, final = 0.0419747 3.01348e-07 Final line search alpha, max atom move = 1 3.01348e-07 Iterations, force evaluations = 961 1919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0707 | 5.0707 | 5.0707 | 0.0 | 87.43 Neigh | 0.0045009 | 0.0045009 | 0.0045009 | 0.0 | 0.08 Comm | 0.11595 | 0.11595 | 0.11595 | 0.0 | 2.00 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0018935 | 0.0018935 | 0.0018935 | 0.0 | 0.03 Other | | 0.6062 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 930162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930162 -10.745373 -10.745373 5.0503398 -6.5089 6.8263964 14.833523 -10.745373 0 930200 -10.745484 -10.745484 -0.32168094 2.5556271 -1.5492052 -1.9714648 -10.745484 0 930300 -10.745491 -10.745491 0.068528218 0.027499356 0.088365708 0.089719588 -10.745491 0 930400 -10.745491 -10.745491 -0.00066349052 -9.9404303e-06 -0.00062271581 -0.0013578153 -10.745491 0 930457 -10.745491 -10.745491 0.00015751724 0.00029611341 0.00020023635 -2.3798036e-05 -10.745491 0 Loop time of 1.81549 on 1 procs for 295 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7453728687 -10.7454910575 -10.7454910575 Force two-norm initial, final = 0.0470245 1.17185e-06 Force max component initial, final = 0.0389594 7.77965e-07 Final line search alpha, max atom move = 1 7.77965e-07 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6292 | 1.6292 | 1.6292 | 0.0 | 89.74 Neigh | 0.023955 | 0.023955 | 0.023955 | 0.0 | 1.32 Comm | 0.051887 | 0.051887 | 0.051887 | 0.0 | 2.86 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.03 Other | | 0.1098 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 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 : 930457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930457 -10.742737 -10.742737 4.0496516 -4.7564251 5.041006 11.864374 -10.742737 0 930500 -10.742808 -10.742808 0.15615638 0.031907242 0.49874945 -0.062187566 -10.742808 0 930600 -10.742812 -10.742812 0.030793112 0.18682131 -0.071767512 -0.022674461 -10.742812 0 930700 -10.742813 -10.742813 0.19917842 0.29713408 0.068707199 0.23169398 -10.742813 0 930800 -10.742813 -10.742813 0.033843361 0.14744565 -0.04979082 0.003875252 -10.742813 0 930900 -10.742813 -10.742813 -0.0052250172 -0.014178921 -0.0048125294 0.003316399 -10.742813 0 930980 -10.742813 -10.742813 -0.00028149978 -0.00060537182 1.98717e-05 -0.00025899922 -10.742813 0 Loop time of 3.15915 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.742737275 -10.7428131673 -10.7428131673 Force two-norm initial, final = 0.036792 2.57246e-06 Force max component initial, final = 0.0311666 1.59063e-06 Final line search alpha, max atom move = 1 1.59063e-06 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.874 | 2.874 | 2.874 | 0.0 | 90.97 Neigh | 0.020612 | 0.020612 | 0.020612 | 0.0 | 0.65 Comm | 0.075991 | 0.075991 | 0.075991 | 0.0 | 2.41 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.03 Other | | 0.1875 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 930980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930980 -10.740974 -10.740974 2.7333051 -3.0291188 3.2342994 7.9947346 -10.740974 0 931000 -10.741003 -10.741003 -0.20921844 -0.050982467 -0.61253237 0.035859523 -10.741003 0 931100 -10.741009 -10.741009 -0.029583224 -0.040791705 -0.027491169 -0.020466796 -10.741009 0 931200 -10.741009 -10.741009 0.006871905 0.022109309 0.0094045025 -0.010898096 -10.741009 0 931300 -10.741009 -10.741009 0.0016659558 -0.0030159382 0.00094138425 0.0070724214 -10.741009 0 931339 -10.741009 -10.741009 -0.00012512992 0.00082221167 -0.0012771888 7.9587354e-05 -10.741009 0 Loop time of 2.16368 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 = -10.7409736212 -10.7410088015 -10.7410088015 Force two-norm initial, final = 0.0244962 4.06643e-06 Force max component initial, final = 0.0210045 3.35579e-06 Final line search alpha, max atom move = 1 3.35579e-06 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8591 | 1.8591 | 1.8591 | 0.0 | 85.92 Neigh | 0.0033588 | 0.0033588 | 0.0033588 | 0.0 | 0.16 Comm | 0.13132 | 0.13132 | 0.13132 | 0.0 | 6.07 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.03 Other | | 0.1691 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 931339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931339 -10.740183 -10.740183 1.4421641 -1.1093416 1.4525596 3.9832741 -10.740183 0 931400 -10.740192 -10.740192 0.024328892 0.049682024 -0.019085483 0.042390135 -10.740192 0 931500 -10.740192 -10.740192 0.014638144 0.0043839932 0.012815053 0.026715386 -10.740192 0 931600 -10.740192 -10.740192 0.020479628 0.028979831 0.02558473 0.0068743236 -10.740192 0 931700 -10.740192 -10.740192 -0.00024754016 0.00078557933 0.00060950883 -0.0021377086 -10.740192 0 931800 -10.740192 -10.740192 4.5710479e-05 0.00015185098 -0.00023751881 0.00022279927 -10.740192 0 931900 -10.740192 -10.740192 5.2510144e-08 -8.4255817e-10 2.0000088e-07 -4.1627891e-08 -10.740192 0 931965 -10.740192 -10.740192 -7.6365036e-09 2.0526171e-08 -1.5450619e-08 -2.7985062e-08 -10.740192 0 Loop time of 3.75252 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7401834382 -10.7401921286 -10.7401921286 Force two-norm initial, final = 0.011755 1.40882e-10 Force max component initial, final = 0.0104663 7.35317e-11 Final line search alpha, max atom move = 1 7.35317e-11 Iterations, force evaluations = 626 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2873 | 3.2873 | 3.2873 | 0.0 | 87.60 Neigh | 0.022568 | 0.022568 | 0.022568 | 0.0 | 0.60 Comm | 0.07935 | 0.07935 | 0.07935 | 0.0 | 2.11 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.03 Other | | 0.3618 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 931965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931965 -10.740404 -10.740404 -0.10552179 0.49632221 -0.28746006 -0.52542751 -10.740404 0 932000 -10.740406 -10.740406 -0.009297766 -0.053407753 -8.1105817e-05 0.025595561 -10.740406 0 932100 -10.740406 -10.740406 -0.0015974516 -0.0051057125 -0.0017198184 0.002033176 -10.740406 0 932200 -10.740406 -10.740406 -0.0047456039 -0.0056117148 -0.0031532052 -0.0054718915 -10.740406 0 932292 -10.740406 -10.740406 -7.7529174e-05 -0.00014673008 -0.00014471288 5.8855431e-05 -10.740406 0 Loop time of 1.95853 on 1 procs for 327 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7404044736 -10.7404058262 -10.7404058262 Force two-norm initial, final = 0.00222817 5.72818e-07 Force max component initial, final = 0.00138066 3.85557e-07 Final line search alpha, max atom move = 1 3.85557e-07 Iterations, force evaluations = 327 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7312 | 1.7312 | 1.7312 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031932 | 0.031932 | 0.031932 | 0.0 | 1.63 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.00 Modify | 0.01695 | 0.01695 | 0.01695 | 0.0 | 0.87 Other | | 0.1783 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 932292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932292 -10.741618 -10.741618 -1.8027583 1.8229729 -1.9915271 -5.2397206 -10.741618 0 932300 -10.741628 -10.741628 0.29075783 0.42445812 0.3757195 0.072095865 -10.741628 0 932400 -10.741633 -10.741633 -0.30666069 -0.28628003 -0.39459174 -0.23911032 -10.741633 0 932500 -10.741633 -10.741633 0.046521774 0.12167182 0.032832262 -0.014938755 -10.741633 0 932600 -10.741633 -10.741633 -0.005977795 -0.038446765 0.0051423229 0.015371058 -10.741633 0 932700 -10.741633 -10.741633 0.0080336124 0.0094395503 0.0084276881 0.0062335988 -10.741633 0 932800 -10.741633 -10.741633 -0.0013096392 -0.0037265244 -0.0012878666 0.0010854734 -10.741633 0 932900 -10.741633 -10.741633 -0.00030378956 0.00048699428 0.00072547586 -0.0021238388 -10.741633 0 932998 -10.741633 -10.741633 -2.1080361e-08 -4.9226769e-08 3.9818961e-08 -5.3833275e-08 -10.741633 0 Loop time of 4.24338 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7416180301 -10.7416334258 -10.7416334258 Force two-norm initial, final = 0.0157939 2.2898e-08 Force max component initial, final = 0.0137683 4.86867e-09 Final line search alpha, max atom move = 0.5 2.43433e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5574 | 3.5574 | 3.5574 | 0.0 | 83.83 Neigh | 0.023684 | 0.023684 | 0.023684 | 0.0 | 0.56 Comm | 0.10275 | 0.10275 | 0.10275 | 0.0 | 2.42 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00141 | 0.00141 | 0.00141 | 0.0 | 0.03 Other | | 0.5579 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 932998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932998 -10.743763 -10.743763 -3.15963 3.4048295 -3.665309 -9.2184105 -10.743763 0 933000 -10.743766 -10.743766 -0.92203523 -1.3335668 -1.1996503 -0.23288856 -10.743766 0 933100 -10.74381 -10.74381 0.0074771044 -0.13073561 0.037874244 0.11529268 -10.74381 0 933200 -10.74381 -10.74381 -0.064445868 -0.14570998 -0.060723601 0.013095981 -10.74381 0 933300 -10.74381 -10.74381 -0.0052341236 -0.02356914 0.01172246 -0.0038556916 -10.74381 0 933400 -10.74381 -10.74381 -0.0033497043 -0.011154502 -0.0099244526 0.011029841 -10.74381 0 933500 -10.74381 -10.74381 -0.0041779224 -0.0045707404 -0.0044738845 -0.0034891424 -10.74381 0 933600 -10.74381 -10.74381 -3.6693546e-05 5.6158004e-06 -1.9173624e-06 -0.00011377908 -10.74381 0 933700 -10.74381 -10.74381 -5.5854892e-07 -1.3683918e-06 -1.2709914e-06 9.6373643e-07 -10.74381 0 933800 -10.74381 -10.74381 1.0382374e-07 3.9671469e-07 2.3437562e-07 -3.1961909e-07 -10.74381 0 933823 -10.74381 -10.74381 4.3468133e-09 1.3384765e-07 -2.5199471e-07 1.311875e-07 -10.74381 0 Loop time of 4.95512 on 1 procs for 825 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7437625905 -10.7438098324 -10.7438098324 Force two-norm initial, final = 0.028084 8.43761e-10 Force max component initial, final = 0.0242214 6.6206e-10 Final line search alpha, max atom move = 1 6.6206e-10 Iterations, force evaluations = 825 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3151 | 4.3151 | 4.3151 | 0.0 | 87.08 Neigh | 0.025349 | 0.025349 | 0.025349 | 0.0 | 0.51 Comm | 0.15208 | 0.15208 | 0.15208 | 0.0 | 3.07 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.01 Modify | 0.0016274 | 0.0016274 | 0.0016274 | 0.0 | 0.03 Other | | 0.4607 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933823 -10.74672 -10.74672 -4.2883797 4.984944 -5.3060676 -12.544016 -10.74672 0 933900 -10.746803 -10.746803 -0.090665036 0.24869996 0.0062462694 -0.52694134 -10.746803 0 934000 -10.746806 -10.746806 0.09297825 -0.10887629 -0.055381952 0.44319299 -10.746806 0 934100 -10.746807 -10.746807 -0.20312741 -0.13406165 -0.33873907 -0.13658152 -10.746807 0 934200 -10.746808 -10.746808 -0.0025020034 0.0047962733 -0.010864382 -0.0014379015 -10.746808 0 934300 -10.746808 -10.746808 0.0014979038 0.003587652 0.001427652 -0.00052159273 -10.746808 0 934400 -10.746808 -10.746808 0.00034922427 0.0022109726 4.9383113e-05 -0.0012126829 -10.746808 0 934479 -10.746808 -10.746808 -0.00011168985 7.5403733e-05 -0.00028636363 -0.00012410964 -10.746808 0 Loop time of 3.93254 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.746719863 -10.7468084462 -10.7468084462 Force two-norm initial, final = 0.0388134 1.45513e-06 Force max component initial, final = 0.0329555 7.52254e-07 Final line search alpha, max atom move = 1 7.52254e-07 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4201 | 3.4201 | 3.4201 | 0.0 | 86.97 Neigh | 0.045222 | 0.045222 | 0.045222 | 0.0 | 1.15 Comm | 0.080608 | 0.080608 | 0.080608 | 0.0 | 2.05 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 Modify | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.03 Other | | 0.3851 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 934479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934479 -10.750275 -10.750275 -5.0552754 6.5542043 -6.8879092 -14.832121 -10.750275 0 934500 -10.750384 -10.750384 0.17590767 -2.8432788 1.5501654 1.8208364 -10.750384 0 934600 -10.7504 -10.7504 -0.043389848 0.26040395 -0.12556814 -0.26500535 -10.7504 0 934700 -10.750401 -10.750401 -0.0083297967 -0.029262924 -0.10150357 0.1057771 -10.750401 0 934800 -10.750401 -10.750401 -0.01631677 -0.061024188 -0.055821596 0.067895475 -10.750401 0 934900 -10.750401 -10.750401 -0.0010641574 -0.0023367014 -0.01180407 0.0109483 -10.750401 0 935000 -10.750401 -10.750401 0.00051549157 0.00025182358 -0.00072942991 0.002024081 -10.750401 0 935100 -10.750401 -10.750401 0.00028851263 0.00011688642 0.00044012222 0.00030852925 -10.750401 0 935185 -10.750401 -10.750401 2.37635e-08 3.227926e-07 -6.5823757e-07 4.0673547e-07 -10.750401 0 Loop time of 4.21667 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7502748495 -10.7504007526 -10.7504007526 Force two-norm initial, final = 0.0471047 7.61892e-08 Force max component initial, final = 0.0389606 1.52098e-08 Final line search alpha, max atom move = 0.5 7.60492e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6369 | 3.6369 | 3.6369 | 0.0 | 86.25 Neigh | 0.007508 | 0.007508 | 0.007508 | 0.0 | 0.18 Comm | 0.10307 | 0.10307 | 0.10307 | 0.0 | 2.44 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.03 Other | | 0.4676 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935185 -10.754072 -10.754072 -5.2833828 8.0655074 -8.3462257 -15.56943 -10.754072 0 935200 -10.754192 -10.754192 -1.3708047 -4.41935 -5.1060582 5.412994 -10.754192 0 935300 -10.754209 -10.754209 -0.060189207 -0.194579 0.28006863 -0.26605726 -10.754209 0 935400 -10.754212 -10.754212 -0.052013616 -0.028409949 0.12698501 -0.25461591 -10.754212 0 935500 -10.754212 -10.754212 -0.028622133 -0.034983812 -0.043021256 -0.0078613298 -10.754212 0 935600 -10.754213 -10.754213 0.036739743 0.044527309 0.043363678 0.022328241 -10.754213 0 935700 -10.754213 -10.754213 -0.0059845595 -0.0095890084 -0.000709255 -0.0076554152 -10.754213 0 935800 -10.754213 -10.754213 0.00063961048 -0.0037302786 0.003026418 0.002622692 -10.754213 0 935900 -10.754213 -10.754213 -0.00014067942 0.0017174348 -0.0020738471 -6.5625974e-05 -10.754213 0 936000 -10.754213 -10.754213 0.00025548024 0.00026523326 0.00052451695 -2.3309488e-05 -10.754213 0 936100 -10.754213 -10.754213 -1.6056569e-05 0.00010925339 -6.2914868e-05 -9.4508223e-05 -10.754213 0 936200 -10.754213 -10.754213 -3.0593725e-05 1.62912e-05 -4.5840705e-05 -6.2231668e-05 -10.754213 0 936242 -10.754213 -10.754213 -2.6053661e-07 -2.9226672e-07 -2.4283941e-07 -2.4650371e-07 -10.754213 0 Loop time of 6.33443 on 1 procs for 1057 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7540715405 -10.754213018 -10.754213018 Force two-norm initial, final = 0.0518396 2.91048e-08 Force max component initial, final = 0.0408897 6.65626e-09 Final line search alpha, max atom move = 0.5 3.32813e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.464 | 5.464 | 5.464 | 0.0 | 86.26 Neigh | 0.046212 | 0.046212 | 0.046212 | 0.0 | 0.73 Comm | 0.21332 | 0.21332 | 0.21332 | 0.0 | 3.37 Output | 0.020805 | 0.020805 | 0.020805 | 0.0 | 0.33 Modify | 0.002068 | 0.002068 | 0.002068 | 0.0 | 0.03 Other | | 0.588 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 936242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936242 -10.757576 -10.757576 -4.5651211 9.87284 -9.5288013 -14.039402 -10.757576 0 936300 -10.757688 -10.757688 -0.47876769 -0.68071566 -0.36475643 -0.39083096 -10.757688 0 936400 -10.757691 -10.757691 -0.32240258 -0.44060613 -0.11066299 -0.41593863 -10.757691 0 936500 -10.757693 -10.757693 -0.16990301 0.043818623 -0.32251528 -0.23101238 -10.757693 0 936600 -10.757695 -10.757695 0.15396135 0.61671823 0.33420429 -0.48903846 -10.757695 0 936700 -10.757695 -10.757695 0.0013836894 0.00057814493 -0.00053652838 0.0041094515 -10.757695 0 936800 -10.757695 -10.757695 0.00010669286 -0.0004072143 0.00012846364 0.00059882923 -10.757695 0 936900 -10.757695 -10.757695 -1.0866513e-05 -0.00011260943 4.7533804e-05 3.2476086e-05 -10.757695 0 936948 -10.757695 -10.757695 -1.2689801e-07 -5.9843626e-07 5.9465673e-07 -3.7691451e-07 -10.757695 0 Loop time of 4.21113 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7575761185 -10.7576950827 -10.7576950827 Force two-norm initial, final = 0.0522342 1.34385e-07 Force max component initial, final = 0.0368643 3.694e-08 Final line search alpha, max atom move = 0.5 1.847e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4011 | 3.4011 | 3.4011 | 0.0 | 80.77 Neigh | 0.025662 | 0.025662 | 0.025662 | 0.0 | 0.61 Comm | 0.14765 | 0.14765 | 0.14765 | 0.0 | 3.51 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 0.03 Other | | 0.635 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 936948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936948 -10.76007 -10.76007 -3.1083172 10.796481 -10.349254 -9.7721788 -10.76007 0 937000 -10.760132 -10.760132 0.15412362 0.13075863 -0.078655322 0.41026756 -10.760132 0 937100 -10.760134 -10.760134 -0.28610473 -0.44038862 -0.14575458 -0.27217098 -10.760134 0 937200 -10.760134 -10.760134 0.0084248728 -0.0087789741 0.040106329 -0.006052737 -10.760134 0 937300 -10.760134 -10.760134 -0.0028886332 -0.0069192391 -0.0038480698 0.0021014093 -10.760134 0 937400 -10.760134 -10.760134 -0.013037454 0.00090493012 -0.011057672 -0.028959619 -10.760134 0 937500 -10.760134 -10.760134 0.0028258371 0.00292122 0.002317952 0.0032383393 -10.760134 0 937600 -10.760134 -10.760134 -0.0004471244 -0.0009603658 -0.00037649924 -4.5081767e-06 -10.760134 0 937679 -10.760134 -10.760134 -2.226156e-05 -1.7255916e-06 1.3196113e-05 -7.8255202e-05 -10.760134 0 Loop time of 4.35789 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7600701004 -10.7601339528 -10.7601339528 Force two-norm initial, final = 0.047284 3.10262e-07 Force max component initial, final = 0.0283446 2.05459e-07 Final line search alpha, max atom move = 1 2.05459e-07 Iterations, force evaluations = 731 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7314 | 3.7314 | 3.7314 | 0.0 | 85.62 Neigh | 0.025612 | 0.025612 | 0.025612 | 0.0 | 0.59 Comm | 0.16883 | 0.16883 | 0.16883 | 0.0 | 3.87 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 0.03 Other | | 0.4305 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 937679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937679 -10.760704 -10.760704 -0.96267616 10.522934 -10.963551 -2.4474117 -10.760704 0 937700 -10.760718 -10.760718 0.053266468 -0.18644924 0.10313458 0.24311407 -10.760718 0 937800 -10.760719 -10.760719 -0.04695664 -0.1743891 -0.069848691 0.10336787 -10.760719 0 937900 -10.760719 -10.760719 -0.00013139695 0.0014591136 -0.0010152596 -0.00083804493 -10.760719 0 937995 -10.760719 -10.760719 -3.2307725e-05 3.9513229e-05 -5.0525762e-05 -8.5910643e-05 -10.760719 0 Loop time of 1.88188 on 1 procs for 316 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7607035499 -10.7607185531 -10.7607185531 Force two-norm initial, final = 0.0404636 3.08152e-07 Force max component initial, final = 0.02878 2.25523e-07 Final line search alpha, max atom move = 1 2.25523e-07 Iterations, force evaluations = 316 631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6592 | 1.6592 | 1.6592 | 0.0 | 88.17 Neigh | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.06 Comm | 0.068285 | 0.068285 | 0.068285 | 0.0 | 3.63 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.03 Other | | 0.1526 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 937995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937995 -10.75876 -10.75876 2.6376356 10.091497 -10.192494 8.0139039 -10.75876 0 938000 -10.758793 -10.758793 -4.441259 -8.3714746 -0.5788363 -4.3734662 -10.758793 0 938100 -10.758807 -10.758807 -0.057775566 -0.016705116 -0.068166537 -0.088455046 -10.758807 0 938200 -10.758807 -10.758807 0.0037243754 -0.05197176 0.032032733 0.031112153 -10.758807 0 938300 -10.758807 -10.758807 0.026048298 0.034039198 0.019008759 0.025096939 -10.758807 0 938400 -10.758807 -10.758807 -0.0017297234 0.0012140551 -0.005011704 -0.0013915214 -10.758807 0 938500 -10.758807 -10.758807 -0.00034473999 -0.0016014086 0.0008168472 -0.00024965859 -10.758807 0 938600 -10.758807 -10.758807 -0.0013489655 -0.00046344035 -0.0023084085 -0.0012750478 -10.758807 0 938700 -10.758807 -10.758807 -5.019958e-07 -4.5336818e-05 9.2433575e-06 3.4587473e-05 -10.758807 0 938761 -10.758807 -10.758807 -4.1031445e-05 0.00010667562 -0.00025470644 2.4936484e-05 -10.758807 0 Loop time of 4.57591 on 1 procs for 766 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7587600109 -10.7588072549 -10.7588072549 Force two-norm initial, final = 0.04345 8.24173e-07 Force max component initial, final = 0.0267551 6.68833e-07 Final line search alpha, max atom move = 0.5 3.34416e-07 Iterations, force evaluations = 766 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9943 | 3.9943 | 3.9943 | 0.0 | 87.29 Neigh | 0.024669 | 0.024669 | 0.024669 | 0.0 | 0.54 Comm | 0.13757 | 0.13757 | 0.13757 | 0.0 | 3.01 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.001471 | 0.001471 | 0.001471 | 0.0 | 0.03 Other | | 0.4176 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938761 -10.753966 -10.753966 6.7081102 8.8084605 -8.7617953 20.077665 -10.753966 0 938800 -10.754173 -10.754173 0.12400757 0.1431753 0.18189422 0.046953198 -10.754173 0 938900 -10.754188 -10.754188 -0.023915219 -0.020161688 -0.010851514 -0.040732457 -10.754188 0 939000 -10.754188 -10.754188 0.10595815 0.087615434 0.13472836 0.095530642 -10.754188 0 939100 -10.754188 -10.754188 -0.014924852 -0.020449508 -0.017371764 -0.0069532845 -10.754188 0 939200 -10.754188 -10.754188 -0.0011273821 0.0022441358 -0.01407996 0.0084536781 -10.754188 0 939300 -10.754188 -10.754188 0.00015669969 0.00020199303 5.7018242e-05 0.00021108779 -10.754188 0 939400 -10.754188 -10.754188 4.3422772e-07 1.0021529e-06 5.8789416e-07 -2.8736386e-07 -10.754188 0 939470 -10.754188 -10.754188 -4.1447285e-08 1.4680437e-07 9.3489186e-07 -1.2060381e-06 -10.754188 0 Loop time of 4.23105 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7539660033 -10.7541881726 -10.7541881726 Force two-norm initial, final = 0.0632003 4.10465e-09 Force max component initial, final = 0.052708 3.16579e-09 Final line search alpha, max atom move = 1 3.16579e-09 Iterations, force evaluations = 709 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3996 | 3.3996 | 3.3996 | 0.0 | 80.35 Neigh | 0.025832 | 0.025832 | 0.025832 | 0.0 | 0.61 Comm | 0.18066 | 0.18066 | 0.18066 | 0.0 | 4.27 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 0.03 Other | | 0.6233 | | | 14.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 939470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939470 -10.746705 -10.746705 10.294003 6.4886837 -7.1259137 31.519238 -10.746705 0 939500 -10.747185 -10.747185 -1.0094029 0.83760857 0.060863507 -3.9266808 -10.747185 0 939600 -10.747215 -10.747215 0.04019133 0.065968747 0.023375327 0.031229916 -10.747215 0 939700 -10.747215 -10.747215 0.033487357 0.025713779 0.025475868 0.049272423 -10.747215 0 939800 -10.747215 -10.747215 -0.0047704117 -0.0065466443 -0.006116631 -0.0016479599 -10.747215 0 939900 -10.747215 -10.747215 0.0013536985 -0.00089102629 0.0010738437 0.0038782781 -10.747215 0 940000 -10.747215 -10.747215 0.00095503874 -0.00019629695 0.00035916988 0.0027022433 -10.747215 0 940100 -10.747215 -10.747215 0.00026959472 0.00030848586 4.8758071e-05 0.00045154024 -10.747215 0 940191 -10.747215 -10.747215 -2.5154925e-08 -4.7113509e-07 -1.2079155e-06 1.6035858e-06 -10.747215 0 Loop time of 4.2955 on 1 procs for 721 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7467048442 -10.7472147943 -10.7472147943 Force two-norm initial, final = 0.0886127 4.21902e-08 Force max component initial, final = 0.0827626 9.00144e-09 Final line search alpha, max atom move = 0.5 4.50072e-09 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3952 | 3.3952 | 3.3952 | 0.0 | 79.04 Neigh | 0.045045 | 0.045045 | 0.045045 | 0.0 | 1.05 Comm | 0.27048 | 0.27048 | 0.27048 | 0.0 | 6.30 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.021833 | 0.021833 | 0.021833 | 0.0 | 0.51 Other | | 0.5627 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 940191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940191 -10.73786 -10.73786 12.921643 3.8025397 -5.4053683 40.367757 -10.73786 0 940200 -10.73849 -10.73849 8.9297375 -1.8380161 10.06832 18.558908 -10.73849 0 940300 -10.738646 -10.738646 0.37006248 0.1198851 0.60985873 0.3804436 -10.738646 0 940400 -10.738651 -10.738651 0.30647717 0.21428996 0.49226847 0.21287309 -10.738651 0 940500 -10.738653 -10.738653 0.18358782 0.20196444 0.24742441 0.10137461 -10.738653 0 940600 -10.738656 -10.738656 -0.03440296 -0.088872591 -0.031041017 0.016704729 -10.738656 0 940700 -10.738656 -10.738656 0.024918979 0.023916199 -1.4207761e-05 0.050854944 -10.738656 0 940800 -10.738656 -10.738656 0.007802017 0.017559598 0.0069363079 -0.0010898544 -10.738656 0 940900 -10.738656 -10.738656 0.0038404064 0.0029103286 0.0017478352 0.0068630555 -10.738656 0 941000 -10.738656 -10.738656 -0.00027429772 -0.00018841643 -0.00049270693 -0.0001417698 -10.738656 0 941100 -10.738656 -10.738656 6.8883149e-08 -1.8559875e-07 7.9410985e-07 -4.0186165e-07 -10.738656 0 941200 -10.738656 -10.738656 3.1403942e-08 -1.7878989e-07 1.597279e-07 1.1327382e-07 -10.738656 0 941300 -10.738656 -10.738656 -4.9643173e-09 -4.3143098e-09 -3.3452742e-09 -7.2333678e-09 -10.738656 0 941326 -10.738656 -10.738656 -1.0760383e-08 -5.8844893e-09 -9.0637731e-09 -1.7332887e-08 -10.738656 0 Loop time of 6.81595 on 1 procs for 1135 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7378600375 -10.7386561594 -10.7386561594 Force two-norm initial, final = 0.110096 5.47676e-11 Force max component initial, final = 0.106034 4.55215e-11 Final line search alpha, max atom move = 1 4.55215e-11 Iterations, force evaluations = 1135 2267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8307 | 5.8307 | 5.8307 | 0.0 | 85.54 Neigh | 0.071838 | 0.071838 | 0.071838 | 0.0 | 1.05 Comm | 0.2616 | 0.2616 | 0.2616 | 0.0 | 3.84 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.01 Modify | 0.0022194 | 0.0022194 | 0.0022194 | 0.0 | 0.03 Other | | 0.6492 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 941326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941326 -10.728403 -10.728403 14.611491 1.5855214 -3.4364639 45.685415 -10.728403 0 941400 -10.729381 -10.729381 -0.93150806 -0.91066283 -0.71737665 -1.1664847 -10.729381 0 941500 -10.729388 -10.729388 -0.035421223 -0.036909871 -0.054520984 -0.014832813 -10.729388 0 941600 -10.729388 -10.729388 -0.010164821 -0.017677225 -0.0088780947 -0.0039391442 -10.729388 0 941700 -10.729388 -10.729388 0.0050022513 0.0012121008 0.0098816391 0.0039130139 -10.729388 0 941800 -10.729388 -10.729388 6.6750318e-05 0.00011276205 -1.8739991e-05 0.00010622889 -10.729388 0 941900 -10.729388 -10.729388 -1.2646273e-07 -7.1785183e-07 -5.3794714e-07 8.7641078e-07 -10.729388 0 942000 -10.729388 -10.729388 1.9338405e-07 -1.317462e-07 2.5683412e-06 -1.8564429e-06 -10.729388 0 942032 -10.729388 -10.729388 4.6460323e-10 1.2882304e-09 -6.446818e-11 1.700475e-10 -10.729388 0 Loop time of 4.26543 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7284026694 -10.7293880558 -10.7293880558 Force two-norm initial, final = 0.123402 1.9537e-10 Force max component initial, final = 0.120056 3.88011e-11 Final line search alpha, max atom move = 0.5 1.94006e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4147 | 3.4147 | 3.4147 | 0.0 | 80.06 Neigh | 0.033174 | 0.033174 | 0.033174 | 0.0 | 0.78 Comm | 0.19745 | 0.19745 | 0.19745 | 0.0 | 4.63 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0013783 | 0.0013783 | 0.0013783 | 0.0 | 0.03 Other | | 0.6184 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 942032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942032 -10.719119 -10.719119 14.923526 -0.35383587 -2.1232716 47.247686 -10.719119 0 942100 -10.720101 -10.720101 1.4755936 1.6606838 0.92825817 1.8378388 -10.720101 0 942200 -10.720149 -10.720149 0.022057335 -0.16972851 0.13837209 0.09752842 -10.720149 0 942300 -10.72015 -10.72015 -0.12079528 -0.069297904 -0.15650407 -0.13658385 -10.72015 0 942400 -10.72015 -10.72015 0.0064845751 0.0038818732 0.0094502738 0.0061215784 -10.72015 0 942500 -10.72015 -10.72015 0.0066792588 0.0096618773 0.0038059743 0.0065699247 -10.72015 0 942600 -10.72015 -10.72015 0.0016425682 0.00097605216 0.0019724124 0.0019792402 -10.72015 0 942700 -10.72015 -10.72015 0.0002227767 0.00017761187 0.00013292363 0.00035779459 -10.72015 0 942743 -10.72015 -10.72015 6.832102e-08 -1.9942866e-06 1.0496413e-05 -8.2971631e-06 -10.72015 0 Loop time of 4.29275 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7191192921 -10.7201497785 -10.7201497785 Force two-norm initial, final = 0.1273 8.46306e-08 Force max component initial, final = 0.124228 2.76128e-08 Final line search alpha, max atom move = 0.5 1.38064e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5202 | 3.5202 | 3.5202 | 0.0 | 82.00 Neigh | 0.072085 | 0.072085 | 0.072085 | 0.0 | 1.68 Comm | 0.099893 | 0.099893 | 0.099893 | 0.0 | 2.33 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 0.03 Other | | 0.5989 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 942743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942743 -10.710498 -10.710498 14.338317 -1.6798067 -1.1919947 45.886754 -10.710498 0 942800 -10.71143 -10.71143 0.27154197 0.29955664 0.31211136 0.20295791 -10.71143 0 942900 -10.711458 -10.711458 0.11424284 0.012265492 0.05922881 0.27123423 -10.711458 0 943000 -10.711458 -10.711458 -0.075134717 -0.15768011 0.18388028 -0.25160432 -10.711458 0 943100 -10.711458 -10.711458 -0.00066644871 -0.0083176058 0.016395013 -0.010076753 -10.711458 0 943200 -10.711458 -10.711458 -0.013942002 -0.0039743453 -0.013277301 -0.024574358 -10.711458 0 943300 -10.711458 -10.711458 -0.012564849 0.00065974924 -0.010808548 -0.027545749 -10.711458 0 943400 -10.711458 -10.711458 -0.0040685029 0.0022031519 -0.0029749907 -0.01143367 -10.711458 0 943449 -10.711458 -10.711458 0.00020841107 0.0013715936 -0.0011343376 0.00038797716 -10.711458 0 Loop time of 4.27262 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7104981716 -10.7114582311 -10.7114582311 Force two-norm initial, final = 0.123606 5.02615e-06 Force max component initial, final = 0.120719 3.61097e-06 Final line search alpha, max atom move = 1 3.61097e-06 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6283 | 3.6283 | 3.6283 | 0.0 | 84.92 Neigh | 0.11581 | 0.11581 | 0.11581 | 0.0 | 2.71 Comm | 0.21802 | 0.21802 | 0.21802 | 0.0 | 5.10 Output | 0.020678 | 0.020678 | 0.020678 | 0.0 | 0.48 Modify | 0.0013673 | 0.0013673 | 0.0013673 | 0.0 | 0.03 Other | | 0.2884 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 943449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943449 -10.702793 -10.702793 13.070664 -2.6833258 -0.58020747 42.475526 -10.702793 0 943500 -10.703582 -10.703582 0.8947468 1.0770517 -0.70520962 2.3123984 -10.703582 0 943600 -10.703613 -10.703613 -0.15915057 -0.54122412 -0.014363255 0.078135659 -10.703613 0 943700 -10.703614 -10.703614 -0.0066126329 -0.010770321 -0.012577671 0.0035100929 -10.703614 0 943800 -10.703614 -10.703614 0.0026224439 0.0048127378 0.00031355831 0.0027410357 -10.703614 0 943900 -10.703614 -10.703614 -0.00023386945 -0.00014337768 -0.00033619079 -0.00022203986 -10.703614 0 944000 -10.703614 -10.703614 5.702007e-06 1.4986425e-06 -4.7780713e-06 2.038545e-05 -10.703614 0 944022 -10.703614 -10.703614 -4.1050839e-06 -1.8871988e-06 -4.4356878e-06 -5.992365e-06 -10.703614 0 Loop time of 3.58886 on 1 procs for 573 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7027926593 -10.7036137502 -10.7036137502 Force two-norm initial, final = 0.114521 2.02658e-08 Force max component initial, final = 0.11181 1.57735e-08 Final line search alpha, max atom move = 1 1.57735e-08 Iterations, force evaluations = 573 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.113 | 3.113 | 3.113 | 0.0 | 86.74 Neigh | 0.075311 | 0.075311 | 0.075311 | 0.0 | 2.10 Comm | 0.13641 | 0.13641 | 0.13641 | 0.0 | 3.80 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.03 Other | | 0.2628 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 944022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944022 -10.704503 -10.704503 -1.3792638 -0.27695092 0.63586691 -4.4967075 -10.704503 0 944100 -10.704514 -10.704514 0.029097826 0.037558448 0.019637405 0.030097626 -10.704514 0 944200 -10.704514 -10.704514 -0.0031564403 -0.0040177552 -0.0015721536 -0.0038794122 -10.704514 0 944300 -10.704514 -10.704514 0.0013158219 0.0012498953 0.00072732219 0.0019702483 -10.704514 0 944377 -10.704514 -10.704514 -1.5509022e-07 -8.5313513e-07 3.3062065e-06 -2.918342e-06 -10.704514 0 Loop time of 2.23637 on 1 procs for 355 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7045034371 -10.7045138877 -10.7045138877 Force two-norm initial, final = 0.0122384 3.94919e-07 Force max component initial, final = 0.0118436 7.07421e-08 Final line search alpha, max atom move = 0.5 3.5371e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7689 | 1.7689 | 1.7689 | 0.0 | 79.10 Neigh | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.05 Comm | 0.15536 | 0.15536 | 0.15536 | 0.0 | 6.95 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.021161 | 0.021161 | 0.021161 | 0.0 | 0.95 Other | | 0.2897 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 944377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944377 -10.697029 -10.697029 11.604006 -3.1639299 -0.054007107 38.029956 -10.697029 0 944400 -10.697618 -10.697618 -0.25228741 1.2399601 -0.94601957 -1.0508028 -10.697618 0 944500 -10.697663 -10.697663 -0.56815535 -1.174696 0.36293926 -0.89270934 -10.697663 0 944600 -10.697677 -10.697677 -0.22184349 -0.58386632 0.40974172 -0.49140585 -10.697677 0 944700 -10.69768 -10.69768 0.18231282 -0.020581388 0.43129599 0.13622385 -10.69768 0 944800 -10.697682 -10.697682 0.052352317 0.034349308 0.0725685 0.050139144 -10.697682 0 944900 -10.697682 -10.697682 0.018995739 0.0046438024 0.041329467 0.011013949 -10.697682 0 945000 -10.697682 -10.697682 -0.001628261 -0.0058794463 0.0059208563 -0.004926193 -10.697682 0 945087 -10.697682 -10.697682 2.2601873e-05 -0.0011830788 0.00076848514 0.0004823993 -10.697682 0 Loop time of 4.54184 on 1 procs for 710 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6970287945 -10.6976820719 -10.6976820719 Force two-norm initial, final = 0.10263 4.8729e-06 Force max component initial, final = 0.100158 3.11772e-06 Final line search alpha, max atom move = 1 3.11772e-06 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9517 | 3.9517 | 3.9517 | 0.0 | 87.01 Neigh | 0.048365 | 0.048365 | 0.048365 | 0.0 | 1.06 Comm | 0.10535 | 0.10535 | 0.10535 | 0.0 | 2.32 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.021678 | 0.021678 | 0.021678 | 0.0 | 0.48 Other | | 0.4144 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945087 -10.691394 -10.691394 10.165806 -2.66245 0.13980608 33.020063 -10.691394 0 945100 -10.691789 -10.691789 -3.5520103 -4.2287276 -4.1530285 -2.2742749 -10.691789 0 945200 -10.691894 -10.691894 -0.0013584006 -0.010177466 -0.027511511 0.033613775 -10.691894 0 945300 -10.691894 -10.691894 -0.0058359098 -0.044028278 -0.037984346 0.064504895 -10.691894 0 945400 -10.691894 -10.691894 -0.00079982296 -0.00906935 -0.0022750673 0.0089449484 -10.691894 0 945500 -10.691894 -10.691894 6.1006361e-05 0.0001126425 9.1827654e-05 -2.1451069e-05 -10.691894 0 945600 -10.691894 -10.691894 -1.8621826e-05 -1.5100596e-05 1.6028811e-05 -5.6793694e-05 -10.691894 0 945616 -10.691894 -10.691894 -3.429607e-05 -5.2438214e-05 -0.00011278681 6.2336811e-05 -10.691894 0 Loop time of 3.47227 on 1 procs for 529 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6913941989 -10.6918944197 -10.6918944197 Force two-norm initial, final = 0.089091 3.70835e-07 Force max component initial, final = 0.0870086 2.9732e-07 Final line search alpha, max atom move = 1 2.9732e-07 Iterations, force evaluations = 529 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6974 | 2.6974 | 2.6974 | 0.0 | 77.68 Neigh | 0.13363 | 0.13363 | 0.13363 | 0.0 | 3.85 Comm | 0.17117 | 0.17117 | 0.17117 | 0.0 | 4.93 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.03 Other | | 0.4688 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 22 Dangerous builds = 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 : 945616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945616 -10.686793 -10.686793 8.0498753 -2.8203534 0.18389179 26.786087 -10.686793 0 945700 -10.687121 -10.687121 -0.066848004 0.44136403 0.004474514 -0.64638255 -10.687121 0 945800 -10.687133 -10.687133 -0.053658491 -0.062476179 -0.16559311 0.067093815 -10.687133 0 945900 -10.687137 -10.687137 0.0044350414 -0.016884196 0.012870335 0.017318984 -10.687137 0 946000 -10.687137 -10.687137 -0.011698265 0.0029519961 -0.0013326332 -0.036714157 -10.687137 0 946100 -10.687137 -10.687137 -0.0014575147 -0.0016503497 -0.0017280587 -0.00099413566 -10.687137 0 946200 -10.687137 -10.687137 -0.00057666496 -0.0010638468 -0.00012318885 -0.00054295926 -10.687137 0 946211 -10.687137 -10.687137 0.0008507762 0.0008425517 0.00038735952 0.0013224174 -10.687137 0 Loop time of 3.85956 on 1 procs for 595 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6867933776 -10.6871372915 -10.6871372915 Force two-norm initial, final = 0.0724929 4.48634e-06 Force max component initial, final = 0.0706156 3.48628e-06 Final line search alpha, max atom move = 1 3.48628e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2016 | 3.2016 | 3.2016 | 0.0 | 82.95 Neigh | 0.051403 | 0.051403 | 0.051403 | 0.0 | 1.33 Comm | 0.10016 | 0.10016 | 0.10016 | 0.0 | 2.60 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.03 Other | | 0.505 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 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 : 946211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946211 -10.683141 -10.683141 6.3829225 -2.4334889 0.21034955 21.371907 -10.683141 0 946300 -10.683364 -10.683364 -0.50114838 -0.3934026 -1.1716947 0.061652172 -10.683364 0 946400 -10.683364 -10.683364 0.010225871 -0.010995376 0.015943758 0.025729232 -10.683364 0 946500 -10.683364 -10.683364 0.004493514 -0.010994016 -0.0031693098 0.027643868 -10.683364 0 946600 -10.683364 -10.683364 -0.0001806143 -0.00073314762 -0.0006184431 0.00080974783 -10.683364 0 946700 -10.683364 -10.683364 -2.2940683e-06 -0.00053116735 9.3626913e-05 0.00043065824 -10.683364 0 946800 -10.683364 -10.683364 -5.5012243e-06 8.5611306e-06 -1.1069505e-05 -1.3995298e-05 -10.683364 0 946900 -10.683364 -10.683364 -1.2566797e-09 -8.1606014e-08 -9.0976106e-08 1.6881208e-07 -10.683364 0 947000 -10.683364 -10.683364 6.1019516e-08 3.0163662e-08 -2.2921837e-09 1.5518707e-07 -10.683364 0 947100 -10.683364 -10.683364 -1.3776794e-09 -1.1614854e-09 -1.1784752e-09 -1.7930777e-09 -10.683364 0 947199 -10.683364 -10.683364 -9.7376914e-10 -1.9755326e-09 -1.0556784e-09 1.099036e-10 -10.683364 0 Loop time of 5.89332 on 1 procs for 988 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6831407543 -10.6833644533 -10.6833644533 Force two-norm initial, final = 0.0579039 5.94791e-12 Force max component initial, final = 0.0563647 5.212e-12 Final line search alpha, max atom move = 1 5.212e-12 Iterations, force evaluations = 988 1973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0945 | 5.0945 | 5.0945 | 0.0 | 86.44 Neigh | 0.0042493 | 0.0042493 | 0.0042493 | 0.0 | 0.07 Comm | 0.2149 | 0.2149 | 0.2149 | 0.0 | 3.65 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.01 Modify | 0.022308 | 0.022308 | 0.022308 | 0.0 | 0.38 Other | | 0.5571 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 947199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947199 -10.680386 -10.680386 4.7805126 -1.950651 0.1991972 16.092992 -10.680386 0 947200 -10.680392 -10.680392 -2.9632379 -3.8182208 -3.1365945 -1.9348984 -10.680392 0 947300 -10.680513 -10.680513 0.020681429 0.10654779 0.088948797 -0.1334523 -10.680513 0 947400 -10.680513 -10.680513 0.015580803 -0.012475443 0.022317041 0.036900812 -10.680513 0 947500 -10.680513 -10.680513 0.0019829064 0.0026531265 0.0015256605 0.0017699321 -10.680513 0 947600 -10.680513 -10.680513 0.000613515 0.00063615105 0.0014306421 -0.00022624811 -10.680513 0 947700 -10.680513 -10.680513 -6.9118241e-06 -9.5588901e-06 -1.0740773e-05 -4.3580938e-07 -10.680513 0 947800 -10.680513 -10.680513 9.6190945e-06 3.2449982e-06 9.8659042e-06 1.5746381e-05 -10.680513 0 947825 -10.680513 -10.680513 1.5726006e-08 -2.5586098e-08 -4.3332607e-09 7.7097375e-08 -10.680513 0 Loop time of 3.76563 on 1 procs for 626 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6803858411 -10.6805134484 -10.6805134484 Force two-norm initial, final = 0.0436505 2.82951e-10 Force max component initial, final = 0.0424564 2.03399e-10 Final line search alpha, max atom move = 1 2.03399e-10 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2725 | 3.2725 | 3.2725 | 0.0 | 86.91 Neigh | 0.0053914 | 0.0053914 | 0.0053914 | 0.0 | 0.14 Comm | 0.063382 | 0.063382 | 0.063382 | 0.0 | 1.68 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 0.03 Other | | 0.4228 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 947825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947825 -10.678481 -10.678481 3.541356 -1.0467634 0.23285644 11.437975 -10.678481 0 947900 -10.678545 -10.678545 0.0040703785 -0.0088157481 0.026868903 -0.0058420196 -10.678545 0 948000 -10.678546 -10.678546 -0.0018419355 -0.015557247 -0.092409001 0.10244044 -10.678546 0 948100 -10.678546 -10.678546 0.017543976 0.015635451 0.02651403 0.010482446 -10.678546 0 948200 -10.678546 -10.678546 -0.00058471766 0.0029623706 -0.001003761 -0.0037127625 -10.678546 0 948300 -10.678546 -10.678546 -0.00057446006 -0.00092766634 -0.00028489241 -0.00051082142 -10.678546 0 948388 -10.678546 -10.678546 -4.3478246e-05 9.9622723e-05 -6.6584329e-05 -0.00016347313 -10.678546 0 Loop time of 3.36845 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 = -10.678481172 -10.6785456303 -10.6785456303 Force two-norm initial, final = 0.0309191 5.4473e-07 Force max component initial, final = 0.030183 4.31385e-07 Final line search alpha, max atom move = 1 4.31385e-07 Iterations, force evaluations = 563 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8698 | 2.8698 | 2.8698 | 0.0 | 85.20 Neigh | 0.045037 | 0.045037 | 0.045037 | 0.0 | 1.34 Comm | 0.17518 | 0.17518 | 0.17518 | 0.0 | 5.20 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.03 Other | | 0.2772 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 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 : 948388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948388 -10.677411 -10.677411 2.0395762 -0.52449359 0.17196109 6.4712612 -10.677411 0 948400 -10.677428 -10.677428 0.191514 -0.30280788 0.62544092 0.25190896 -10.677428 0 948500 -10.677432 -10.677432 0.10154882 0.098636981 0.069143011 0.13686647 -10.677432 0 948600 -10.677432 -10.677432 0.0058469641 0.036612967 0.003658341 -0.022730416 -10.677432 0 948700 -10.677432 -10.677432 0.00027134037 -0.00080860874 0.0016655427 -4.2912848e-05 -10.677432 0 948716 -10.677432 -10.677432 0.00026531038 0.00027819727 0.0003958623 0.00012187157 -10.677432 0 Loop time of 1.95819 on 1 procs for 328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6774107469 -10.6774324007 -10.6774324007 Force two-norm initial, final = 0.0174924 1.61844e-06 Force max component initial, final = 0.0170798 1.04491e-06 Final line search alpha, max atom move = 1 1.04491e-06 Iterations, force evaluations = 328 655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.509 | 1.509 | 1.509 | 0.0 | 77.06 Neigh | 0.022561 | 0.022561 | 0.022561 | 0.0 | 1.15 Comm | 0.089084 | 0.089084 | 0.089084 | 0.0 | 4.55 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.03 Other | | 0.3368 | | | 17.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 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 : 948716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948716 -10.677148 -10.677148 0.38689702 -0.36348288 -0.012260501 1.5364344 -10.677148 0 948800 -10.67715 -10.67715 -0.0052330445 -0.029939033 -0.12550281 0.1397427 -10.67715 0 948900 -10.67715 -10.67715 -0.0033732458 0.020747551 -0.017678902 -0.013188386 -10.67715 0 949000 -10.67715 -10.67715 -0.0018935548 -0.00099595222 -0.0013099257 -0.0033747865 -10.67715 0 949100 -10.67715 -10.67715 0.00022423491 0.0014843247 -0.00091291938 0.00010129942 -10.67715 0 949136 -10.67715 -10.67715 0.00011521992 0.00017424055 5.6139367e-05 0.00011527984 -10.67715 0 Loop time of 2.49933 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 = -10.6771477066 -10.6771497098 -10.6771497098 Force two-norm initial, final = 0.00429808 5.94601e-07 Force max component initial, final = 0.00405558 4.59939e-07 Final line search alpha, max atom move = 1 4.59939e-07 Iterations, force evaluations = 420 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2225 | 2.2225 | 2.2225 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03504 | 0.03504 | 0.03504 | 0.0 | 1.40 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.03 Other | | 0.2409 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949136 -10.677703 -10.677703 -0.85057669 0.48851699 0.022216802 -3.0624639 -10.677703 0 949200 -10.677709 -10.677709 -0.010268329 0.035511961 -0.1290294 0.062712452 -10.677709 0 949300 -10.677709 -10.677709 0.010768025 0.12305599 -0.02564709 -0.065104827 -10.677709 0 949400 -10.677709 -10.677709 -0.0099368405 -0.013023515 -0.018619671 0.0018326644 -10.677709 0 949500 -10.677709 -10.677709 -3.1018346e-05 0.00028642065 -0.00028798818 -9.1487507e-05 -10.677709 0 949600 -10.677709 -10.677709 -0.0022440735 -0.0030203933 -0.0012972922 -0.0024145349 -10.677709 0 949700 -10.677709 -10.677709 6.4829186e-06 5.0056884e-06 5.7857175e-06 8.6573498e-06 -10.677709 0 949800 -10.677709 -10.677709 -8.7038128e-07 2.0202543e-06 -5.3686676e-08 -4.5777115e-06 -10.677709 0 949841 -10.677709 -10.677709 -2.4756775e-07 -1.6442116e-07 -4.6073116e-07 -1.1755093e-07 -10.677709 0 Loop time of 4.18331 on 1 procs for 705 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6777032537 -10.6777090042 -10.6777090042 Force two-norm initial, final = 0.00837295 1.47396e-09 Force max component initial, final = 0.00808388 1.21612e-09 Final line search alpha, max atom move = 0.5 6.08062e-10 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4194 | 3.4194 | 3.4194 | 0.0 | 81.74 Neigh | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.03 Comm | 0.16338 | 0.16338 | 0.16338 | 0.0 | 3.91 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.017705 | 0.017705 | 0.017705 | 0.0 | 0.42 Other | | 0.5815 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 Neighbor list builds = 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 : 949841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949841 -10.679068 -10.679068 -2.4390012 0.62061692 -0.156919 -7.7807016 -10.679068 0 949900 -10.679099 -10.679099 -0.054738365 0.17975102 -0.10799044 -0.23597567 -10.679099 0 950000 -10.6791 -10.6791 -0.0088856696 -0.006475367 -0.10087444 0.080692796 -10.6791 0 950100 -10.6791 -10.6791 -0.052100632 -0.022514793 -0.011260796 -0.12252631 -10.6791 0 950200 -10.6791 -10.6791 -0.0251121 -0.030469092 -0.023992381 -0.020874826 -10.6791 0 950300 -10.6791 -10.6791 -0.00074424783 0.001667752 0.0014813666 -0.0053818621 -10.6791 0 950400 -10.6791 -10.6791 -0.0014708058 -0.0013397073 -0.0015997652 -0.0014729448 -10.6791 0 950444 -10.6791 -10.6791 -0.00043879843 -0.0011394148 -0.0011723845 0.00099540392 -10.6791 0 Loop time of 3.61081 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6790681886 -10.6791004914 -10.6791004914 Force two-norm initial, final = 0.0210193 5.17116e-06 Force max component initial, final = 0.0205375 3.09419e-06 Final line search alpha, max atom move = 1 3.09419e-06 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8723 | 2.8723 | 2.8723 | 0.0 | 79.55 Neigh | 0.021511 | 0.021511 | 0.021511 | 0.0 | 0.60 Comm | 0.21728 | 0.21728 | 0.21728 | 0.0 | 6.02 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.03 Other | | 0.4983 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950444 -10.681277 -10.681277 -3.8251254 1.0628511 -0.21451825 -12.323709 -10.681277 0 950500 -10.681356 -10.681356 0.055157577 0.15984484 0.072694623 -0.067066735 -10.681356 0 950600 -10.681357 -10.681357 -0.00057372065 0.037139063 0.047149238 -0.086009463 -10.681357 0 950700 -10.681357 -10.681357 0.0023542457 0.027909608 -0.023414206 0.0025673347 -10.681357 0 950800 -10.681357 -10.681357 0.0017432342 0.00093221231 0.0014558886 0.0028416017 -10.681357 0 950900 -10.681357 -10.681357 0.00020052136 7.2561812e-05 -0.00054849412 0.0010774964 -10.681357 0 950978 -10.681357 -10.681357 -0.00016512365 -0.00023024462 -0.0001487112 -0.00011641513 -10.681357 0 Loop time of 3.22493 on 1 procs for 534 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6812766649 -10.6813572976 -10.6813572976 Force two-norm initial, final = 0.0332945 8.74988e-07 Force max component initial, final = 0.0325246 6.07526e-07 Final line search alpha, max atom move = 1 6.07526e-07 Iterations, force evaluations = 534 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6938 | 2.6938 | 2.6938 | 0.0 | 83.53 Neigh | 0.041146 | 0.041146 | 0.041146 | 0.0 | 1.28 Comm | 0.1374 | 0.1374 | 0.1374 | 0.0 | 4.26 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.03 Other | | 0.3513 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 950978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950978 -10.684357 -10.684357 -4.8882849 1.7224968 -0.029445754 -16.357906 -10.684357 0 951000 -10.684484 -10.684484 -0.38107134 1.1858173 -1.9005586 -0.42847267 -10.684484 0 951100 -10.684503 -10.684503 -0.020812855 0.075431394 -0.20122052 0.06335056 -10.684503 0 951200 -10.684504 -10.684504 0.015727121 0.00017878458 -0.0030567044 0.050059282 -10.684504 0 951300 -10.684504 -10.684504 -0.011898804 -0.027978696 -0.010089752 0.0023720361 -10.684504 0 951400 -10.684504 -10.684504 5.7266735e-05 -0.00027678961 4.0684684e-05 0.00040790513 -10.684504 0 951474 -10.684504 -10.684504 2.0403146e-06 1.7148322e-05 -7.9434696e-06 -3.0839086e-06 -10.684504 0 Loop time of 3.01397 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6843569776 -10.6845041428 -10.6845041428 Force two-norm initial, final = 0.0442884 1.01277e-07 Force max component initial, final = 0.0431627 4.52346e-08 Final line search alpha, max atom move = 1 4.52346e-08 Iterations, force evaluations = 496 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5625 | 2.5625 | 2.5625 | 0.0 | 85.02 Neigh | 0.0065184 | 0.0065184 | 0.0065184 | 0.0 | 0.22 Comm | 0.091611 | 0.091611 | 0.091611 | 0.0 | 3.04 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.00 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.03 Other | | 0.3523 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 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 : 951474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951474 -10.688348 -10.688348 -6.0423817 2.1458967 0.1069364 -20.379978 -10.688348 0 951500 -10.688561 -10.688561 -0.36910907 -0.52766411 0.23528267 -0.81494578 -10.688561 0 951600 -10.688581 -10.688581 0.080110755 0.40992736 -0.58556537 0.41597028 -10.688581 0 951700 -10.688585 -10.688585 -0.003269668 -0.093385592 -0.088798109 0.1723747 -10.688585 0 951800 -10.688586 -10.688586 -0.043840029 -0.12210595 -0.017611273 0.008197132 -10.688586 0 951863 -10.688586 -10.688586 1.0824681e-05 9.0088082e-06 5.8718135e-05 -3.5252901e-05 -10.688586 0 Loop time of 2.38477 on 1 procs for 389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6883478391 -10.68858551 -10.68858551 Force two-norm initial, final = 0.0551988 5.52541e-07 Force max component initial, final = 0.0537605 1.60514e-07 Final line search alpha, max atom move = 1 1.60514e-07 Iterations, force evaluations = 389 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.017 | 2.017 | 2.017 | 0.0 | 84.58 Neigh | 0.073181 | 0.073181 | 0.073181 | 0.0 | 3.07 Comm | 0.076104 | 0.076104 | 0.076104 | 0.0 | 3.19 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.021202 | 0.021202 | 0.021202 | 0.0 | 0.89 Other | | 0.1972 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951863 -10.693296 -10.693296 -7.7843926 2.2152092 -0.12043627 -25.447951 -10.693296 0 951900 -10.693628 -10.693628 0.35183022 0.61096183 0.534246 -0.08971716 -10.693628 0 952000 -10.693647 -10.693647 0.18384907 -0.11487691 -0.79997001 1.4663941 -10.693647 0 952100 -10.693651 -10.693651 -0.39540746 -0.29998672 -0.62485426 -0.2613814 -10.693651 0 952200 -10.693652 -10.693652 -0.17560865 0.056884404 -0.36659214 -0.2171182 -10.693652 0 952300 -10.693653 -10.693653 -0.034156474 -0.045697226 -0.026463272 -0.030308925 -10.693653 0 952400 -10.693653 -10.693653 0.0015269634 -0.0089754181 0.013952247 -0.00039593847 -10.693653 0 952500 -10.693653 -10.693653 0.009320628 0.013329399 0.017861947 -0.0032294617 -10.693653 0 952600 -10.693653 -10.693653 0.00035301752 0.0002294976 0.00047992852 0.00034962643 -10.693653 0 952646 -10.693653 -10.693653 0.00010495795 0.00026904128 2.5980377e-06 4.3234531e-05 -10.693653 0 Loop time of 4.73844 on 1 procs for 783 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6932955287 -10.6936532359 -10.6936532359 Force two-norm initial, final = 0.0687304 8.8535e-07 Force max component initial, final = 0.0671063 7.09125e-07 Final line search alpha, max atom move = 1 7.09125e-07 Iterations, force evaluations = 783 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0548 | 4.0548 | 4.0548 | 0.0 | 85.57 Neigh | 0.073975 | 0.073975 | 0.073975 | 0.0 | 1.56 Comm | 0.16362 | 0.16362 | 0.16362 | 0.0 | 3.45 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.017755 | 0.017755 | 0.017755 | 0.0 | 0.37 Other | | 0.428 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 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 : 952646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952646 -10.699261 -10.699261 -9.0011003 2.5683495 -0.036699119 -29.534951 -10.699261 0 952700 -10.699725 -10.699725 -2.3288135 -2.1226142 -3.7686357 -1.0951907 -10.699725 0 952800 -10.699744 -10.699744 0.08990017 0.49920293 -0.062886259 -0.16661616 -10.699744 0 952900 -10.699745 -10.699745 0.17838147 0.23086254 0.61190789 -0.30762602 -10.699745 0 953000 -10.699746 -10.699746 -0.054598978 -0.076527685 -0.054629969 -0.032639281 -10.699746 0 953100 -10.699747 -10.699747 -0.0071817725 0.012384652 -0.028046068 -0.0058839013 -10.699747 0 953200 -10.699747 -10.699747 0.0013769604 0.0022187141 -0.0014613515 0.0033735187 -10.699747 0 953300 -10.699747 -10.699747 8.9681621e-05 -0.00066343862 0.00063871872 0.00029376475 -10.699747 0 953358 -10.699747 -10.699747 -1.3628597e-05 -1.2698103e-05 -1.4765845e-05 -1.3421844e-05 -10.699747 0 Loop time of 4.34113 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6992607124 -10.6997470309 -10.6997470309 Force two-norm initial, final = 0.0797604 2.80545e-07 Force max component initial, final = 0.0778506 6.19352e-08 Final line search alpha, max atom move = 0.5 3.09676e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6756 | 3.6756 | 3.6756 | 0.0 | 84.67 Neigh | 0.071028 | 0.071028 | 0.071028 | 0.0 | 1.64 Comm | 0.20172 | 0.20172 | 0.20172 | 0.0 | 4.65 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.03 Other | | 0.3912 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 26 Dangerous builds = 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 : 953358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953358 -10.70623 -10.70623 -10.214872 2.4584862 0.11776907 -33.220873 -10.70623 0 953400 -10.706801 -10.706801 0.67801106 0.26545955 0.092257149 1.6763165 -10.706801 0 953500 -10.706845 -10.706845 0.16046215 -0.11915227 -0.26264458 0.86318331 -10.706845 0 953600 -10.706852 -10.706852 0.43354998 0.82869751 0.56918063 -0.097228205 -10.706852 0 953700 -10.706854 -10.706854 -0.23813862 -0.49351419 -0.19043195 -0.030469725 -10.706854 0 953800 -10.706854 -10.706854 -0.004171324 -0.007880098 -0.014087897 0.0094540228 -10.706854 0 953900 -10.706854 -10.706854 0.0084160835 0.022476219 0.0089137631 -0.0061417313 -10.706854 0 954000 -10.706854 -10.706854 0.0046275588 0.0040204894 0.0042444564 0.0056177305 -10.706854 0 954100 -10.706854 -10.706854 0.0066368151 0.0068923181 0.0086885956 0.0043295316 -10.706854 0 954200 -10.706854 -10.706854 -0.0019753195 -0.0011442228 -0.0017126487 -0.0030690871 -10.706854 0 954300 -10.706854 -10.706854 0.001058257 0.00056051993 0.00059208839 0.0020221628 -10.706854 0 954400 -10.706854 -10.706854 -9.6464897e-06 -6.6295961e-06 -8.5367491e-07 -2.1456198e-05 -10.706854 0 954415 -10.706854 -10.706854 -5.9446196e-09 -2.5677771e-07 2.8238072e-07 -4.3436875e-08 -10.706854 0 Loop time of 6.42371 on 1 procs for 1057 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7062299721 -10.7068544934 -10.7068544934 Force two-norm initial, final = 0.0896269 2.00206e-08 Force max component initial, final = 0.0875246 3.79602e-09 Final line search alpha, max atom move = 0.5 1.89801e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5234 | 5.5234 | 5.5234 | 0.0 | 85.99 Neigh | 0.075821 | 0.075821 | 0.075821 | 0.0 | 1.18 Comm | 0.30777 | 0.30777 | 0.30777 | 0.0 | 4.79 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.01 Modify | 0.0020685 | 0.0020685 | 0.0020685 | 0.0 | 0.03 Other | | 0.5142 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954415 -10.714131 -10.714131 -11.535472 1.7375271 0.30182205 -36.645766 -10.714131 0 954500 -10.714887 -10.714887 -1.6622996 -3.0007223 -1.5862451 -0.39993128 -10.714887 0 954600 -10.714896 -10.714896 -0.10646607 -0.12252551 -0.057465782 -0.13940693 -10.714896 0 954700 -10.714896 -10.714896 -0.0044819386 -0.0029439043 -0.037041066 0.026539155 -10.714896 0 954800 -10.714896 -10.714896 0.0083396686 0.030630167 0.036345649 -0.04195681 -10.714896 0 954900 -10.714896 -10.714896 -0.00033032944 -0.0004817005 -0.00031752407 -0.00019176376 -10.714896 0 955000 -10.714896 -10.714896 7.8094374e-06 8.883978e-06 -9.855771e-06 2.4400105e-05 -10.714896 0 955100 -10.714896 -10.714896 -2.3979305e-08 1.0937187e-06 4.1615885e-09 -1.1698182e-06 -10.714896 0 955200 -10.714896 -10.714896 -1.9368455e-07 -2.756335e-07 -2.9327142e-07 -1.2148734e-08 -10.714896 0 955300 -10.714896 -10.714896 -2.5123772e-09 -5.5074949e-09 -4.4521875e-09 2.4225508e-09 -10.714896 0 955400 -10.714896 -10.714896 -1.0355184e-10 -2.5030099e-10 -1.8420804e-10 1.2385351e-10 -10.714896 0 955454 -10.714896 -10.714896 5.3833237e-11 3.2062257e-11 6.5957967e-11 6.3479486e-11 -10.714896 0 Loop time of 6.28396 on 1 procs for 1039 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7141306064 -10.7148957725 -10.7148957725 Force two-norm initial, final = 0.0986893 2.93026e-13 Force max component initial, final = 0.0964971 1.73596e-13 Final line search alpha, max atom move = 1 1.73596e-13 Iterations, force evaluations = 1039 2073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4125 | 5.4125 | 5.4125 | 0.0 | 86.13 Neigh | 0.05464 | 0.05464 | 0.05464 | 0.0 | 0.87 Comm | 0.25794 | 0.25794 | 0.25794 | 0.0 | 4.10 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.01 Modify | 0.0019853 | 0.0019853 | 0.0019853 | 0.0 | 0.03 Other | | 0.5565 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 955454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955454 -10.722807 -10.722807 -12.045753 1.097214 0.98742655 -38.2219 -10.722807 0 955500 -10.723583 -10.723583 2.3526039 4.1471657 3.0649635 -0.15431748 -10.723583 0 955600 -10.723653 -10.723653 -0.95373731 -0.99031735 -0.22037223 -1.6505224 -10.723653 0 955700 -10.723655 -10.723655 -0.078848799 -0.1000589 -0.0056592686 -0.13082823 -10.723655 0 955800 -10.723655 -10.723655 -6.8673452e-05 -0.00020174136 -0.0010411483 0.0010368693 -10.723655 0 955900 -10.723655 -10.723655 0.0012434267 0.0025422796 0.0011559502 3.2050255e-05 -10.723655 0 956000 -10.723655 -10.723655 4.5705885e-06 8.7616796e-06 2.8495947e-07 4.6651264e-06 -10.723655 0 956100 -10.723655 -10.723655 1.3210332e-05 -2.5896053e-06 2.1468333e-05 2.0752267e-05 -10.723655 0 956200 -10.723655 -10.723655 2.2097112e-07 8.6292097e-08 -1.0095179e-06 1.5861392e-06 -10.723655 0 956283 -10.723655 -10.723655 -2.3665085e-10 8.7272677e-10 5.3340071e-10 -2.11608e-09 -10.723655 0 Loop time of 5.06643 on 1 procs for 829 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7228068453 -10.7236548879 -10.7236548879 Force two-norm initial, final = 0.102932 6.93506e-12 Force max component initial, final = 0.100589 5.56933e-12 Final line search alpha, max atom move = 1 5.56933e-12 Iterations, force evaluations = 829 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1794 | 4.1794 | 4.1794 | 0.0 | 82.49 Neigh | 0.11941 | 0.11941 | 0.11941 | 0.0 | 2.36 Comm | 0.2067 | 0.2067 | 0.2067 | 0.0 | 4.08 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0015657 | 0.0015657 | 0.0015657 | 0.0 | 0.03 Other | | 0.5591 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956283 -10.731856 -10.731856 -12.111445 0.0020857208 1.978062 -38.314482 -10.731856 0 956300 -10.732597 -10.732597 -4.0088639 -3.7453605 -4.3774404 -3.9037908 -10.732597 0 956400 -10.732716 -10.732716 0.012257161 -1.2257824 0.14674004 1.1158138 -10.732716 0 956500 -10.732718 -10.732718 0.027176851 -0.011147276 0.01867146 0.074006369 -10.732718 0 956600 -10.732718 -10.732718 -0.018563228 -0.03536509 -0.018396638 -0.0019279545 -10.732718 0 956700 -10.732718 -10.732718 -0.00061849628 -2.7127623e-05 -0.00079680977 -0.0010315514 -10.732718 0 956795 -10.732718 -10.732718 3.1621329e-05 -0.00013854218 0.00014685913 8.6547036e-05 -10.732718 0 Loop time of 3.15061 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 = -10.7318557202 -10.7327178737 -10.7327178737 Force two-norm initial, final = 0.103256 5.84775e-07 Force max component initial, final = 0.100775 3.86073e-07 Final line search alpha, max atom move = 1 3.86073e-07 Iterations, force evaluations = 512 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6299 | 2.6299 | 2.6299 | 0.0 | 83.47 Neigh | 0.11473 | 0.11473 | 0.11473 | 0.0 | 3.64 Comm | 0.072612 | 0.072612 | 0.072612 | 0.0 | 2.30 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.03 Other | | 0.3322 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 956795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956795 -10.740696 -10.740696 -11.535667 -1.6997221 3.1518454 -36.059125 -10.740696 0 956800 -10.741204 -10.741204 8.9311007 16.617865 12.433391 -2.2579538 -10.741204 0 956900 -10.741438 -10.741438 0.0049639342 -0.80646593 0.10745613 0.71390161 -10.741438 0 957000 -10.741454 -10.741454 -0.43820176 -0.94702993 -0.14487625 -0.22269911 -10.741454 0 957100 -10.741458 -10.741458 0.041479078 0.41860084 -0.41153021 0.11736661 -10.741458 0 957200 -10.741466 -10.741466 -0.041318438 -0.081872855 -0.042641809 0.00055934854 -10.741466 0 957300 -10.741466 -10.741466 -0.0032772976 0.0056165561 -0.0055800838 -0.009868365 -10.741466 0 957400 -10.741466 -10.741466 -0.0019889984 -0.00080960588 -0.0029121527 -0.0022452367 -10.741466 0 957446 -10.741466 -10.741466 -0.0016334555 -0.0022647129 -0.0021892577 -0.00044639566 -10.741466 0 Loop time of 4.06315 on 1 procs for 651 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7406956347 -10.7414656463 -10.7414656463 Force two-norm initial, final = 0.0975328 9.67263e-06 Force max component initial, final = 0.0947914 5.94984e-06 Final line search alpha, max atom move = 1 5.94984e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.416 | 3.416 | 3.416 | 0.0 | 84.07 Neigh | 0.16621 | 0.16621 | 0.16621 | 0.0 | 4.09 Comm | 0.1314 | 0.1314 | 0.1314 | 0.0 | 3.23 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.042057 | 0.042057 | 0.042057 | 0.0 | 1.04 Other | | 0.3073 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957446 -10.748504 -10.748504 -10.090635 -3.9288029 4.5573291 -30.900431 -10.748504 0 957500 -10.749014 -10.749014 0.97816752 1.2086658 1.1407638 0.58507292 -10.749014 0 957600 -10.749075 -10.749075 0.55642103 0.29564194 0.77887909 0.59474205 -10.749075 0 957700 -10.749076 -10.749076 0.032444159 0.11531561 -0.018708481 0.00072535052 -10.749076 0 957800 -10.749076 -10.749076 -0.11836747 -0.12208014 -0.11818739 -0.11483489 -10.749076 0 957900 -10.749076 -10.749076 0.040691161 0.056462899 0.043520292 0.022090293 -10.749076 0 958000 -10.749076 -10.749076 0.011472341 0.019850685 0.013302327 0.0012640121 -10.749076 0 958100 -10.749076 -10.749076 0.0026860191 0.005729865 0.0040016964 -0.0016735042 -10.749076 0 958165 -10.749076 -10.749076 2.478484e-06 4.2812601e-06 3.4181819e-07 2.8123738e-06 -10.749076 0 Loop time of 4.36049 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.748504287 -10.7490763018 -10.7490763018 Force two-norm initial, final = 0.0847061 4.29818e-07 Force max component initial, final = 0.0811907 8.36998e-08 Final line search alpha, max atom move = 0.5 4.18499e-08 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6698 | 3.6698 | 3.6698 | 0.0 | 84.16 Neigh | 0.087195 | 0.087195 | 0.087195 | 0.0 | 2.00 Comm | 0.19365 | 0.19365 | 0.19365 | 0.0 | 4.44 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0014186 | 0.0014186 | 0.0014186 | 0.0 | 0.03 Other | | 0.4082 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 958165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958165 -10.754389 -10.754389 -7.1159252 -6.240054 6.9255945 -22.033316 -10.754389 0 958200 -10.75467 -10.75467 -0.72037726 -1.4758774 0.169091 -0.85434539 -10.75467 0 958300 -10.754698 -10.754698 -0.012361412 -0.084979411 0.0035976079 0.044297567 -10.754698 0 958400 -10.754698 -10.754698 -0.0058713628 -0.0094403206 -0.010021009 0.0018472417 -10.754698 0 958500 -10.754698 -10.754698 -0.00060831438 0.0012969437 -0.0022650449 -0.00085684198 -10.754698 0 958600 -10.754698 -10.754698 0.00073633344 0.0016627755 0.0014478469 -0.00090162204 -10.754698 0 958687 -10.754698 -10.754698 4.5690025e-06 3.299226e-06 8.1051601e-07 9.5972655e-06 -10.754698 0 Loop time of 3.20532 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7543892738 -10.7546981727 -10.7546981727 Force two-norm initial, final = 0.064286 3.31216e-08 Force max component initial, final = 0.0578685 2.52091e-08 Final line search alpha, max atom move = 1 2.52091e-08 Iterations, force evaluations = 522 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6296 | 2.6296 | 2.6296 | 0.0 | 82.04 Neigh | 0.086266 | 0.086266 | 0.086266 | 0.0 | 2.69 Comm | 0.17874 | 0.17874 | 0.17874 | 0.0 | 5.58 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.03 Other | | 0.3096 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958687 -10.757648 -10.757648 -3.9655112 -8.1887712 8.3266397 -12.034402 -10.757648 0 958700 -10.757727 -10.757727 0.76778071 1.0635647 0.84379609 0.39598138 -10.757727 0 958800 -10.757744 -10.757744 0.019205656 0.21427394 0.12630658 -0.28296355 -10.757744 0 958900 -10.757745 -10.757745 -0.16862716 -0.13673903 -0.12065418 -0.24848827 -10.757745 0 959000 -10.757745 -10.757745 -0.027425336 -0.054906209 -0.057250861 0.029881061 -10.757745 0 959100 -10.757745 -10.757745 -0.015969393 -0.024996592 0.0058602268 -0.028771813 -10.757745 0 959200 -10.757745 -10.757745 -0.0064299857 -0.013679717 0.01208335 -0.01769359 -10.757745 0 959300 -10.757745 -10.757745 -0.001012393 -0.0051875533 0.0098821977 -0.0077318233 -10.757745 0 959385 -10.757745 -10.757745 0.00070037459 0.0011310032 0.0013605504 -0.00039042984 -10.757745 0 Loop time of 4.21875 on 1 procs for 698 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7576484439 -10.7577449379 -10.7577449379 Force two-norm initial, final = 0.0446952 4.78457e-06 Force max component initial, final = 0.0315985 3.57108e-06 Final line search alpha, max atom move = 1 3.57108e-06 Iterations, force evaluations = 698 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5348 | 3.5348 | 3.5348 | 0.0 | 83.79 Neigh | 0.047373 | 0.047373 | 0.047373 | 0.0 | 1.12 Comm | 0.082445 | 0.082445 | 0.082445 | 0.0 | 1.95 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0013685 | 0.0013685 | 0.0013685 | 0.0 | 0.03 Other | | 0.5526 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 959385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959385 -10.758136 -10.758136 -0.19585134 -9.6087116 9.9638825 -0.94272489 -10.758136 0 959400 -10.758147 -10.758147 0.26683572 0.71579493 0.1066778 -0.021965565 -10.758147 0 959500 -10.758148 -10.758148 -0.058993397 -0.20355669 -0.011287122 0.037863626 -10.758148 0 959600 -10.758148 -10.758148 -0.044645667 -0.078641 -0.07018973 0.014893728 -10.758148 0 959700 -10.758148 -10.758148 0.0027853744 0.0033589057 0.010802616 -0.0058053988 -10.758148 0 959760 -10.758148 -10.758148 -8.9265843e-05 -1.5434795e-05 -1.3177858e-05 -0.00023918488 -10.758148 0 Loop time of 2.23467 on 1 procs for 375 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7581359832 -10.7581481069 -10.7581481069 Force two-norm initial, final = 0.0364787 7.72618e-07 Force max component initial, final = 0.0261583 6.27941e-07 Final line search alpha, max atom move = 0.5 3.1397e-07 Iterations, force evaluations = 375 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8648 | 1.8648 | 1.8648 | 0.0 | 83.45 Neigh | 0.021514 | 0.021514 | 0.021514 | 0.0 | 0.96 Comm | 0.090789 | 0.090789 | 0.090789 | 0.0 | 4.06 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.03 Other | | 0.2568 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 959760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959760 -10.75633 -10.75633 2.7836892 -10.288784 10.705919 7.933932 -10.75633 0 959800 -10.756368 -10.756368 -0.44873137 -0.38543688 -0.43237028 -0.52838695 -10.756368 0 959900 -10.756371 -10.756371 -0.10666134 0.011299167 -0.14977278 -0.18151042 -10.756371 0 960000 -10.756371 -10.756371 -0.1009647 0.0058154138 -0.1008055 -0.20790402 -10.756371 0 960100 -10.756372 -10.756372 -0.070082468 -0.13300058 -0.036617651 -0.04062917 -10.756372 0 960200 -10.756372 -10.756372 -0.0010878725 -0.0010454201 -0.0013241108 -0.00089408669 -10.756372 0 960300 -10.756372 -10.756372 0.0019426503 0.0019119216 0.0040657635 -0.00014973415 -10.756372 0 960372 -10.756372 -10.756372 -0.0004555169 -0.00067040549 -0.00049819849 -0.00019794672 -10.756372 0 Loop time of 3.67357 on 1 procs for 612 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7563300761 -10.7563723341 -10.7563723341 Force two-norm initial, final = 0.0444602 2.45181e-06 Force max component initial, final = 0.0281062 1.76066e-06 Final line search alpha, max atom move = 1 1.76066e-06 Iterations, force evaluations = 612 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1657 | 3.1657 | 3.1657 | 0.0 | 86.18 Neigh | 0.018547 | 0.018547 | 0.018547 | 0.0 | 0.50 Comm | 0.16039 | 0.16039 | 0.16039 | 0.0 | 4.37 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 0.03 Other | | 0.3274 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 960372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960372 -10.753068 -10.753068 4.2918482 -10.737136 10.186339 13.426341 -10.753068 0 960400 -10.753167 -10.753167 -0.22670125 -0.30328665 -0.60168569 0.22486857 -10.753167 0 960500 -10.753175 -10.753175 0.059321663 0.035647968 0.041921092 0.10039593 -10.753175 0 960600 -10.753175 -10.753175 0.011620728 0.018072448 0.01262689 0.0041628457 -10.753175 0 960700 -10.753175 -10.753175 0.0033704557 0.0031114169 0.010625267 -0.0036253174 -10.753175 0 960800 -10.753175 -10.753175 -0.00056671259 -0.00037883695 -0.00082796568 -0.00049333513 -10.753175 0 960900 -10.753175 -10.753175 -1.9952575e-05 -9.3222241e-06 -7.0738321e-06 -4.346167e-05 -10.753175 0 961000 -10.753175 -10.753175 -2.1691326e-08 8.7076957e-09 7.4055155e-08 -1.4783683e-07 -10.753175 0 961096 -10.753175 -10.753175 -4.4249362e-10 4.802943e-10 -1.1461128e-09 -6.6166233e-10 -10.753175 0 Loop time of 4.33618 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7530684956 -10.7531747161 -10.7531747161 Force two-norm initial, final = 0.0531215 6.72744e-12 Force max component initial, final = 0.0352513 3.00898e-12 Final line search alpha, max atom move = 0.5 1.50449e-12 Iterations, force evaluations = 724 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.716 | 3.716 | 3.716 | 0.0 | 85.70 Neigh | 0.020692 | 0.020692 | 0.020692 | 0.0 | 0.48 Comm | 0.06676 | 0.06676 | 0.06676 | 0.0 | 1.54 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0014472 | 0.0014472 | 0.0014472 | 0.0 | 0.03 Other | | 0.531 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961096 -10.749187 -10.749187 5.2270972 -9.7844793 9.2870518 16.178719 -10.749187 0 961100 -10.749216 -10.749216 -14.408618 -21.380447 -17.402753 -4.4426526 -10.749216 0 961200 -10.749334 -10.749334 0.041951352 -0.08487355 -0.073084696 0.2838123 -10.749334 0 961300 -10.749335 -10.749335 -0.0022075611 0.0047578751 -0.027636303 0.016255745 -10.749335 0 961400 -10.749335 -10.749335 0.011051225 0.003001194 0.020356864 0.0097956168 -10.749335 0 961500 -10.749335 -10.749335 0.0004490149 -0.00022815208 0.00017643398 0.0013987628 -10.749335 0 961600 -10.749335 -10.749335 0.0018356103 0.0012330276 0.0004716428 0.0038021604 -10.749335 0 961687 -10.749335 -10.749335 -4.8480632e-05 6.4823687e-05 -0.00028484983 7.4584241e-05 -10.749335 0 Loop time of 3.57377 on 1 procs for 591 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7491865199 -10.7493353167 -10.7493353167 Force two-norm initial, final = 0.0562243 8.06087e-07 Force max component initial, final = 0.0424839 7.48008e-07 Final line search alpha, max atom move = 1 7.48008e-07 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9962 | 2.9962 | 2.9962 | 0.0 | 83.84 Neigh | 0.046271 | 0.046271 | 0.046271 | 0.0 | 1.29 Comm | 0.15588 | 0.15588 | 0.15588 | 0.0 | 4.36 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.03 Other | | 0.374 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 961687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961687 -10.74533 -10.74533 5.7421342 -7.7325705 7.8308332 17.12814 -10.74533 0 961700 -10.745456 -10.745456 -0.6377552 0.67324639 -1.1520342 -1.4344778 -10.745456 0 961800 -10.745483 -10.745483 -0.19919416 -0.47376516 -0.33400215 0.21018482 -10.745483 0 961900 -10.745485 -10.745485 0.13192293 -0.037403219 0.31536207 0.11780994 -10.745485 0 962000 -10.745486 -10.745486 -0.1188213 0.035170492 -0.28204102 -0.10959339 -10.745486 0 962100 -10.745486 -10.745486 0.057832607 0.02550085 0.088746792 0.059250178 -10.745486 0 962200 -10.745486 -10.745486 0.001198512 0.00049254583 0.0016827049 0.0014202853 -10.745486 0 962300 -10.745486 -10.745486 1.2143867e-05 1.0746532e-05 1.4557051e-05 1.1128018e-05 -10.745486 0 962400 -10.745486 -10.745486 7.0669582e-07 3.2244131e-08 1.9674411e-06 1.2040225e-07 -10.745486 0 962500 -10.745486 -10.745486 4.1462325e-07 3.4630504e-07 7.3888313e-07 1.5868159e-07 -10.745486 0 962600 -10.745486 -10.745486 1.1462774e-08 7.5213475e-09 1.5548857e-08 1.1318117e-08 -10.745486 0 962627 -10.745486 -10.745486 -1.0955294e-10 6.7381298e-11 2.0101861e-10 -5.9705874e-10 -10.745486 0 Loop time of 5.64926 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7453297645 -10.7454860918 -10.7454860918 Force two-norm initial, final = 0.0544502 3.05434e-12 Force max component initial, final = 0.0449851 1.56801e-12 Final line search alpha, max atom move = 1 1.56801e-12 Iterations, force evaluations = 940 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6359 | 4.6359 | 4.6359 | 0.0 | 82.06 Neigh | 0.048317 | 0.048317 | 0.048317 | 0.0 | 0.86 Comm | 0.21291 | 0.21291 | 0.21291 | 0.0 | 3.77 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.01 Modify | 0.022281 | 0.022281 | 0.022281 | 0.0 | 0.39 Other | | 0.7295 | | | 12.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962627 -10.74195 -10.74195 4.9387265 -6.3563292 6.226273 14.946236 -10.74195 0 962700 -10.742063 -10.742063 -0.17048679 0.7055081 -1.0510367 -0.16593182 -10.742063 0 962800 -10.74207 -10.74207 -0.1311419 -0.43793626 -0.50250595 0.5470165 -10.74207 0 962900 -10.742071 -10.742071 0.13220053 -0.0051216674 0.22674271 0.17498056 -10.742071 0 963000 -10.742071 -10.742071 0.014271956 -0.014428707 -0.016857406 0.07410198 -10.742071 0 963100 -10.742071 -10.742071 -0.0035523862 0.015894219 0.020718851 -0.047270229 -10.742071 0 963200 -10.742071 -10.742071 -0.0057913254 -0.030148167 -0.038199118 0.050973309 -10.742071 0 963300 -10.742071 -10.742071 0.00097521366 0.0020310561 0.0026209578 -0.0017263729 -10.742071 0 963400 -10.742071 -10.742071 0.00024030154 0.00019701843 0.00093514184 -0.00041125566 -10.742071 0 963500 -10.742071 -10.742071 7.5525974e-05 0.00040474149 0.00030212179 -0.00048028536 -10.742071 0 963565 -10.742071 -10.742071 5.3717394e-05 4.9963421e-05 -0.00012261509 0.00023380385 -10.742071 0 Loop time of 5.63316 on 1 procs for 938 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7419502718 -10.742071484 -10.742071484 Force two-norm initial, final = 0.0465891 7.07633e-07 Force max component initial, final = 0.0392625 6.1415e-07 Final line search alpha, max atom move = 1 6.1415e-07 Iterations, force evaluations = 938 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8179 | 4.8179 | 4.8179 | 0.0 | 85.53 Neigh | 0.024682 | 0.024682 | 0.024682 | 0.0 | 0.44 Comm | 0.27028 | 0.27028 | 0.27028 | 0.0 | 4.80 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0018559 | 0.0018559 | 0.0018559 | 0.0 | 0.03 Other | | 0.5182 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 963565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963565 -10.739301 -10.739301 4.0791942 -4.4861863 4.6160838 12.107685 -10.739301 0 963600 -10.739372 -10.739372 0.93822586 -0.063258131 2.5350753 0.34286043 -10.739372 0 963700 -10.739379 -10.739379 -0.024349518 0.1571279 -0.050125437 -0.18005102 -10.739379 0 963800 -10.739379 -10.739379 -0.0064237605 -0.0087885669 -0.0510429 0.040560186 -10.739379 0 963900 -10.739379 -10.739379 -0.002445276 0.005316256 0.0047732537 -0.017425338 -10.739379 0 964000 -10.73938 -10.73938 -0.0046969489 -0.013163487 -0.011207437 0.010280077 -10.73938 0 964100 -10.73938 -10.73938 0.00013658285 0.002216 -0.00054333799 -0.0012629135 -10.73938 0 964200 -10.73938 -10.73938 0.00015940687 -8.648411e-05 -0.00029032726 0.00085503197 -10.73938 0 964273 -10.73938 -10.73938 -0.00028388537 -0.00027016114 -0.00027977782 -0.00030171713 -10.73938 0 Loop time of 4.26015 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 = -10.7393013585 -10.7393795574 -10.7393795574 Force two-norm initial, final = 0.036746 1.30956e-06 Force max component initial, final = 0.0318115 7.92698e-07 Final line search alpha, max atom move = 1 7.92698e-07 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5161 | 3.5161 | 3.5161 | 0.0 | 82.53 Neigh | 0.024836 | 0.024836 | 0.024836 | 0.0 | 0.58 Comm | 0.16018 | 0.16018 | 0.16018 | 0.0 | 3.76 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 0.03 Other | | 0.5575 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 964273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964273 -10.737544 -10.737544 2.7318597 -2.8502176 2.9501056 8.095691 -10.737544 0 964300 -10.737577 -10.737577 0.075346091 0.072695966 0.081697909 0.071644398 -10.737577 0 964400 -10.737579 -10.737579 0.089595635 0.14094401 0.13077632 -0.0029334216 -10.737579 0 964500 -10.737579 -10.737579 0.021281935 -0.012226023 0.034643752 0.041428076 -10.737579 0 964600 -10.73758 -10.73758 0.025565749 0.022878872 0.06437164 -0.010553265 -10.73758 0 964700 -10.73758 -10.73758 -0.0025163241 0.0028288441 0.0031292183 -0.013507035 -10.73758 0 964800 -10.73758 -10.73758 0.00060476331 0.00053747742 0.0026595196 -0.0013827071 -10.73758 0 964900 -10.73758 -10.73758 0.0015099156 0.00082654854 0.0032546479 0.00044855041 -10.73758 0 965000 -10.73758 -10.73758 -0.00025139581 -0.00034458631 -0.00034542353 -6.4177589e-05 -10.73758 0 965100 -10.73758 -10.73758 1.4905857e-05 -1.40094e-05 2.7306021e-05 3.1420952e-05 -10.73758 0 965181 -10.73758 -10.73758 7.0974162e-06 3.063089e-05 -7.8819102e-06 -1.4567311e-06 -10.73758 0 Loop time of 5.44496 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7375437818 -10.7375795315 -10.7375795315 Force two-norm initial, final = 0.0243392 1.08553e-07 Force max component initial, final = 0.0212737 8.05032e-08 Final line search alpha, max atom move = 1 8.05032e-08 Iterations, force evaluations = 908 1813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.753 | 4.753 | 4.753 | 0.0 | 87.29 Neigh | 0.044991 | 0.044991 | 0.044991 | 0.0 | 0.83 Comm | 0.089593 | 0.089593 | 0.089593 | 0.0 | 1.65 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.0018482 | 0.0018482 | 0.0018482 | 0.0 | 0.03 Other | | 0.5553 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965181 -10.736768 -10.736768 1.4230304 -1.0273376 1.313812 3.9826168 -10.736768 0 965200 -10.736776 -10.736776 -0.031983338 0.097765254 -0.29578212 0.10206685 -10.736776 0 965300 -10.736777 -10.736777 -0.051965323 -0.083148086 0.068203763 -0.14095165 -10.736777 0 965400 -10.736777 -10.736777 -0.021727233 0.02955697 -0.037977695 -0.056760975 -10.736777 0 965500 -10.736777 -10.736777 -0.0065710809 -0.0069748444 -0.018950296 0.0062118981 -10.736777 0 965600 -10.736777 -10.736777 -0.00014285379 -0.0014341331 0.00071892138 0.00028665039 -10.736777 0 965700 -10.736777 -10.736777 -0.00012457679 -5.5462767e-05 -0.00020689905 -0.00011136855 -10.736777 0 965709 -10.736777 -10.736777 -7.1891118e-05 0.00012119993 -0.00019653566 -0.00014033762 -10.736777 0 Loop time of 3.15608 on 1 procs for 528 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7367682099 -10.7367768635 -10.7367768635 Force two-norm initial, final = 0.0115885 7.19662e-07 Force max component initial, final = 0.0104665 5.16529e-07 Final line search alpha, max atom move = 1 5.16529e-07 Iterations, force evaluations = 528 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8361 | 2.8361 | 2.8361 | 0.0 | 89.86 Neigh | 0.0021639 | 0.0021639 | 0.0021639 | 0.0 | 0.07 Comm | 0.039188 | 0.039188 | 0.039188 | 0.0 | 1.24 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.03 Other | | 0.2773 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 965709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965709 -10.737004 -10.737004 -0.12860262 0.49415885 -0.28500559 -0.59496112 -10.737004 0 965800 -10.737005 -10.737005 0.06214929 0.13501355 0.0041169046 0.04731742 -10.737005 0 965900 -10.737005 -10.737005 -0.020157038 -0.04122951 -0.050416615 0.031175011 -10.737005 0 966000 -10.737005 -10.737005 -0.00022012942 -0.0029785586 -0.001216731 0.0035349013 -10.737005 0 966023 -10.737005 -10.737005 -0.00048109687 -0.00092767338 0.00061566301 -0.0011312802 -10.737005 0 Loop time of 1.88312 on 1 procs for 314 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7370037943 -10.737005205 -10.737005205 Force two-norm initial, final = 0.00234885 4.68763e-06 Force max component initial, final = 0.00156367 2.97323e-06 Final line search alpha, max atom move = 1 2.97323e-06 Iterations, force evaluations = 314 627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7028 | 1.7028 | 1.7028 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011037 | 0.011037 | 0.011037 | 0.0 | 0.59 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.03 Other | | 0.1686 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966023 -10.738229 -10.738229 -1.8246146 1.7430572 -1.8483494 -5.3685515 -10.738229 0 966100 -10.738244 -10.738244 0.2009893 0.20353463 0.2204954 0.17893789 -10.738244 0 966200 -10.738245 -10.738245 -0.093981167 -0.067156801 -0.097796381 -0.11699032 -10.738245 0 966300 -10.738245 -10.738245 0.012292743 -0.0046447242 0.068045876 -0.026522922 -10.738245 0 966400 -10.738245 -10.738245 -0.024975543 -0.03019541 -0.029210857 -0.015520363 -10.738245 0 966500 -10.738245 -10.738245 0.001676211 0.0045026073 0.0059170334 -0.0053910077 -10.738245 0 966600 -10.738245 -10.738245 0.0014925084 0.00083275473 0.00070814117 0.0029366292 -10.738245 0 966700 -10.738245 -10.738245 -0.0020072482 -0.0023929258 -0.0021648938 -0.0014639251 -10.738245 0 966715 -10.738245 -10.738245 -0.00075380509 -0.00083906317 -0.00084184857 -0.00058050353 -10.738245 0 Loop time of 4.13186 on 1 procs for 692 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7382290984 -10.738245131 -10.738245131 Force two-norm initial, final = 0.0159242 3.50794e-06 Force max component initial, final = 0.0141095 2.2124e-06 Final line search alpha, max atom move = 1 2.2124e-06 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4932 | 3.4932 | 3.4932 | 0.0 | 84.54 Neigh | 0.0033152 | 0.0033152 | 0.0033152 | 0.0 | 0.08 Comm | 0.065392 | 0.065392 | 0.065392 | 0.0 | 1.58 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.03 Other | | 0.5683 | | | 13.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966715 -10.740392 -10.740392 -3.1934213 3.2382285 -3.3869756 -9.431517 -10.740392 0 966800 -10.74044 -10.74044 0.027000912 0.0099177216 0.11288677 -0.041801751 -10.74044 0 966900 -10.740441 -10.740441 0.0089497687 -0.018777216 0.057513987 -0.011887465 -10.740441 0 967000 -10.740441 -10.740441 0.014126269 0.04931966 -0.021520515 0.014579663 -10.740441 0 967100 -10.740441 -10.740441 -0.076519496 -0.085709078 -0.055360686 -0.088488723 -10.740441 0 967200 -10.740441 -10.740441 -0.039763727 -0.048651825 -0.024610836 -0.046028522 -10.740441 0 967300 -10.740441 -10.740441 -0.0048835188 -0.0065530559 -0.0023795557 -0.0057179449 -10.740441 0 967400 -10.740441 -10.740441 -0.0011549617 -0.001489415 -0.00084571211 -0.0011297579 -10.740441 0 967421 -10.740441 -10.740441 -1.1150226e-06 -9.227075e-07 -2.58139e-06 1.5902973e-07 -10.740441 0 Loop time of 4.19769 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7403923601 -10.7404414493 -10.7404414493 Force two-norm initial, final = 0.0282184 5.44984e-07 Force max component initial, final = 0.0247859 1.24372e-07 Final line search alpha, max atom move = 0.5 6.21862e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3132 | 3.3132 | 3.3132 | 0.0 | 78.93 Neigh | 0.0064006 | 0.0064006 | 0.0064006 | 0.0 | 0.15 Comm | 0.27822 | 0.27822 | 0.27822 | 0.0 | 6.63 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 0.03 Other | | 0.5983 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967421 -10.743387 -10.743387 -4.348776 4.729134 -4.8953233 -12.880139 -10.743387 0 967500 -10.743479 -10.743479 0.020198828 0.23327429 -0.077762769 -0.094915038 -10.743479 0 967600 -10.74348 -10.74348 -0.11127536 -0.046238667 -0.23372963 -0.053857798 -10.74348 0 967700 -10.74348 -10.74348 0.054069135 0.035354815 0.057025814 0.069826776 -10.74348 0 967800 -10.74348 -10.74348 -0.031867352 -0.051569603 -0.052904137 0.0088716833 -10.74348 0 967900 -10.74348 -10.74348 0.0038653658 0.012861622 0.0087192864 -0.0099848106 -10.74348 0 968000 -10.74348 -10.74348 0.0016482896 0.0020381109 0.0010188396 0.0018879185 -10.74348 0 968100 -10.74348 -10.74348 0.00029928127 0.00044530764 -0.0015620024 0.0020145386 -10.74348 0 968185 -10.74348 -10.74348 -2.5941887e-06 -5.4003996e-05 0.000114999 -6.877757e-05 -10.74348 0 Loop time of 4.54958 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7433874326 -10.7434801285 -10.7434801285 Force two-norm initial, final = 0.0390162 5.84394e-07 Force max component initial, final = 0.0338447 3.02144e-07 Final line search alpha, max atom move = 1 3.02144e-07 Iterations, force evaluations = 764 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0258 | 4.0258 | 4.0258 | 0.0 | 88.49 Neigh | 0.024692 | 0.024692 | 0.024692 | 0.0 | 0.54 Comm | 0.10892 | 0.10892 | 0.10892 | 0.0 | 2.39 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0015376 | 0.0015376 | 0.0015376 | 0.0 | 0.03 Other | | 0.3884 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 968185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968185 -10.747019 -10.747019 -5.167977 6.2049206 -6.3547038 -15.354148 -10.747019 0 968200 -10.747129 -10.747129 -0.31479649 0.13010369 -0.60183648 -0.47265667 -10.747129 0 968300 -10.74715 -10.74715 -0.60656997 -0.91012726 -0.72529191 -0.18429072 -10.74715 0 968400 -10.747153 -10.747153 0.32902843 0.26637516 0.22937732 0.49133279 -10.747153 0 968500 -10.747153 -10.747153 -0.024926226 0.018831384 0.021629001 -0.11523906 -10.747153 0 968600 -10.747153 -10.747153 0.034247885 0.053091324 0.029344655 0.020307674 -10.747153 0 968700 -10.747153 -10.747153 0.010467197 -0.0012083624 0.010909546 0.021700407 -10.747153 0 968800 -10.747153 -10.747153 -0.0067733589 -0.0084941847 -0.012341085 0.00051519281 -10.747153 0 968900 -10.747153 -10.747153 -8.9114699e-05 0.00050785608 0.00047524279 -0.001250443 -10.747153 0 969000 -10.747153 -10.747153 4.0277772e-05 6.8491733e-05 6.1358337e-05 -9.0167554e-06 -10.747153 0 969100 -10.747153 -10.747153 -0.00011437487 -0.00013348207 -0.0001170066 -9.2635944e-05 -10.747153 0 969148 -10.747153 -10.747153 -2.1881107e-05 -3.3350579e-05 -2.8828366e-05 -3.4643764e-06 -10.747153 0 Loop time of 5.77126 on 1 procs for 963 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.74701909 -10.7471529206 -10.7471529206 Force two-norm initial, final = 0.0474711 1.1724e-07 Force max component initial, final = 0.0403388 8.75903e-08 Final line search alpha, max atom move = 1 8.75903e-08 Iterations, force evaluations = 963 1923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9922 | 4.9922 | 4.9922 | 0.0 | 86.50 Neigh | 0.046153 | 0.046153 | 0.046153 | 0.0 | 0.80 Comm | 0.095844 | 0.095844 | 0.095844 | 0.0 | 1.66 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Modify | 0.0018716 | 0.0018716 | 0.0018716 | 0.0 | 0.03 Other | | 0.6349 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 969148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969148 -10.75096 -10.75096 -5.4832767 7.623386 -7.7091899 -16.364026 -10.75096 0 969200 -10.75111 -10.75111 0.28305586 0.14359271 0.32480768 0.38076719 -10.75111 0 969300 -10.751111 -10.751111 0.15179131 0.046743558 0.10228221 0.30634818 -10.751111 0 969400 -10.751112 -10.751112 0.15335283 0.19472666 0.049540013 0.2157918 -10.751112 0 969500 -10.751112 -10.751112 0.092049539 0.35866678 -0.06208092 -0.020437239 -10.751112 0 969600 -10.751114 -10.751114 0.087168855 0.1043121 0.12222578 0.034968685 -10.751114 0 969700 -10.751114 -10.751114 -0.012972302 -0.047677987 0.022880934 -0.014119852 -10.751114 0 969800 -10.751114 -10.751114 -0.015780623 -0.020982761 -0.0067516906 -0.019607417 -10.751114 0 969900 -10.751114 -10.751114 0.0024511451 0.0036131167 -0.005156619 0.0088969377 -10.751114 0 970000 -10.751114 -10.751114 -0.0075782497 -0.013406036 -0.0070538497 -0.0022748632 -10.751114 0 970100 -10.751114 -10.751114 -0.0025499398 -0.0033251595 0.0016256091 -0.005950269 -10.751114 0 970200 -10.751114 -10.751114 0.00095099272 0.0022489738 0.00095049024 -0.00034648584 -10.751114 0 970223 -10.751114 -10.751114 -1.4517294e-05 1.1507966e-05 -4.2144495e-05 -1.2915353e-05 -10.751114 0 Loop time of 6.44078 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7509595695 -10.7511143342 -10.7511143342 Force two-norm initial, final = 0.0524677 2.71056e-07 Force max component initial, final = 0.0429835 1.10692e-07 Final line search alpha, max atom move = 1 1.10692e-07 Iterations, force evaluations = 1075 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3641 | 5.3641 | 5.3641 | 0.0 | 83.28 Neigh | 0.062004 | 0.062004 | 0.062004 | 0.0 | 0.96 Comm | 0.33634 | 0.33634 | 0.33634 | 0.0 | 5.22 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.01 Modify | 0.042926 | 0.042926 | 0.042926 | 0.0 | 0.67 Other | | 0.6351 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970223 -10.754716 -10.754716 -5.0043468 9.3025125 -9.0583941 -15.257159 -10.754716 0 970300 -10.754851 -10.754851 -0.094977136 -0.044893273 -0.11484781 -0.12519033 -10.754851 0 970400 -10.754853 -10.754853 -0.089298047 -0.16696088 -0.26925087 0.16831761 -10.754853 0 970500 -10.754854 -10.754854 -0.1865233 -0.22012758 -0.35893534 0.019493031 -10.754854 0 970600 -10.754854 -10.754854 0.076094839 0.12057041 0.058843406 0.048870697 -10.754854 0 970700 -10.754854 -10.754854 0.0092020398 0.017425335 0.0077073781 0.0024734068 -10.754854 0 970800 -10.754854 -10.754854 0.021278735 0.032918155 0.023088333 0.007829718 -10.754854 0 970900 -10.754854 -10.754854 0.011518787 0.010515913 0.016068775 0.0079716724 -10.754854 0 971000 -10.754854 -10.754854 3.5910899e-05 0.00041994411 -0.00051951224 0.00020730083 -10.754854 0 971100 -10.754854 -10.754854 0.00021327291 0.00035231535 4.4834062e-05 0.00024266931 -10.754854 0 971200 -10.754854 -10.754854 0.00013806217 7.5856832e-05 0.00023819301 0.00010013666 -10.754854 0 971280 -10.754854 -10.754854 -2.3107442e-07 -8.2755416e-07 -5.5150941e-07 6.8584032e-07 -10.754854 0 Loop time of 6.28859 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7547159625 -10.7548541711 -10.7548541711 Force two-norm initial, final = 0.0533994 1.33175e-07 Force max component initial, final = 0.0400679 2.86817e-08 Final line search alpha, max atom move = 0.5 1.43409e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3081 | 5.3081 | 5.3081 | 0.0 | 84.41 Neigh | 0.043134 | 0.043134 | 0.043134 | 0.0 | 0.69 Comm | 0.15215 | 0.15215 | 0.15215 | 0.0 | 2.42 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.01 Modify | 0.022477 | 0.022477 | 0.022477 | 0.0 | 0.36 Other | | 0.7623 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 971280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971280 -10.757595 -10.757595 -3.7124943 10.202852 -9.8811888 -11.459146 -10.757595 0 971300 -10.757667 -10.757667 -0.54653317 -0.16409794 0.19553163 -1.6710332 -10.757667 0 971400 -10.757676 -10.757676 -0.42187076 -0.84151792 -0.20064192 -0.22345245 -10.757676 0 971500 -10.757677 -10.757677 -0.077863649 -0.11105809 0.048919309 -0.17145217 -10.757677 0 971600 -10.757678 -10.757678 0.12646163 0.28276405 0.014122091 0.082498766 -10.757678 0 971700 -10.757678 -10.757678 -0.011702621 -0.011904877 -0.012474307 -0.01072868 -10.757678 0 971800 -10.757678 -10.757678 -0.002357772 -0.0043124642 -0.0017471939 -0.0010136578 -10.757678 0 971900 -10.757678 -10.757678 0.0055795062 0.0030366536 0.0075419589 0.006159906 -10.757678 0 972000 -10.757678 -10.757678 -0.0012028705 -0.001300338 -0.00075459247 -0.001553681 -10.757678 0 972100 -10.757678 -10.757678 -6.3183031e-06 -2.0547458e-05 -2.1603404e-05 2.3195953e-05 -10.757678 0 972200 -10.757678 -10.757678 4.2896308e-09 -8.2444329e-08 -6.4185324e-09 1.0173175e-07 -10.757678 0 972287 -10.757678 -10.757678 -8.4812034e-10 4.7519746e-09 1.1794647e-09 -8.4758003e-09 -10.757678 0 Loop time of 6.00268 on 1 procs for 1007 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7575948245 -10.7576780254 -10.7576780254 Force two-norm initial, final = 0.0484211 2.58678e-11 Force max component initial, final = 0.0300883 2.22563e-11 Final line search alpha, max atom move = 1 2.22563e-11 Iterations, force evaluations = 1007 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8728 | 4.8728 | 4.8728 | 0.0 | 81.18 Neigh | 0.024693 | 0.024693 | 0.024693 | 0.0 | 0.41 Comm | 0.32937 | 0.32937 | 0.32937 | 0.0 | 5.49 Output | 0.01659 | 0.01659 | 0.01659 | 0.0 | 0.28 Modify | 0.0019686 | 0.0019686 | 0.0019686 | 0.0 | 0.03 Other | | 0.7573 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 972287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972287 -10.75876 -10.75876 -1.6529658 9.8089289 -10.174418 -4.5934084 -10.75876 0 972300 -10.758779 -10.758779 0.12471798 0.53667847 -0.1480213 -0.014503232 -10.758779 0 972400 -10.758782 -10.758782 0.07408862 0.049395887 -0.054445585 0.22731556 -10.758782 0 972500 -10.758782 -10.758782 -0.040981396 -0.09537685 -0.055095596 0.027528258 -10.758782 0 972600 -10.758782 -10.758782 -0.0047670952 0.00064747327 0.0047357912 -0.01968455 -10.758782 0 972657 -10.758782 -10.758782 -1.0971844e-05 5.1327698e-06 -1.5561054e-05 -2.2487247e-05 -10.758782 0 Loop time of 2.207 on 1 procs for 370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7587596712 -10.7587819275 -10.7587819275 Force two-norm initial, final = 0.0391412 1.1152e-06 Force max component initial, final = 0.0267115 2.05693e-07 Final line search alpha, max atom move = 0.5 1.02846e-07 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.878 | 1.878 | 1.878 | 0.0 | 85.09 Neigh | 0.0021083 | 0.0021083 | 0.0021083 | 0.0 | 0.10 Comm | 0.12725 | 0.12725 | 0.12725 | 0.0 | 5.77 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.03 Other | | 0.1988 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 972657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972657 -10.757443 -10.757443 1.9131701 9.6746896 -9.4542825 5.5191032 -10.757443 0 972700 -10.75747 -10.75747 -0.34859838 -0.33486784 0.26965244 -0.98057974 -10.75747 0 972800 -10.757471 -10.757471 0.02352345 -0.052686402 0.041251316 0.082005437 -10.757471 0 972900 -10.757471 -10.757471 0.04553602 0.061823674 -0.041564247 0.11634863 -10.757471 0 973000 -10.757471 -10.757471 -0.0041693091 -0.01287533 -0.0022457466 0.0026131491 -10.757471 0 973100 -10.757471 -10.757471 0.00078778756 -0.0024471131 0.0011198954 0.0036905804 -10.757471 0 973200 -10.757471 -10.757471 1.1291586e-05 3.027896e-05 -7.8847712e-07 4.3842747e-06 -10.757471 0 973300 -10.757471 -10.757471 -2.2599402e-06 -6.1809585e-06 -3.6879847e-07 -2.3006377e-07 -10.757471 0 973325 -10.757471 -10.757471 6.5330108e-08 -4.3777131e-07 -8.4392868e-08 7.181545e-07 -10.757471 0 Loop time of 3.99267 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.757443496 -10.7574713243 -10.7574713243 Force two-norm initial, final = 0.0385475 2.74937e-09 Force max component initial, final = 0.0253981 1.88526e-09 Final line search alpha, max atom move = 1 1.88526e-09 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3004 | 3.3004 | 3.3004 | 0.0 | 82.66 Neigh | 0.044414 | 0.044414 | 0.044414 | 0.0 | 1.11 Comm | 0.085155 | 0.085155 | 0.085155 | 0.0 | 2.13 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.042002 | 0.042002 | 0.042002 | 0.0 | 1.05 Other | | 0.5204 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973325 -10.753291 -10.753291 5.8268171 8.3585471 -8.2704913 17.392395 -10.753291 0 973400 -10.753452 -10.753452 -0.42909994 -0.2551106 -1.0169541 -0.015235134 -10.753452 0 973500 -10.753457 -10.753457 0.20397737 0.23204841 0.5065636 -0.12667989 -10.753457 0 973600 -10.75346 -10.75346 -0.13799476 -0.39191758 -0.084560355 0.06249365 -10.75346 0 973700 -10.753461 -10.753461 -0.014896434 -0.0027894394 -0.026658408 -0.015241456 -10.753461 0 973800 -10.753461 -10.753461 -0.00069382633 -0.0033357937 0.0024710836 -0.0012167689 -10.753461 0 973900 -10.753461 -10.753461 -0.00031159204 -0.00010245052 -0.00028907869 -0.0005432469 -10.753461 0 973951 -10.753461 -10.753461 0.00015839953 0.00015263208 0.0002740136 4.8552894e-05 -10.753461 0 Loop time of 3.74632 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7532914121 -10.7534608303 -10.7534608303 Force two-norm initial, final = 0.05615 8.6667e-07 Force max component initial, final = 0.0456615 7.19674e-07 Final line search alpha, max atom move = 1 7.19674e-07 Iterations, force evaluations = 626 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2751 | 3.2751 | 3.2751 | 0.0 | 87.42 Neigh | 0.024568 | 0.024568 | 0.024568 | 0.0 | 0.66 Comm | 0.079587 | 0.079587 | 0.079587 | 0.0 | 2.12 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.03 Other | | 0.3657 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973951 -10.746587 -10.746587 9.5722413 6.2623894 -6.5981525 29.052487 -10.746587 0 974000 -10.747008 -10.747008 -0.95038982 -0.44051535 -0.80991984 -1.6007343 -10.747008 0 974100 -10.747022 -10.747022 -0.075997873 -0.32663748 0.028667274 0.069976588 -10.747022 0 974200 -10.747022 -10.747022 -0.051410867 -0.092548836 -0.0095985629 -0.052085201 -10.747022 0 974300 -10.747022 -10.747022 -0.032500771 -0.10418551 0.011962094 -0.005278896 -10.747022 0 974400 -10.747022 -10.747022 0.032187745 -0.0094772477 0.046516672 0.059523812 -10.747022 0 974500 -10.747022 -10.747022 3.1128192e-05 -0.00065412309 0.00039724754 0.00035026012 -10.747022 0 974598 -10.747022 -10.747022 0.0001097555 5.615203e-05 -0.00037246501 0.00064557947 -10.747022 0 Loop time of 3.90119 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7465870018 -10.7470222597 -10.7470222597 Force two-norm initial, final = 0.0818419 1.97824e-06 Force max component initial, final = 0.0762883 1.69501e-06 Final line search alpha, max atom move = 1 1.69501e-06 Iterations, force evaluations = 647 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3695 | 3.3695 | 3.3695 | 0.0 | 86.37 Neigh | 0.053484 | 0.053484 | 0.053484 | 0.0 | 1.37 Comm | 0.10129 | 0.10129 | 0.10129 | 0.0 | 2.60 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.03 Other | | 0.3755 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 24 Dangerous builds = 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 : 974598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974598 -10.738147 -10.738147 12.35747 3.6865157 -4.9500293 38.335924 -10.738147 0 974600 -10.738187 -10.738187 0.60369573 2.5616793 3.4019638 -4.152556 -10.738187 0 974700 -10.738863 -10.738863 -0.48182745 -1.1823307 0.42199686 -0.68514851 -10.738863 0 974800 -10.738866 -10.738866 -0.078078685 -0.22126223 0.038096071 -0.051069897 -10.738866 0 974900 -10.738868 -10.738868 0.10569274 0.27267536 -0.2457142 0.29011704 -10.738868 0 975000 -10.738869 -10.738869 0.014477359 -0.010453006 0.003568714 0.050316368 -10.738869 0 975100 -10.738869 -10.738869 0.00571068 0.004993351 0.0021022221 0.010036467 -10.738869 0 975200 -10.738869 -10.738869 0.0076030006 0.0070566535 0.0082056936 0.0075466547 -10.738869 0 975273 -10.738869 -10.738869 0.00052524492 0.00085310579 0.00064613083 7.6498134e-05 -10.738869 0 Loop time of 4.0776 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7381467166 -10.7388694956 -10.7388694956 Force two-norm initial, final = 0.104512 2.96101e-06 Force max component initial, final = 0.100698 2.24203e-06 Final line search alpha, max atom move = 1 2.24203e-06 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6001 | 3.6001 | 3.6001 | 0.0 | 88.29 Neigh | 0.067832 | 0.067832 | 0.067832 | 0.0 | 1.66 Comm | 0.045338 | 0.045338 | 0.045338 | 0.0 | 1.11 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0013332 | 0.0013332 | 0.0013332 | 0.0 | 0.03 Other | | 0.3628 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 975273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975273 -10.728959 -10.728959 13.910466 1.2159811 -3.5053592 44.020775 -10.728959 0 975300 -10.729786 -10.729786 -2.974648 -2.6058771 -0.87808763 -5.4399794 -10.729786 0 975400 -10.729877 -10.729877 -0.20831159 -0.46898679 0.23862175 -0.39456973 -10.729877 0 975500 -10.729878 -10.729878 -0.048798062 -0.065061245 -0.065025599 -0.016307341 -10.729878 0 975600 -10.729878 -10.729878 0.005092904 0.010281997 -0.0050256112 0.010022327 -10.729878 0 975700 -10.729878 -10.729878 0.0054023483 0.0050921288 0.0096323466 0.0014825696 -10.729878 0 975800 -10.729878 -10.729878 -0.00057336042 0.00017048059 0.0013704725 -0.0032610343 -10.729878 0 975869 -10.729878 -10.729878 0.00024776062 0.000391004 0.00030529837 4.6979494e-05 -10.729878 0 Loop time of 3.60505 on 1 procs for 596 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7289589009 -10.7298784039 -10.7298784039 Force two-norm initial, final = 0.118921 1.31312e-06 Force max component initial, final = 0.115681 1.02817e-06 Final line search alpha, max atom move = 1 1.02817e-06 Iterations, force evaluations = 596 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9184 | 2.9184 | 2.9184 | 0.0 | 80.95 Neigh | 0.068552 | 0.068552 | 0.068552 | 0.0 | 1.90 Comm | 0.14041 | 0.14041 | 0.14041 | 0.0 | 3.89 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.021591 | 0.021591 | 0.021591 | 0.0 | 0.60 Other | | 0.4559 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975869 -10.719827 -10.719827 14.584179 -0.48323258 -1.9350709 46.170839 -10.719827 0 975900 -10.720746 -10.720746 -2.6004393 -2.3739061 -2.3640715 -3.0633402 -10.720746 0 976000 -10.72081 -10.72081 -0.44437539 -2.1676245 1.3216029 -0.4871046 -10.72081 0 976100 -10.720815 -10.720815 0.024370799 0.034789337 0.041741173 -0.0034181127 -10.720815 0 976200 -10.720815 -10.720815 -0.021561736 0.0019245732 -0.050480756 -0.016129026 -10.720815 0 976300 -10.720815 -10.720815 -0.0049160946 -0.0013533665 0.0012490992 -0.014644017 -10.720815 0 976400 -10.720815 -10.720815 0.00076182705 0.0015880854 0.0011649868 -0.00046759111 -10.720815 0 976481 -10.720815 -10.720815 0.00048080198 0.00040933065 0.00040927251 0.00062380277 -10.720815 0 Loop time of 3.74127 on 1 procs for 612 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7198268976 -10.7208147235 -10.7208147235 Force two-norm initial, final = 0.124387 2.25102e-06 Force max component initial, final = 0.121393 1.63996e-06 Final line search alpha, max atom move = 1 1.63996e-06 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.113 | 3.113 | 3.113 | 0.0 | 83.21 Neigh | 0.11388 | 0.11388 | 0.11388 | 0.0 | 3.04 Comm | 0.059778 | 0.059778 | 0.059778 | 0.0 | 1.60 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.03 Other | | 0.4533 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 976481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976481 -10.711287 -10.711287 14.123062 -1.7852731 -1.0340401 45.1885 -10.711287 0 976500 -10.71209 -10.71209 -3.2882032 0.96744798 -4.9836641 -5.8483935 -10.71209 0 976600 -10.71222 -10.71222 -0.036972836 0.18027967 -0.14667868 -0.1445195 -10.71222 0 976700 -10.712221 -10.712221 0.021943343 0.044210783 0.012072692 0.0095465539 -10.712221 0 976800 -10.712221 -10.712221 0.0249444 0.0077597241 0.058783538 0.008289938 -10.712221 0 976900 -10.712221 -10.712221 -0.015054228 -0.014933866 -0.036581273 0.0063524547 -10.712221 0 977000 -10.712221 -10.712221 9.3898235e-05 0.00014228734 -0.00024794892 0.00038735629 -10.712221 0 977012 -10.712221 -10.712221 -0.00013836507 -0.00055213504 -0.00014534235 0.00028238217 -10.712221 0 Loop time of 3.31629 on 1 procs for 531 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7112873889 -10.7122211746 -10.7122211746 Force two-norm initial, final = 0.121731 1.91394e-06 Force max component initial, final = 0.118877 1.45352e-06 Final line search alpha, max atom move = 1 1.45352e-06 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6508 | 2.6508 | 2.6508 | 0.0 | 79.93 Neigh | 0.17788 | 0.17788 | 0.17788 | 0.0 | 5.36 Comm | 0.082372 | 0.082372 | 0.082372 | 0.0 | 2.48 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.03 Other | | 0.4041 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 977012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977012 -10.703619 -10.703619 12.940134 -2.7745873 -0.44710904 42.042097 -10.703619 0 977100 -10.704421 -10.704421 -0.27578254 0.86517455 0.84239444 -2.5349166 -10.704421 0 977200 -10.704425 -10.704425 -0.091914446 0.025224561 -0.03212276 -0.26884514 -10.704425 0 977300 -10.704425 -10.704425 -0.10719623 -0.056878838 -0.044203537 -0.2205063 -10.704425 0 977400 -10.704425 -10.704425 0.0027604991 0.00090480548 -0.0021160476 0.0094927394 -10.704425 0 977500 -10.704425 -10.704425 8.5634167e-05 0.00056656287 0.0010789793 -0.0013886397 -10.704425 0 977600 -10.704425 -10.704425 -0.00050383431 -0.00092961972 -0.00098826567 0.00040638246 -10.704425 0 977675 -10.704425 -10.704425 -0.00011851029 -0.00034541763 -0.00071527095 0.0007051577 -10.704425 0 Loop time of 4.0249 on 1 procs for 663 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7036191341 -10.7044252 -10.7044252 Force two-norm initial, final = 0.113369 2.8778e-06 Force max component initial, final = 0.110664 1.88365e-06 Final line search alpha, max atom move = 1 1.88365e-06 Iterations, force evaluations = 663 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2653 | 3.2653 | 3.2653 | 0.0 | 81.13 Neigh | 0.090686 | 0.090686 | 0.090686 | 0.0 | 2.25 Comm | 0.32227 | 0.32227 | 0.32227 | 0.0 | 8.01 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0012975 | 0.0012975 | 0.0012975 | 0.0 | 0.03 Other | | 0.3451 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 977675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977675 -10.705604 -10.705604 -1.8252032 -0.3643198 0.84079306 -5.952083 -10.705604 0 977700 -10.70562 -10.70562 1.0848279 1.5304038 0.67343715 1.0506426 -10.70562 0 977800 -10.705622 -10.705622 0.27587011 0.29410028 0.40821888 0.12529117 -10.705622 0 977900 -10.705622 -10.705622 0.013194896 0.011858257 0.011254824 0.016471607 -10.705622 0 978000 -10.705622 -10.705622 0.0069217112 0.013403745 0.0010057813 0.0063556071 -10.705622 0 978100 -10.705622 -10.705622 -0.00032376759 -0.00053227911 -0.00012404794 -0.00031497571 -10.705622 0 978200 -10.705622 -10.705622 0.00065523635 0.0018667585 -0.00050064971 0.0005996002 -10.705622 0 978223 -10.705622 -10.705622 0.00063325739 0.00026530609 0.0010075332 0.00062693286 -10.705622 0 Loop time of 3.25293 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7056039315 -10.7056223474 -10.7056223474 Force two-norm initial, final = 0.0161989 3.21943e-06 Force max component initial, final = 0.0156759 2.65326e-06 Final line search alpha, max atom move = 1 2.65326e-06 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6294 | 2.6294 | 2.6294 | 0.0 | 80.83 Neigh | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.03 Comm | 0.19497 | 0.19497 | 0.19497 | 0.0 | 5.99 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.03 Other | | 0.4263 | | | 13.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 978223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978223 -10.698174 -10.698174 11.50336 -3.2700444 0.097264614 37.68286 -10.698174 0 978300 -10.698808 -10.698808 -1.0802535 -1.7362099 -2.8551478 1.3505973 -10.698808 0 978400 -10.698813 -10.698813 -0.15131863 -0.17385497 -0.10113154 -0.17896937 -10.698813 0 978500 -10.698814 -10.698814 -0.29543554 -0.19154287 -0.56954455 -0.12521921 -10.698814 0 978600 -10.698817 -10.698817 0.058103813 0.0082495419 0.02651325 0.13954865 -10.698817 0 978700 -10.698817 -10.698817 0.025332764 0.042431569 0.031308137 0.002258587 -10.698817 0 978800 -10.698817 -10.698817 -0.0076623844 -0.013611393 -0.020360127 0.010984367 -10.698817 0 978900 -10.698817 -10.698817 -0.011898041 0.0050801718 0.032521348 -0.073295644 -10.698817 0 979000 -10.698817 -10.698817 0.00072568126 0.001751541 0.0014908265 -0.0010653237 -10.698817 0 979100 -10.698817 -10.698817 0.00047466011 0.00063757861 0.00067977956 0.00010662217 -10.698817 0 979101 -10.698817 -10.698817 -0.00032136229 -2.2360641e-05 0.00015797829 -0.0010997045 -10.698817 0 Loop time of 5.32394 on 1 procs for 878 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.698174471 -10.6988173236 -10.6988173236 Force two-norm initial, final = 0.101724 2.95365e-06 Force max component initial, final = 0.0992357 2.89595e-06 Final line search alpha, max atom move = 1 2.89595e-06 Iterations, force evaluations = 878 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5278 | 4.5278 | 4.5278 | 0.0 | 85.05 Neigh | 0.091452 | 0.091452 | 0.091452 | 0.0 | 1.72 Comm | 0.14642 | 0.14642 | 0.14642 | 0.0 | 2.75 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.01 Modify | 0.038431 | 0.038431 | 0.038431 | 0.0 | 0.72 Other | | 0.5195 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 979101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979101 -10.692539 -10.692539 10.110969 -2.7487036 0.26298626 32.818626 -10.692539 0 979200 -10.693028 -10.693028 -0.20156273 0.068409321 -0.89435932 0.2212618 -10.693028 0 979300 -10.69303 -10.69303 -0.06602116 -0.025316204 -0.046423778 -0.1263235 -10.69303 0 979400 -10.69303 -10.69303 0.010775949 0.047830398 -0.01640164 0.00089908704 -10.69303 0 979500 -10.69303 -10.69303 -0.00092116972 0.007670991 -0.014679428 0.0042449279 -10.69303 0 979600 -10.69303 -10.69303 -0.007230882 -0.0049177734 -0.0072915389 -0.0094833337 -10.69303 0 979700 -10.69303 -10.69303 -0.0021257126 -0.0018629684 -0.0031973259 -0.0013168435 -10.69303 0 979800 -10.69303 -10.69303 -0.00023713143 -0.00082561388 -0.0001249066 0.0002391262 -10.69303 0 979900 -10.69303 -10.69303 0.00016320211 -0.00011585385 0.00024798253 0.00035747766 -10.69303 0 979917 -10.69303 -10.69303 5.8814659e-06 3.1427603e-06 2.5983828e-06 1.1903254e-05 -10.69303 0 Loop time of 4.92786 on 1 procs for 816 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6925387655 -10.6930298476 -10.6930298476 Force two-norm initial, final = 0.0885716 4.1171e-08 Force max component initial, final = 0.0864702 3.13626e-08 Final line search alpha, max atom move = 0.5 1.56813e-08 Iterations, force evaluations = 816 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0354 | 4.0354 | 4.0354 | 0.0 | 81.89 Neigh | 0.053726 | 0.053726 | 0.053726 | 0.0 | 1.09 Comm | 0.23401 | 0.23401 | 0.23401 | 0.0 | 4.75 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.022026 | 0.022026 | 0.022026 | 0.0 | 0.45 Other | | 0.5825 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 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 : 979917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979917 -10.687924 -10.687924 8.0237953 -2.8881812 0.28093254 26.678635 -10.687924 0 980000 -10.688255 -10.688255 -0.041319657 0.28771318 -0.085715497 -0.32595665 -10.688255 0 980100 -10.688257 -10.688257 -0.075876441 -0.10838747 -0.26267378 0.14343192 -10.688257 0 980200 -10.688259 -10.688259 0.010496898 0.0099204828 -0.27678654 0.29835675 -10.688259 0 980300 -10.688261 -10.688261 -0.036603698 -0.020072925 -0.072326867 -0.017411302 -10.688261 0 980400 -10.688261 -10.688261 -0.018501244 0.0064193679 -0.057994587 -0.0039285114 -10.688261 0 980500 -10.688261 -10.688261 -1.4797435e-05 -0.00054545325 -0.002609774 0.003110835 -10.688261 0 980600 -10.688261 -10.688261 0.00034805564 0.00026474507 -1.9396914e-05 0.00079881878 -10.688261 0 980682 -10.688261 -10.688261 3.5353874e-05 8.7824243e-05 -2.8556203e-05 4.6793581e-05 -10.688261 0 Loop time of 4.598 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6879236152 -10.6882613544 -10.6882613544 Force two-norm initial, final = 0.0722262 3.20745e-07 Force max component initial, final = 0.0703259 2.3161e-07 Final line search alpha, max atom move = 0.5 1.15805e-07 Iterations, force evaluations = 765 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7377 | 3.7377 | 3.7377 | 0.0 | 81.29 Neigh | 0.070794 | 0.070794 | 0.070794 | 0.0 | 1.54 Comm | 0.14613 | 0.14613 | 0.14613 | 0.0 | 3.18 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0014796 | 0.0014796 | 0.0014796 | 0.0 | 0.03 Other | | 0.6417 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 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 : 980682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980682 -10.684256 -10.684256 6.3678553 -2.4864837 0.28505303 21.304996 -10.684256 0 980700 -10.684451 -10.684451 1.3412767 0.71049583 2.4132306 0.90010377 -10.684451 0 980800 -10.684473 -10.684473 0.2457404 0.09911974 0.22785147 0.41024999 -10.684473 0 980900 -10.684475 -10.684475 -0.13082668 -0.14003279 -0.0015635489 -0.25088371 -10.684475 0 981000 -10.684476 -10.684476 -0.21907313 -0.25543284 -0.34796726 -0.053819299 -10.684476 0 981100 -10.684478 -10.684478 0.024721451 -0.097208826 0.26500812 -0.093634943 -10.684478 0 981200 -10.684478 -10.684478 0.067894467 0.13171306 0.056203223 0.015767117 -10.684478 0 981300 -10.684478 -10.684478 0.024576539 0.03609549 0.014723117 0.02291101 -10.684478 0 981400 -10.684478 -10.684478 0.0025699151 0.0082911881 0.0090830104 -0.0096644532 -10.684478 0 981500 -10.684478 -10.684478 0.0015402981 0.0029535732 0.0026328802 -0.00096555918 -10.684478 0 981519 -10.684478 -10.684478 0.00072483832 0.0014567804 0.0018282222 -0.0011104876 -10.684478 0 Loop time of 4.99922 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6842563761 -10.6844780363 -10.6844780363 Force two-norm initial, final = 0.0577431 7.74497e-06 Force max component initial, final = 0.0561829 4.82253e-06 Final line search alpha, max atom move = 1 4.82253e-06 Iterations, force evaluations = 837 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2165 | 4.2165 | 4.2165 | 0.0 | 84.34 Neigh | 0.004302 | 0.004302 | 0.004302 | 0.0 | 0.09 Comm | 0.11138 | 0.11138 | 0.11138 | 0.0 | 2.23 Output | 0.020678 | 0.020678 | 0.020678 | 0.0 | 0.41 Modify | 0.0015891 | 0.0015891 | 0.0015891 | 0.0 | 0.03 Other | | 0.6447 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 981519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981519 -10.681492 -10.681492 4.7717805 -1.9863412 0.25621408 16.045469 -10.681492 0 981600 -10.681618 -10.681618 -0.3395009 -0.48015892 -0.1012371 -0.43710668 -10.681618 0 981700 -10.681619 -10.681619 0.0060788277 0.0057485609 0.017584142 -0.0050962198 -10.681619 0 981800 -10.681619 -10.681619 -0.00065503056 -0.0025263628 -0.00057260132 0.0011338724 -10.681619 0 981880 -10.681619 -10.681619 2.8623893e-05 2.8604205e-05 3.2008938e-05 2.5258537e-05 -10.681619 0 Loop time of 2.1674 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.6814921101 -10.681619104 -10.681619104 Force two-norm initial, final = 0.0435368 4.19295e-07 Force max component initial, final = 0.0423269 8.44554e-08 Final line search alpha, max atom move = 0.5 4.22277e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8138 | 1.8138 | 1.8138 | 0.0 | 83.68 Neigh | 0.023596 | 0.023596 | 0.023596 | 0.0 | 1.09 Comm | 0.053763 | 0.053763 | 0.053763 | 0.0 | 2.48 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.021016 | 0.021016 | 0.021016 | 0.0 | 0.97 Other | | 0.2551 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981880 -10.679588 -10.679588 3.626644 -0.91087094 0.34128023 11.449523 -10.679588 0 981900 -10.679646 -10.679646 -0.10936648 -0.032264541 0.033925744 -0.32976065 -10.679646 0 982000 -10.679652 -10.679652 0.0033598722 0.041693633 0.00064816452 -0.032262181 -10.679652 0 982100 -10.679652 -10.679652 0.0088551297 -0.006214712 -0.005071542 0.037851643 -10.679652 0 982200 -10.679652 -10.679652 0.00027712228 -0.00065978331 -0.0005983249 0.002089475 -10.679652 0 982300 -10.679652 -10.679652 -0.00011681723 -0.00035280742 0.00010709349 -0.00010473777 -10.679652 0 982303 -10.679652 -10.679652 9.7691563e-05 4.574665e-05 0.00014804281 9.9285232e-05 -10.679652 0 Loop time of 2.56886 on 1 procs for 423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.679587786 -10.6796524897 -10.6796524897 Force two-norm initial, final = 0.0309276 5.58843e-07 Force max component initial, final = 0.0302105 3.90686e-07 Final line search alpha, max atom move = 1 3.90686e-07 Iterations, force evaluations = 423 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2594 | 2.2594 | 2.2594 | 0.0 | 87.96 Neigh | 0.026805 | 0.026805 | 0.026805 | 0.0 | 1.04 Comm | 0.056314 | 0.056314 | 0.056314 | 0.0 | 2.19 Output | 0.020595 | 0.020595 | 0.020595 | 0.0 | 0.80 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.03 Other | | 0.2049 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 Neighbor list builds = 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 : 982303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982303 -10.678519 -10.678519 1.8259017 -0.89990107 0.067967271 6.3096389 -10.678519 0 982400 -10.67854 -10.67854 0.049566805 0.045058593 0.073462832 0.030178991 -10.67854 0 982500 -10.67854 -10.67854 0.0046012068 0.026795929 -0.027555899 0.014563591 -10.67854 0 982600 -10.67854 -10.67854 -5.7819482e-05 0.00013782216 -0.0014222009 0.0011109203 -10.67854 0 982700 -10.67854 -10.67854 -0.00049479112 4.3762755e-05 -0.00099272014 -0.00053541598 -10.67854 0 982800 -10.67854 -10.67854 -0.00010535394 -2.1979509e-05 1.5036198e-05 -0.00030911851 -10.67854 0 982900 -10.67854 -10.67854 -7.8085337e-05 -0.00016061685 -0.0001516055 7.7966344e-05 -10.67854 0 983000 -10.67854 -10.67854 -6.1638284e-06 -1.9386918e-07 -1.9180133e-06 -1.6379603e-05 -10.67854 0 983009 -10.67854 -10.67854 -1.4882429e-09 4.2374912e-08 -1.3271641e-07 8.5876774e-08 -10.67854 0 Loop time of 4.21423 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.678519348 -10.6785399971 -10.6785399971 Force two-norm initial, final = 0.0171631 9.38106e-09 Force max component initial, final = 0.0166516 2.87874e-09 Final line search alpha, max atom move = 0.5 1.43937e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.468 | 3.468 | 3.468 | 0.0 | 82.29 Neigh | 0.019517 | 0.019517 | 0.019517 | 0.0 | 0.46 Comm | 0.1271 | 0.1271 | 0.1271 | 0.0 | 3.02 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0013964 | 0.0013964 | 0.0013964 | 0.0 | 0.03 Other | | 0.598 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 Neighbor list builds = 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 : 983009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983009 -10.678267 -10.678267 0.36513414 -0.37410112 -0.009477836 1.4789814 -10.678267 0 983100 -10.678269 -10.678269 -0.00619409 0.042156886 -0.036788805 -0.023950351 -10.678269 0 983200 -10.678269 -10.678269 0.019587705 0.0078528955 0.034818013 0.016092207 -10.678269 0 983300 -10.678269 -10.678269 0.00010158848 0.0015906274 -0.0026157597 0.0013298978 -10.678269 0 983400 -10.678269 -10.678269 -0.0013709322 -8.1397779e-05 0.00082311598 -0.0048545149 -10.678269 0 983500 -10.678269 -10.678269 -0.00057220902 0.00097576803 -0.00079675977 -0.0018956353 -10.678269 0 983600 -10.678269 -10.678269 -0.00022910499 0.00034289092 -0.00075463806 -0.00027556781 -10.678269 0 983700 -10.678269 -10.678269 -0.00050456227 -0.00027747919 -0.0015883546 0.00035214704 -10.678269 0 983750 -10.678269 -10.678269 -1.1507086e-06 7.157975e-06 -7.8685045e-06 -2.7415964e-06 -10.678269 0 Loop time of 4.40249 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6782671405 -10.6782690608 -10.6782690608 Force two-norm initial, final = 0.00415637 2.59749e-07 Force max component initial, final = 0.00390351 5.72905e-08 Final line search alpha, max atom move = 0.5 2.86453e-08 Iterations, force evaluations = 741 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7571 | 3.7571 | 3.7571 | 0.0 | 85.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099436 | 0.099436 | 0.099436 | 0.0 | 2.26 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0014811 | 0.0014811 | 0.0014811 | 0.0 | 0.03 Other | | 0.5442 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983750 -10.678833 -10.678833 -0.76427057 0.7084245 0.065281387 -3.0665176 -10.678833 0 983800 -10.678839 -10.678839 0.13861112 0.17278711 0.05895864 0.18408761 -10.678839 0 983900 -10.678839 -10.678839 0.044785516 0.075914218 0.065076373 -0.0066340433 -10.678839 0 984000 -10.678839 -10.678839 -0.0011014307 -0.0027516884 0.010486832 -0.011039436 -10.678839 0 984100 -10.678839 -10.678839 -0.00071249127 0.00082914312 -0.000732619 -0.0022339979 -10.678839 0 984111 -10.678839 -10.678839 -2.8933301e-05 -3.2801233e-05 -2.8375352e-05 -2.5623317e-05 -10.678839 0 Loop time of 2.18312 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.6788332365 -10.6788389348 -10.6788389348 Force two-norm initial, final = 0.00849169 5.63091e-07 Force max component initial, final = 0.00809371 1.17439e-07 Final line search alpha, max atom move = 0.5 5.87196e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9052 | 1.9052 | 1.9052 | 0.0 | 87.27 Neigh | 0.021458 | 0.021458 | 0.021458 | 0.0 | 0.98 Comm | 0.074039 | 0.074039 | 0.074039 | 0.0 | 3.39 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.03 Other | | 0.1816 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 984111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984111 -10.680217 -10.680217 -2.4600203 0.65255495 -0.1813328 -7.8512831 -10.680217 0 984200 -10.680249 -10.680249 0.019263216 -0.021921961 -0.033467236 0.11317885 -10.680249 0 984300 -10.680249 -10.680249 0.080294467 0.13988484 0.015594053 0.085404511 -10.680249 0 984400 -10.680249 -10.680249 0.020560525 0.027353856 0.014307187 0.020020533 -10.680249 0 984500 -10.680249 -10.680249 0.0010525954 0.0040049801 -0.016366354 0.01551916 -10.680249 0 984600 -10.680249 -10.680249 -0.0078935167 -0.014055496 -0.0031470296 -0.0064780241 -10.680249 0 984700 -10.680249 -10.680249 -0.00097472029 0.0033966513 -0.0036579057 -0.0026629065 -10.680249 0 984773 -10.680249 -10.680249 0.0003505816 -0.00037647678 0.00080057136 0.00062765022 -10.680249 0 Loop time of 3.9542 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 = -10.6802166104 -10.6802494919 -10.6802494919 Force two-norm initial, final = 0.0212164 2.90586e-06 Force max component initial, final = 0.0207216 2.11267e-06 Final line search alpha, max atom move = 1 2.11267e-06 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5417 | 3.5417 | 3.5417 | 0.0 | 89.57 Neigh | 0.018358 | 0.018358 | 0.018358 | 0.0 | 0.46 Comm | 0.084873 | 0.084873 | 0.084873 | 0.0 | 2.15 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.042034 | 0.042034 | 0.042034 | 0.0 | 1.06 Other | | 0.267 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984773 -10.682453 -10.682453 -3.6501489 1.1703446 -0.10610334 -12.014688 -10.682453 0 984800 -10.682524 -10.682524 -1.5988286 -1.9485906 -0.83035104 -2.0175442 -10.682524 0 984900 -10.68253 -10.68253 0.24548714 0.3788409 0.023605446 0.33401507 -10.68253 0 985000 -10.68253 -10.68253 0.073683756 0.17308256 -0.0050109433 0.05297965 -10.68253 0 985100 -10.682531 -10.682531 0.088237187 0.033855378 0.12660622 0.10424997 -10.682531 0 985200 -10.682531 -10.682531 0.011665653 -0.097558164 0.1034278 0.029127325 -10.682531 0 985300 -10.682531 -10.682531 0.0016164628 0.0036253709 0.00041195665 0.00081206091 -10.682531 0 985400 -10.682531 -10.682531 0.00026679514 -0.00046711984 0.0018527684 -0.00058526312 -10.682531 0 985500 -10.682531 -10.682531 1.1976862e-05 2.5390771e-05 1.3919523e-05 -3.379707e-06 -10.682531 0 985519 -10.682531 -10.682531 -9.3565105e-05 -9.7988127e-05 -7.5323411e-05 -0.00010738378 -10.682531 0 Loop time of 4.47932 on 1 procs for 746 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.682452668 -10.6825313656 -10.6825313656 Force two-norm initial, final = 0.0325162 4.72111e-07 Force max component initial, final = 0.0317057 2.83374e-07 Final line search alpha, max atom move = 0.5 1.41687e-07 Iterations, force evaluations = 746 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8151 | 3.8151 | 3.8151 | 0.0 | 85.17 Neigh | 0.020733 | 0.020733 | 0.020733 | 0.0 | 0.46 Comm | 0.12857 | 0.12857 | 0.12857 | 0.0 | 2.87 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.03 Other | | 0.5132 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985519 -10.685564 -10.685564 -4.9186768 1.7634894 -0.0870613 -16.432459 -10.685564 0 985600 -10.685714 -10.685714 0.69604571 1.0398773 -0.093785789 1.1420456 -10.685714 0 985700 -10.685714 -10.685714 -0.025409271 -0.033063355 -0.034327938 -0.0088365206 -10.685714 0 985800 -10.685714 -10.685714 -0.017156658 -0.01261514 -0.012625137 -0.026229699 -10.685714 0 985900 -10.685714 -10.685714 -0.0029664296 -0.003811187 -0.0015152008 -0.003572901 -10.685714 0 986000 -10.685714 -10.685714 -0.0093702911 -0.014267603 -0.0034603339 -0.010382936 -10.685714 0 986023 -10.685714 -10.685714 -0.00011428799 0.0003599003 -0.00074208697 3.9322712e-05 -10.685714 0 Loop time of 3.03785 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 = -10.6855638318 -10.6857141062 -10.6857141062 Force two-norm initial, final = 0.0444997 2.33419e-06 Force max component initial, final = 0.0433552 1.95743e-06 Final line search alpha, max atom move = 1 1.95743e-06 Iterations, force evaluations = 504 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5096 | 2.5096 | 2.5096 | 0.0 | 82.61 Neigh | 0.047145 | 0.047145 | 0.047145 | 0.0 | 1.55 Comm | 0.1323 | 0.1323 | 0.1323 | 0.0 | 4.36 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.017215 | 0.017215 | 0.017215 | 0.0 | 0.57 Other | | 0.3314 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 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 : 986023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986023 -10.689591 -10.689591 -6.2686285 2.1293483 -0.11137177 -20.823862 -10.689591 0 986100 -10.689832 -10.689832 -0.08885275 -0.72463334 -0.12204168 0.58011677 -10.689832 0 986200 -10.689834 -10.689834 -0.10828398 -0.058360898 -0.17337193 -0.093119096 -10.689834 0 986300 -10.689834 -10.689834 -0.027880063 -0.00090174954 -0.050652473 -0.032085967 -10.689834 0 986400 -10.689834 -10.689834 -0.00028781314 -0.00070352802 0.00036329942 -0.00052321081 -10.689834 0 986500 -10.689834 -10.689834 -0.00016907841 -0.00018226565 -0.00083964078 0.00051467122 -10.689834 0 986600 -10.689834 -10.689834 3.2860469e-06 4.052529e-06 3.450697e-06 2.3549148e-06 -10.689834 0 986700 -10.689834 -10.689834 -8.1335821e-07 4.2106519e-07 -1.433642e-06 -1.4274978e-06 -10.689834 0 986732 -10.689834 -10.689834 6.5324866e-10 1.7929701e-08 1.7097258e-08 -3.3067213e-08 -10.689834 0 Loop time of 4.29334 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6895909567 -10.6898337197 -10.6898337197 Force two-norm initial, final = 0.056351 2.58457e-10 Force max component initial, final = 0.0549261 8.72191e-11 Final line search alpha, max atom move = 0.5 4.36096e-11 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5626 | 3.5626 | 3.5626 | 0.0 | 82.98 Neigh | 0.047501 | 0.047501 | 0.047501 | 0.0 | 1.11 Comm | 0.2217 | 0.2217 | 0.2217 | 0.0 | 5.16 Output | 0.016587 | 0.016587 | 0.016587 | 0.0 | 0.39 Modify | 0.042222 | 0.042222 | 0.042222 | 0.0 | 0.98 Other | | 0.4028 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 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 : 986732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986732 -10.694582 -10.694582 -7.8068038 2.3245404 -0.25216087 -25.492791 -10.694582 0 986800 -10.694935 -10.694935 -0.14784584 -0.48750998 0.623778 -0.57980553 -10.694935 0 986900 -10.694943 -10.694943 -0.13035231 -0.12279251 -0.25143667 -0.016827744 -10.694943 0 987000 -10.694943 -10.694943 -0.0040368847 -0.0087035262 0.0022023488 -0.0056094766 -10.694943 0 987095 -10.694943 -10.694943 3.7190514e-07 -7.8636969e-05 -8.0661851e-05 0.00016041454 -10.694943 0 Loop time of 2.23878 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.6945818255 -10.6949432865 -10.6949432865 Force two-norm initial, final = 0.0688746 5.82539e-07 Force max component initial, final = 0.0672176 4.22968e-07 Final line search alpha, max atom move = 0.5 2.11484e-07 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8627 | 1.8627 | 1.8627 | 0.0 | 83.20 Neigh | 0.07287 | 0.07287 | 0.07287 | 0.0 | 3.25 Comm | 0.10783 | 0.10783 | 0.10783 | 0.0 | 4.82 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.03 Other | | 0.1945 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 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 : 987095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987095 -10.700574 -10.700574 -8.993748 2.6857254 -0.1795436 -29.487426 -10.700574 0 987100 -10.700893 -10.700893 4.4187319 5.8841631 7.463952 -0.091919397 -10.700893 0 987200 -10.701055 -10.701055 0.15545857 0.47828708 0.14708235 -0.15899372 -10.701055 0 987300 -10.701059 -10.701059 -0.029515822 -0.03280145 -0.0099634302 -0.045782585 -10.701059 0 987400 -10.701059 -10.701059 0.015722165 -0.013170469 0.037995406 0.022341559 -10.701059 0 987500 -10.701059 -10.701059 -6.6508345e-05 0.00020426496 -0.00032425925 -7.9530749e-05 -10.701059 0 987537 -10.701059 -10.701059 0.00072645578 0.001016041 -0.00046498195 0.0016283083 -10.701059 0 Loop time of 2.75118 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 = -10.7005744308 -10.701059014 -10.701059014 Force two-norm initial, final = 0.0796601 5.22602e-06 Force max component initial, final = 0.0777173 4.29164e-06 Final line search alpha, max atom move = 1 4.29164e-06 Iterations, force evaluations = 442 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.255 | 2.255 | 2.255 | 0.0 | 81.97 Neigh | 0.1403 | 0.1403 | 0.1403 | 0.0 | 5.10 Comm | 0.11505 | 0.11505 | 0.11505 | 0.0 | 4.18 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.021237 | 0.021237 | 0.021237 | 0.0 | 0.77 Other | | 0.2194 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 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 : 987537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987537 -10.707539 -10.707539 -10.158844 2.5513694 -0.0015520824 -33.026351 -10.707539 0 987600 -10.708138 -10.708138 0.13277372 3.2289956 -1.3988258 -1.4318485 -10.708138 0 987700 -10.708155 -10.708155 0.062833638 0.068070198 -0.010758976 0.13118969 -10.708155 0 987800 -10.708156 -10.708156 0.00074362528 3.8997987e-05 -0.0035038731 0.005695751 -10.708156 0 987898 -10.708156 -10.708156 -7.5234276e-05 -0.0001540555 0.00029431964 -0.00036596696 -10.708156 0 Loop time of 2.23927 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 = -10.7075386678 -10.7081559193 -10.7081559193 Force two-norm initial, final = 0.089123 2.43137e-06 Force max component initial, final = 0.0870035 9.64117e-07 Final line search alpha, max atom move = 1 9.64117e-07 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7837 | 1.7837 | 1.7837 | 0.0 | 79.66 Neigh | 0.11141 | 0.11141 | 0.11141 | 0.0 | 4.98 Comm | 0.075401 | 0.075401 | 0.075401 | 0.0 | 3.37 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.03 Other | | 0.268 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 25 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 : 987898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987898 -10.71538 -10.71538 -11.403312 1.8414263 0.1689731 -36.220335 -10.71538 0 987900 -10.715415 -10.715415 -3.6234307 -5.0605397 -5.136918 -0.6728344 -10.715415 0 988000 -10.716123 -10.716123 -0.87336542 -0.51304949 -1.8419263 -0.26512049 -10.716123 0 988100 -10.716126 -10.716126 0.027195847 -0.0052774987 0.046414604 0.040450435 -10.716126 0 988200 -10.716126 -10.716126 -0.0027731369 0.17447061 0.0039983373 -0.18678836 -10.716126 0 988300 -10.716126 -10.716126 -0.0023796385 -0.0033582886 -0.0065605429 0.0027799159 -10.716126 0 988400 -10.716126 -10.716126 -0.0076272447 -0.0087520108 -0.0026677846 -0.011461939 -10.716126 0 988500 -10.716126 -10.716126 -0.00048769831 0.0039422051 0.0015700235 -0.0069753234 -10.716126 0 988599 -10.716126 -10.716126 0.00015359549 -0.0006644535 0.00012092995 0.00100431 -10.716126 0 Loop time of 4.2918 on 1 procs for 701 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7153803689 -10.7161259446 -10.7161259446 Force two-norm initial, final = 0.0975593 3.70005e-06 Force max component initial, final = 0.095368 2.64446e-06 Final line search alpha, max atom move = 1 2.64446e-06 Iterations, force evaluations = 701 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5932 | 3.5932 | 3.5932 | 0.0 | 83.72 Neigh | 0.077103 | 0.077103 | 0.077103 | 0.0 | 1.80 Comm | 0.14039 | 0.14039 | 0.14039 | 0.0 | 3.27 Output | 0.020647 | 0.020647 | 0.020647 | 0.0 | 0.48 Modify | 0.00139 | 0.00139 | 0.00139 | 0.0 | 0.03 Other | | 0.459 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988599 -10.723909 -10.723909 -11.904289 1.2053843 0.84426353 -37.762515 -10.723909 0 988600 -10.723942 -10.723942 5.4441024 8.2281775 7.7883637 0.31576591 -10.723942 0 988700 -10.724724 -10.724724 0.13032554 0.30347589 0.0092279266 0.078272811 -10.724724 0 988800 -10.724729 -10.724729 0.058878583 0.034654333 0.05342522 0.088556195 -10.724729 0 988900 -10.72473 -10.72473 0.034312325 0.059003023 0.015246193 0.028687759 -10.72473 0 989000 -10.72473 -10.72473 0.011443611 0.0082453874 0.014142594 0.011942851 -10.72473 0 989100 -10.72473 -10.72473 -0.0014647003 0.007567007 0.0006170725 -0.01257818 -10.72473 0 989200 -10.72473 -10.72473 -0.00072547245 -0.00089717666 -0.00091348271 -0.00036575797 -10.72473 0 989227 -10.72473 -10.72473 -0.00011091647 7.0463294e-05 -8.4795815e-05 -0.00031841688 -10.72473 0 Loop time of 3.86293 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7239094132 -10.7247297059 -10.7247297059 Force two-norm initial, final = 0.101668 9.20524e-07 Force max component initial, final = 0.099373 8.37985e-07 Final line search alpha, max atom move = 1 8.37985e-07 Iterations, force evaluations = 628 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1034 | 3.1034 | 3.1034 | 0.0 | 80.34 Neigh | 0.11292 | 0.11292 | 0.11292 | 0.0 | 2.92 Comm | 0.2801 | 0.2801 | 0.2801 | 0.0 | 7.25 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.03 Other | | 0.3651 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989227 -10.732711 -10.732711 -11.742099 0.10374642 1.7881734 -37.118218 -10.732711 0 989300 -10.733514 -10.733514 1.2795349 2.1140238 0.65388439 1.0706967 -10.733514 0 989400 -10.733521 -10.733521 -0.025380741 -0.01942187 0.018486486 -0.07520684 -10.733521 0 989500 -10.733522 -10.733522 -0.02163014 -0.0040598533 0.031584002 -0.092414568 -10.733522 0 989600 -10.733522 -10.733522 -0.017063845 -0.013668257 -0.018427003 -0.019096276 -10.733522 0 989700 -10.733522 -10.733522 0.0022342457 0.0044793185 -0.00035098142 0.0025744001 -10.733522 0 989791 -10.733522 -10.733522 0.00034250591 0.00045723255 0.00044781611 0.00012246909 -10.733522 0 Loop time of 3.47817 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 = -10.7327108467 -10.7335216839 -10.7335216839 Force two-norm initial, final = 0.100019 1.94101e-06 Force max component initial, final = 0.0976228 1.20172e-06 Final line search alpha, max atom move = 1 1.20172e-06 Iterations, force evaluations = 564 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8925 | 2.8925 | 2.8925 | 0.0 | 83.16 Neigh | 0.11488 | 0.11488 | 0.11488 | 0.0 | 3.30 Comm | 0.16004 | 0.16004 | 0.16004 | 0.0 | 4.60 Output | 0.020556 | 0.020556 | 0.020556 | 0.0 | 0.59 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.03 Other | | 0.2891 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989791 -10.741136 -10.741136 -10.872813 -1.6705477 3.0557827 -34.003674 -10.741136 0 989800 -10.741607 -10.741607 -2.790447 0.99811173 -0.56748782 -8.801965 -10.741607 0 989900 -10.741818 -10.741818 -0.46743159 -1.3143549 -0.65497803 0.56703815 -10.741818 0 990000 -10.741826 -10.741826 -0.49326156 -0.54755696 -0.46037723 -0.4718505 -10.741826 0 990100 -10.741828 -10.741828 0.20248573 0.50072946 0.048891993 0.057835753 -10.741828 0 990200 -10.741831 -10.741831 -0.11562234 0.065153367 -0.16671245 -0.24530795 -10.741831 0 990300 -10.741831 -10.741831 -0.093238479 -0.11217216 -0.19192991 0.024386635 -10.741831 0 990400 -10.741831 -10.741831 0.022116991 0.0056807333 0.031581962 0.029088277 -10.741831 0 990500 -10.741831 -10.741831 0.01805823 -0.021733492 0.055040186 0.020867995 -10.741831 0 990600 -10.741831 -10.741831 1.2730793e-05 -6.1831925e-05 0.0001711392 -7.1114894e-05 -10.741831 0 990667 -10.741831 -10.741831 4.0769164e-05 0.00066734257 -0.000127785 -0.00041725007 -10.741831 0 Loop time of 5.43972 on 1 procs for 876 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7411356487 -10.7418309446 -10.7418309446 Force two-norm initial, final = 0.092037 2.10393e-06 Force max component initial, final = 0.0893832 1.75319e-06 Final line search alpha, max atom move = 1 1.75319e-06 Iterations, force evaluations = 876 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6055 | 4.6055 | 4.6055 | 0.0 | 84.66 Neigh | 0.14096 | 0.14096 | 0.14096 | 0.0 | 2.59 Comm | 0.12713 | 0.12713 | 0.12713 | 0.0 | 2.34 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.018023 | 0.018023 | 0.018023 | 0.0 | 0.33 Other | | 0.5478 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990667 -10.748326 -10.748326 -9.3003946 -3.75468 4.3370336 -28.483537 -10.748326 0 990700 -10.748741 -10.748741 -2.7154663 -2.531864 1.4805697 -7.0951047 -10.748741 0 990800 -10.748781 -10.748781 0.3757366 -0.34817785 1.3399643 0.13542331 -10.748781 0 990900 -10.748804 -10.748804 0.033974776 -0.16392383 -0.18319463 0.44904278 -10.748804 0 991000 -10.748806 -10.748806 0.20752364 0.17510401 0.033138879 0.41432804 -10.748806 0 991100 -10.748806 -10.748806 -0.022052021 -0.01310827 -0.029882726 -0.023165067 -10.748806 0 991200 -10.748806 -10.748806 -8.4797989e-05 0.0074772346 0.001439243 -0.0091708716 -10.748806 0 991300 -10.748806 -10.748806 0.00077884419 0.00038488969 -0.00629892 0.0082505629 -10.748806 0 991400 -10.748806 -10.748806 0.0010168196 0.00078911473 0.0012134104 0.0010479338 -10.748806 0 991500 -10.748806 -10.748806 -0.00010316297 -0.00022372699 8.9907124e-06 -9.475263e-05 -10.748806 0 991600 -10.748806 -10.748806 -3.8076423e-05 1.923801e-05 -9.1353901e-05 -4.2113377e-05 -10.748806 0 991615 -10.748806 -10.748806 2.8822886e-05 1.9059185e-06 5.4753958e-05 2.9808782e-05 -10.748806 0 Loop time of 5.7619 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7483257974 -10.7488060705 -10.7488060705 Force two-norm initial, final = 0.0781802 1.64347e-07 Force max component initial, final = 0.074838 1.43797e-07 Final line search alpha, max atom move = 1 1.43797e-07 Iterations, force evaluations = 948 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9432 | 4.9432 | 4.9432 | 0.0 | 85.79 Neigh | 0.050553 | 0.050553 | 0.050553 | 0.0 | 0.88 Comm | 0.16899 | 0.16899 | 0.16899 | 0.0 | 2.93 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.01 Modify | 0.001848 | 0.001848 | 0.001848 | 0.0 | 0.03 Other | | 0.597 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991615 -10.753406 -10.753406 -6.5304835 -5.9850568 6.0859119 -19.692306 -10.753406 0 991700 -10.753638 -10.753638 -0.048946455 -0.098101671 -0.0016288539 -0.047108838 -10.753638 0 991800 -10.753639 -10.753639 -0.015043771 -0.010969711 0.04569673 -0.079858331 -10.753639 0 991900 -10.753639 -10.753639 -0.0018166807 -0.00269495 -0.0018171142 -0.00093797778 -10.753639 0 992000 -10.753639 -10.753639 -1.8533796e-05 -4.2317979e-06 -2.2542986e-06 -4.9115293e-05 -10.753639 0 992093 -10.753639 -10.753639 -3.3669168e-08 2.6623474e-07 9.6416603e-07 -1.3314083e-06 -10.753639 0 Loop time of 2.94639 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7534063294 -10.7536385481 -10.7536385481 Force two-norm initial, final = 0.0576124 8.81864e-09 Force max component initial, final = 0.0517209 3.49721e-09 Final line search alpha, max atom move = 0.5 1.7486e-09 Iterations, force evaluations = 478 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4496 | 2.4496 | 2.4496 | 0.0 | 83.14 Neigh | 0.050653 | 0.050653 | 0.050653 | 0.0 | 1.72 Comm | 0.11166 | 0.11166 | 0.11166 | 0.0 | 3.79 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.03 Other | | 0.3334 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 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 : 992093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992093 -10.755788 -10.755788 -2.8738737 -7.7931033 7.8656697 -8.6941875 -10.755788 0 992100 -10.755827 -10.755827 0.036594242 0.31567454 0.20959215 -0.41548397 -10.755827 0 992200 -10.755843 -10.755843 0.32455021 0.32769399 0.20093739 0.44501927 -10.755843 0 992300 -10.755843 -10.755843 0.046702383 0.059891557 0.044664697 0.035550894 -10.755843 0 992400 -10.755843 -10.755843 0.062720425 0.12584824 0.079780566 -0.017467536 -10.755843 0 992500 -10.755844 -10.755844 -0.0030396069 -0.011066835 0.0037340645 -0.0017860506 -10.755844 0 992600 -10.755844 -10.755844 -0.00090992434 -0.00023227101 -0.0016475271 -0.0008499749 -10.755844 0 992700 -10.755844 -10.755844 -0.00067376626 -0.0017682644 -0.00021847638 -3.4557976e-05 -10.755844 0 992800 -10.755844 -10.755844 -2.5146655e-05 -2.4643134e-05 -2.587744e-05 -2.4919391e-05 -10.755844 0 992900 -10.755844 -10.755844 -1.5411844e-06 -2.9758482e-06 -3.6618211e-07 -1.281523e-06 -10.755844 0 992948 -10.755844 -10.755844 8.310777e-09 5.9611821e-08 3.8821601e-08 -7.3501091e-08 -10.755844 0 Loop time of 5.16085 on 1 procs for 855 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7557877636 -10.7558435806 -10.7558435806 Force two-norm initial, final = 0.037411 4.3733e-10 Force max component initial, final = 0.0228294 1.93009e-10 Final line search alpha, max atom move = 1 1.93009e-10 Iterations, force evaluations = 855 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3822 | 4.3822 | 4.3822 | 0.0 | 84.91 Neigh | 0.0043375 | 0.0043375 | 0.0043375 | 0.0 | 0.08 Comm | 0.11242 | 0.11242 | 0.11242 | 0.0 | 2.18 Output | 0.041137 | 0.041137 | 0.041137 | 0.0 | 0.80 Modify | 0.0016279 | 0.0016279 | 0.0016279 | 0.0 | 0.03 Other | | 0.6191 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992948 -10.755468 -10.755468 0.63791659 -9.106985 9.0882849 1.9324499 -10.755468 0 993000 -10.75548 -10.75548 0.30185043 0.32159583 0.46797842 0.11597705 -10.75548 0 993100 -10.75548 -10.75548 0.045830018 0.20854813 -0.0085907126 -0.062467364 -10.75548 0 993200 -10.75548 -10.75548 0.034422493 0.098066446 -0.035786727 0.040987761 -10.75548 0 993300 -10.75548 -10.75548 0.0041728937 -0.013930045 0.019719527 0.0067291996 -10.75548 0 993400 -10.75548 -10.75548 0.0022830284 0.00412578 0.00033448815 0.002388817 -10.75548 0 993500 -10.75548 -10.75548 -0.0041262781 -0.0045766641 -0.00040467605 -0.0073974942 -10.75548 0 993600 -10.75548 -10.75548 0.00038930189 0.00042421793 0.00044520799 0.00029847976 -10.75548 0 993652 -10.75548 -10.75548 6.6114765e-05 -2.090777e-05 0.00013525607 8.3995997e-05 -10.75548 0 Loop time of 4.2103 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7554682358 -10.7554803934 -10.7554803934 Force two-norm initial, final = 0.0342192 8.11634e-07 Force max component initial, final = 0.0239107 3.55047e-07 Final line search alpha, max atom move = 0.5 1.77524e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6718 | 3.6718 | 3.6718 | 0.0 | 87.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12646 | 0.12646 | 0.12646 | 0.0 | 3.00 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0014045 | 0.0014045 | 0.0014045 | 0.0 | 0.03 Other | | 0.4104 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993652 -10.753023 -10.753023 3.3511032 -9.918127 9.676 10.295436 -10.753023 0 993700 -10.753088 -10.753088 0.049730735 0.095245522 0.0057404216 0.04820626 -10.753088 0 993800 -10.75309 -10.75309 -0.020892155 0.011474843 -0.016137812 -0.058013496 -10.75309 0 993869 -10.75309 -10.75309 -0.00046856319 -0.00036909368 -0.00094237428 -9.4221612e-05 -10.75309 0 Loop time of 1.31696 on 1 procs for 217 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7530232216 -10.7530901333 -10.7530901333 Force two-norm initial, final = 0.0457612 3.49828e-06 Force max component initial, final = 0.0270316 2.47407e-06 Final line search alpha, max atom move = 1 2.47407e-06 Iterations, force evaluations = 217 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1039 | 1.1039 | 1.1039 | 0.0 | 83.82 Neigh | 0.0021751 | 0.0021751 | 0.0021751 | 0.0 | 0.17 Comm | 0.0648 | 0.0648 | 0.0648 | 0.0 | 4.92 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.03 Other | | 0.1456 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 993869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993869 -10.749339 -10.749339 5.014614 -9.7709245 9.2797184 15.535048 -10.749339 0 993900 -10.74947 -10.74947 -0.27023215 -0.33427639 0.52861042 -1.0050305 -10.74947 0 994000 -10.749476 -10.749476 0.075458007 0.10025363 0.033017449 0.093102942 -10.749476 0 994100 -10.749477 -10.749477 0.011513121 0.0094600331 0.0057655413 0.01931379 -10.749477 0 994200 -10.749477 -10.749477 0.029867972 -0.0078777168 0.039855063 0.057626569 -10.749477 0 994300 -10.749477 -10.749477 0.00012322433 -0.00012092122 -0.00010025524 0.00059084946 -10.749477 0 994400 -10.749477 -10.749477 -8.7001263e-06 -3.8350225e-06 1.2351532e-05 -3.4616889e-05 -10.749477 0 994500 -10.749477 -10.749477 -1.2978215e-07 -6.9179768e-07 -4.4568476e-07 7.48136e-07 -10.749477 0 994600 -10.749477 -10.749477 3.1299603e-08 -7.7630229e-09 -6.7401746e-09 1.0840201e-07 -10.749477 0 994629 -10.749477 -10.749477 -1.3653758e-08 -1.3886454e-08 1.5428807e-08 -4.2503627e-08 -10.749477 0 Loop time of 4.58727 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7493393744 -10.7494765681 -10.7494765681 Force two-norm initial, final = 0.0548358 1.40135e-10 Force max component initial, final = 0.0407939 1.11603e-10 Final line search alpha, max atom move = 1 1.11603e-10 Iterations, force evaluations = 760 1517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.87 | 3.87 | 3.87 | 0.0 | 84.36 Neigh | 0.043358 | 0.043358 | 0.043358 | 0.0 | 0.95 Comm | 0.21085 | 0.21085 | 0.21085 | 0.0 | 4.60 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0014799 | 0.0014799 | 0.0014799 | 0.0 | 0.03 Other | | 0.4613 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 994629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994629 -10.745205 -10.745205 5.7359024 -9.184268 8.4946302 17.897345 -10.745205 0 994700 -10.745373 -10.745373 0.36955324 0.1809665 0.76285547 0.16483776 -10.745373 0 994800 -10.745378 -10.745378 -0.15076559 -0.036819448 0.24413517 -0.65961248 -10.745378 0 994900 -10.745379 -10.745379 -0.036418883 0.093527719 -0.22447272 0.021688351 -10.745379 0 995000 -10.745379 -10.745379 -0.074762635 -0.11512963 -0.02833789 -0.080820383 -10.745379 0 995100 -10.74538 -10.74538 -0.0083114713 -0.015230718 -0.0097612878 5.7591828e-05 -10.74538 0 995200 -10.74538 -10.74538 0.0051600556 0.0031469154 0.0020933487 0.010239903 -10.74538 0 995300 -10.74538 -10.74538 0.00024897863 0.00088198146 0.00037875613 -0.0005138017 -10.74538 0 995336 -10.74538 -10.74538 8.8268973e-05 8.9442189e-05 8.6862841e-05 8.8501891e-05 -10.74538 0 Loop time of 4.29144 on 1 procs for 707 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7452053946 -10.7453795462 -10.7453795462 Force two-norm initial, final = 0.058373 5.76319e-07 Force max component initial, final = 0.0470055 2.35009e-07 Final line search alpha, max atom move = 0.5 1.17504e-07 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6379 | 3.6379 | 3.6379 | 0.0 | 84.77 Neigh | 0.072253 | 0.072253 | 0.072253 | 0.0 | 1.68 Comm | 0.16468 | 0.16468 | 0.16468 | 0.0 | 3.84 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.062541 | 0.062541 | 0.062541 | 0.0 | 1.46 Other | | 0.3539 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 995336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995336 -10.741226 -10.741226 5.8645788 -7.3924781 7.2614071 17.724807 -10.741226 0 995400 -10.741382 -10.741382 -0.30567177 -0.51770968 -0.3835092 -0.015796421 -10.741382 0 995500 -10.741393 -10.741393 0.092262165 -0.0036262014 0.27098824 0.0094244599 -10.741393 0 995600 -10.741394 -10.741394 0.05142108 -0.1088059 0.15180407 0.11126507 -10.741394 0 995700 -10.741394 -10.741394 0.23052352 0.24526763 0.17335535 0.27294758 -10.741394 0 995800 -10.741395 -10.741395 -0.012352225 -0.010044432 -0.0053188912 -0.021693353 -10.741395 0 995885 -10.741395 -10.741395 -5.2067418e-05 1.3835043e-05 -0.00019269202 2.2654722e-05 -10.741395 0 Loop time of 3.3173 on 1 procs for 549 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7412264497 -10.7413945614 -10.7413945614 Force two-norm initial, final = 0.054989 6.98088e-07 Force max component initial, final = 0.0465618 5.06245e-07 Final line search alpha, max atom move = 1 5.06245e-07 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8716 | 2.8716 | 2.8716 | 0.0 | 86.56 Neigh | 0.043291 | 0.043291 | 0.043291 | 0.0 | 1.30 Comm | 0.060787 | 0.060787 | 0.060787 | 0.0 | 1.83 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.03 Other | | 0.3404 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995885 -10.737792 -10.737792 5.0483307 -5.9293476 5.5919669 15.482373 -10.737792 0 995900 -10.737896 -10.737896 -0.31778376 -1.2589429 0.10411754 0.20147413 -10.737896 0 996000 -10.737918 -10.737918 -0.0092829476 -0.5581256 -0.012607125 0.54288389 -10.737918 0 996100 -10.73792 -10.73792 0.0021720425 -0.10563809 0.12572108 -0.013566863 -10.73792 0 996200 -10.73792 -10.73792 -0.044593616 0.042238926 -0.035874817 -0.14014496 -10.73792 0 996300 -10.73792 -10.73792 -0.0016364369 0.0045776148 0.046703547 -0.056190473 -10.73792 0 996400 -10.73792 -10.73792 -0.012326444 -0.011494885 -0.0055910019 -0.019893446 -10.73792 0 996500 -10.73792 -10.73792 -0.00021448385 -0.0008367065 -0.00031459119 0.00050784616 -10.73792 0 996600 -10.73792 -10.73792 1.0656282e-05 7.157684e-05 -7.1802876e-06 -3.2427706e-05 -10.73792 0 996700 -10.73792 -10.73792 -9.1361039e-06 -5.1507079e-06 -9.3816037e-06 -1.2876e-05 -10.73792 0 996800 -10.73792 -10.73792 2.3437874e-06 1.0515532e-06 4.0053644e-06 1.9744447e-06 -10.73792 0 996805 -10.73792 -10.73792 -2.8521128e-07 -1.6558309e-08 -2.5141781e-09 -8.3656134e-07 -10.73792 0 Loop time of 5.49335 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 = -10.7377922029 -10.7379202671 -10.7379202671 Force two-norm initial, final = 0.0469105 2.59068e-09 Force max component initial, final = 0.0406797 2.19794e-09 Final line search alpha, max atom move = 1 2.19794e-09 Iterations, force evaluations = 920 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.71 | 4.71 | 4.71 | 0.0 | 85.74 Neigh | 0.025803 | 0.025803 | 0.025803 | 0.0 | 0.47 Comm | 0.17545 | 0.17545 | 0.17545 | 0.0 | 3.19 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.01 Modify | 0.0017583 | 0.0017583 | 0.0017583 | 0.0 | 0.03 Other | | 0.58 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996805 -10.735136 -10.735136 4.1111283 -4.1798742 4.1344228 12.378836 -10.735136 0 996900 -10.735216 -10.735216 -0.13101815 -0.13076225 -0.062210267 -0.20008193 -10.735216 0 997000 -10.735217 -10.735217 -0.15662166 -0.12711813 -0.18332868 -0.15941816 -10.735217 0 997100 -10.735217 -10.735217 -0.034075424 -0.037807236 -0.038586566 -0.025832469 -10.735217 0 997200 -10.735217 -10.735217 -0.0013586363 -0.0007884032 -0.0028061322 -0.00048137358 -10.735217 0 997300 -10.735217 -10.735217 9.2624799e-05 -0.00093559139 0.0014546813 -0.00024121556 -10.735217 0 997381 -10.735217 -10.735217 4.3811835e-06 4.4591712e-06 6.703171e-06 1.9812083e-06 -10.735217 0 Loop time of 3.44203 on 1 procs for 576 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7351360172 -10.7352168072 -10.7352168072 Force two-norm initial, final = 0.0367536 2.8186e-08 Force max component initial, final = 0.0325313 1.76178e-08 Final line search alpha, max atom move = 1 1.76178e-08 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8 | 2.8 | 2.8 | 0.0 | 81.35 Neigh | 0.0032701 | 0.0032701 | 0.0032701 | 0.0 | 0.10 Comm | 0.2002 | 0.2002 | 0.2002 | 0.0 | 5.82 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.03 Other | | 0.4373 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 997381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997381 -10.733388 -10.733388 2.9317527 -2.3989559 2.6327803 8.5614339 -10.733388 0 997400 -10.733422 -10.733422 -0.82051717 -2.0078502 -0.14407314 -0.30962813 -10.733422 0 997500 -10.733426 -10.733426 -0.0044048932 -0.046042111 -0.01723138 0.050058811 -10.733426 0 997600 -10.733426 -10.733426 0.00044051915 0.0024634513 -0.0021268 0.00098490613 -10.733426 0 997660 -10.733426 -10.733426 0.00015165236 3.2748241e-05 0.00021805733 0.0002041515 -10.733426 0 Loop time of 1.67 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 = -10.7333884781 -10.7334262055 -10.7334262055 Force two-norm initial, final = 0.0248676 1.20054e-06 Force max component initial, final = 0.0225027 5.73192e-07 Final line search alpha, max atom move = 1 5.73192e-07 Iterations, force evaluations = 279 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4354 | 1.4354 | 1.4354 | 0.0 | 85.95 Neigh | 0.0021567 | 0.0021567 | 0.0021567 | 0.0 | 0.13 Comm | 0.030436 | 0.030436 | 0.030436 | 0.0 | 1.82 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.03 Other | | 0.2014 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997660 -10.732629 -10.732629 1.2030146 -1.185212 1.1591114 3.6351445 -10.732629 0 997700 -10.732637 -10.732637 -0.37450475 0.004369861 -0.61500124 -0.51288286 -10.732637 0 997800 -10.732637 -10.732637 -0.016980477 -0.019953132 -0.02105468 -0.0099336205 -10.732637 0 997900 -10.732638 -10.732638 0.0015902114 -0.0014362786 -0.0023749141 0.0085818269 -10.732638 0 998000 -10.732638 -10.732638 0.0015228801 0.0016914013 0.0018901212 0.00098711782 -10.732638 0 998086 -10.732638 -10.732638 -0.00059454165 -0.0016489217 0.0008283299 -0.00096303319 -10.732638 0 Loop time of 2.52506 on 1 procs for 426 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7326286177 -10.7326375233 -10.7326375233 Force two-norm initial, final = 0.0107533 5.70591e-06 Force max component initial, final = 0.00955564 4.33479e-06 Final line search alpha, max atom move = 1 4.33479e-06 Iterations, force evaluations = 426 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.858 | 1.858 | 1.858 | 0.0 | 73.58 Neigh | 0.0021484 | 0.0021484 | 0.0021484 | 0.0 | 0.09 Comm | 0.19013 | 0.19013 | 0.19013 | 0.0 | 7.53 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.03 Other | | 0.4739 | | | 18.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 998086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998086 -10.732878 -10.732878 -0.3542253 0.23376494 -0.27489134 -1.0215495 -10.732878 0 998100 -10.732879 -10.732879 0.0034785142 -0.010262808 0.10778877 -0.08709042 -10.732879 0 998200 -10.732879 -10.732879 -0.0098194892 0.037477473 0.020725227 -0.087661168 -10.732879 0 998300 -10.732879 -10.732879 0.0056743461 0.014033644 0.012198186 -0.0092087923 -10.732879 0 998400 -10.732879 -10.732879 0.017496168 0.017257289 0.020647428 0.014583788 -10.732879 0 998500 -10.732879 -10.732879 8.3912536e-05 0.00012224982 0.00011103496 1.8452828e-05 -10.732879 0 998550 -10.732879 -10.732879 0.00019755647 0.00042843028 0.0001982422 -3.400308e-05 -10.732879 0 Loop time of 2.73734 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7328781284 -10.7328794807 -10.7328794807 Force two-norm initial, final = 0.00299017 1.27838e-06 Force max component initial, final = 0.00268548 1.12625e-06 Final line search alpha, max atom move = 1 1.12625e-06 Iterations, force evaluations = 464 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.291 | 2.291 | 2.291 | 0.0 | 83.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097775 | 0.097775 | 0.097775 | 0.0 | 3.57 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.03 Other | | 0.3475 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998550 -10.734112 -10.734112 -1.8440607 1.6475973 -1.6784591 -5.5013202 -10.734112 0 998600 -10.734128 -10.734128 0.016957068 -0.14054071 -0.21731304 0.40872496 -10.734128 0 998700 -10.734129 -10.734129 -0.037230453 -0.093731153 -0.056550873 0.038590666 -10.734129 0 998800 -10.734129 -10.734129 -0.020555982 -0.03773546 -0.034601407 0.010668921 -10.734129 0 998900 -10.734129 -10.734129 0.0018294263 -0.0061926218 0.004905746 0.0067751548 -10.734129 0 999000 -10.734129 -10.734129 0.015093804 0.023302925 0.019663101 0.0023153866 -10.734129 0 999100 -10.734129 -10.734129 -1.843918e-06 2.0676204e-06 1.8756115e-06 -9.474986e-06 -10.734129 0 999200 -10.734129 -10.734129 -9.0026712e-07 -3.4013089e-07 -2.2691171e-07 -2.1337588e-06 -10.734129 0 999300 -10.734129 -10.734129 -3.3170535e-08 -3.4701623e-08 -3.6915539e-08 -2.7894441e-08 -10.734129 0 999400 -10.734129 -10.734129 3.8461158e-10 7.4478597e-10 7.27958e-10 -3.1890922e-10 -10.734129 0 999500 -10.734129 -10.734129 -6.2537742e-11 -2.2718881e-10 -2.5318162e-10 2.9275721e-10 -10.734129 0 999512 -10.734129 -10.734129 -4.1547711e-11 -1.189305e-10 3.4608155e-11 -4.0320787e-11 -10.734129 0 Loop time of 5.714 on 1 procs for 962 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7341124424 -10.7341291626 -10.7341291626 Force two-norm initial, final = 0.0160519 4.07217e-13 Force max component initial, final = 0.0144618 3.12612e-13 Final line search alpha, max atom move = 1 3.12612e-13 Iterations, force evaluations = 962 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1111 | 5.1111 | 5.1111 | 0.0 | 89.45 Neigh | 0.018457 | 0.018457 | 0.018457 | 0.0 | 0.32 Comm | 0.054516 | 0.054516 | 0.054516 | 0.0 | 0.95 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.01 Modify | 0.0018594 | 0.0018594 | 0.0018594 | 0.0 | 0.03 Other | | 0.5277 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999512 -10.736291 -10.736291 -3.2255557 3.0424165 -3.0589724 -9.6601112 -10.736291 0 999600 -10.736341 -10.736341 0.1233203 -0.085741693 0.51758016 -0.061877582 -10.736341 0 999700 -10.736342 -10.736342 0.016326831 0.08675136 -0.062010059 0.024239194 -10.736342 0 999800 -10.736342 -10.736342 0.015179607 -0.019859995 0.047674806 0.017724011 -10.736342 0 999900 -10.736342 -10.736342 0.0030703831 0.0031827875 -0.0028638003 0.008892162 -10.736342 0 1000000 -10.736342 -10.736342 -0.0042208891 -0.0059181405 -0.0031702477 -0.0035742789 -10.736342 0 1000100 -10.736342 -10.736342 0.00018046392 0.00031211434 0.00086945849 -0.00064018108 -10.736342 0 1000200 -10.736342 -10.736342 1.8752054e-05 -6.6871543e-07 -4.3544746e-07 5.7360326e-05 -10.736342 0 1000218 -10.736342 -10.736342 -9.2258911e-09 2.4985117e-06 1.3003831e-06 -3.8265724e-06 -10.736342 0 Loop time of 4.21434 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7362912703 -10.7363423728 -10.7363423728 Force two-norm initial, final = 0.0283684 5.58244e-08 Force max component initial, final = 0.0253925 1.07929e-08 Final line search alpha, max atom move = 0.5 5.39645e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7738 | 3.7738 | 3.7738 | 0.0 | 89.55 Neigh | 0.027015 | 0.027015 | 0.027015 | 0.0 | 0.64 Comm | 0.13567 | 0.13567 | 0.13567 | 0.0 | 3.22 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.02184 | 0.02184 | 0.02184 | 0.0 | 0.52 Other | | 0.2557 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000218 -10.739323 -10.739323 -4.4132166 4.4285715 -4.4165525 -13.251669 -10.739323 0 1000300 -10.739413 -10.739413 0.38936864 0.077389651 0.67691165 0.41380463 -10.739413 0 1000400 -10.739419 -10.739419 -0.42520529 -0.22286706 -0.87667958 -0.17606923 -10.739419 0 1000500 -10.73942 -10.73942 0.092813708 0.24075382 0.053359788 -0.015672489 -10.73942 0 1000600 -10.73942 -10.73942 0.016466523 0.037486289 0.022052631 -0.010139351 -10.73942 0 1000700 -10.73942 -10.73942 0.0024434615 0.0012270937 0.0069415877 -0.000838297 -10.73942 0 1000800 -10.73942 -10.73942 0.0006510131 -3.49547e-05 0.0005016514 0.0014863426 -10.73942 0 1000900 -10.73942 -10.73942 2.7963039e-05 0.00010954884 -3.139149e-05 5.7317694e-06 -10.73942 0 1000929 -10.73942 -10.73942 2.8366468e-08 1.8569231e-06 -8.0072524e-06 6.2354287e-06 -10.73942 0 Loop time of 4.25559 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7393226202 -10.7394199413 -10.7394199413 Force two-norm initial, final = 0.0392775 2.90926e-08 Force max component initial, final = 0.0348288 2.10424e-08 Final line search alpha, max atom move = 0.5 1.05212e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8094 | 3.8094 | 3.8094 | 0.0 | 89.52 Neigh | 0.024696 | 0.024696 | 0.024696 | 0.0 | 0.58 Comm | 0.16787 | 0.16787 | 0.16787 | 0.0 | 3.94 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.001375 | 0.001375 | 0.001375 | 0.0 | 0.03 Other | | 0.252 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 1000929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000929 -10.743035 -10.743035 -5.2938956 5.7963894 -5.7341721 -15.943904 -10.743035 0 1001000 -10.743174 -10.743174 -0.14551726 0.23260417 0.42480805 -1.093964 -10.743174 0 1001100 -10.743178 -10.743178 0.065099344 -0.019099173 -0.051158287 0.26555549 -10.743178 0 1001200 -10.743178 -10.743178 -0.035623973 -0.021873408 -0.0078760178 -0.077122493 -10.743178 0 1001300 -10.743178 -10.743178 -0.0066761616 -0.0064366831 -0.0076824865 -0.0059093152 -10.743178 0 1001400 -10.743178 -10.743178 0.011374858 0.020662466 0.0044715964 0.0089905102 -10.743178 0 1001500 -10.743178 -10.743178 -0.00062841646 -0.0028902373 -0.0013750825 0.0023800703 -10.743178 0 1001600 -10.743178 -10.743178 -0.0018764587 -0.0043322693 0.0025037052 -0.0038008121 -10.743178 0 1001610 -10.743178 -10.743178 0.001371882 0.001611633 0.0011289907 0.0013750225 -10.743178 0 Loop time of 4.05869 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7430347241 -10.7431777768 -10.7431777768 Force two-norm initial, final = 0.0479741 6.40316e-06 Force max component initial, final = 0.0418973 4.23364e-06 Final line search alpha, max atom move = 1 4.23364e-06 Iterations, force evaluations = 681 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9717 | 2.9717 | 2.9717 | 0.0 | 73.22 Neigh | 0.0084982 | 0.0084982 | 0.0084982 | 0.0 | 0.21 Comm | 0.27358 | 0.27358 | 0.27358 | 0.0 | 6.74 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0013435 | 0.0013435 | 0.0013435 | 0.0 | 0.03 Other | | 0.8033 | | | 19.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 1001610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001610 -10.747138 -10.747138 -5.7173279 7.3118747 -7.1830922 -17.280766 -10.747138 0 1001700 -10.747309 -10.747309 0.076604846 0.4215311 -0.068206904 -0.12350966 -10.747309 0 1001800 -10.74731 -10.74731 0.019428231 -0.015644154 0.021774841 0.052154008 -10.74731 0 1001900 -10.74731 -10.74731 0.018061856 0.02988682 0.015652155 0.0086465926 -10.74731 0 1002000 -10.74731 -10.74731 0.0073914337 0.0084435712 0.014170095 -0.00043936537 -10.74731 0 1002100 -10.74731 -10.74731 0.0027178304 0.0020600438 0.0019337599 0.0041596876 -10.74731 0 1002200 -10.74731 -10.74731 -0.00017910681 -0.00021416693 -0.00041470481 9.1551298e-05 -10.74731 0 1002300 -10.74731 -10.74731 -3.9799603e-06 3.4606481e-07 -4.2467732e-06 -8.0391725e-06 -10.74731 0 1002321 -10.74731 -10.74731 1.718239e-07 -1.5254537e-06 -1.2847933e-06 3.3257186e-06 -10.74731 0 Loop time of 4.24199 on 1 procs for 711 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.747138073 -10.7473099084 -10.7473099084 Force two-norm initial, final = 0.0537603 1.82637e-08 Force max component initial, final = 0.0454009 8.73806e-09 Final line search alpha, max atom move = 0.5 4.36903e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2279 | 3.2279 | 3.2279 | 0.0 | 76.09 Neigh | 0.049313 | 0.049313 | 0.049313 | 0.0 | 1.16 Comm | 0.25814 | 0.25814 | 0.25814 | 0.0 | 6.09 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0013795 | 0.0013795 | 0.0013795 | 0.0 | 0.03 Other | | 0.705 | | | 16.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1002321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002321 -10.751188 -10.751188 -5.4059845 8.4603461 -8.0381094 -16.64019 -10.751188 0 1002400 -10.751347 -10.751347 0.36088012 0.88200031 2.3128929 -2.1122528 -10.751347 0 1002500 -10.751349 -10.751349 0.0039214883 -0.023068907 0.011614997 0.023218375 -10.751349 0 1002600 -10.751349 -10.751349 0.010327757 0.015691603 0.011403084 0.0038885847 -10.751349 0 1002700 -10.751349 -10.751349 0.0020990521 0.011598903 0.0030533195 -0.0083550666 -10.751349 0 1002800 -10.751349 -10.751349 -0.020055123 -0.010780518 -0.016730413 -0.032654439 -10.751349 0 1002900 -10.751349 -10.751349 0.008361817 0.0099219363 0.0071210325 0.0080424823 -10.751349 0 1003000 -10.751349 -10.751349 -0.0065109671 -0.011105425 -0.00369435 -0.004733126 -10.751349 0 1003100 -10.751349 -10.751349 -0.00057376335 -0.00064896759 -0.00023527222 -0.00083705023 -10.751349 0 1003200 -10.751349 -10.751349 -0.00037545556 -0.00066490877 -6.1849499e-05 -0.00039960841 -10.751349 0 1003300 -10.751349 -10.751349 -2.0729577e-05 -3.4650964e-05 -1.5673792e-05 -1.1863975e-05 -10.751349 0 1003400 -10.751349 -10.751349 -8.5529971e-08 -2.8389506e-06 3.7903456e-07 2.2033261e-06 -10.751349 0 1003500 -10.751349 -10.751349 -2.9705562e-08 -4.7994714e-09 -6.2896085e-08 -2.1421129e-08 -10.751349 0 1003550 -10.751349 -10.751349 -3.3792039e-09 9.7408558e-10 -4.9993213e-09 -6.112376e-09 -10.751349 0 Loop time of 7.28126 on 1 procs for 1229 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7511875143 -10.7513491897 -10.7513491897 Force two-norm initial, final = 0.054294 3.70616e-11 Force max component initial, final = 0.0437083 1.60564e-11 Final line search alpha, max atom move = 0.5 8.02821e-12 Iterations, force evaluations = 1229 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4206 | 5.4206 | 5.4206 | 0.0 | 74.45 Neigh | 0.0052731 | 0.0052731 | 0.0052731 | 0.0 | 0.07 Comm | 0.41878 | 0.41878 | 0.41878 | 0.0 | 5.75 Output | 0.041145 | 0.041145 | 0.041145 | 0.0 | 0.57 Modify | 0.043178 | 0.043178 | 0.043178 | 0.0 | 0.59 Other | | 1.352 | | | 18.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 1003550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003550 -10.754513 -10.754513 -4.305429 9.4134484 -8.9134808 -13.416254 -10.754513 0 1003600 -10.754618 -10.754618 -0.056692596 -0.0010576167 -0.048641302 -0.12037887 -10.754618 0 1003700 -10.754622 -10.754622 0.12490451 0.083360421 0.27242285 0.018930245 -10.754622 0 1003800 -10.754622 -10.754622 0.021456483 0.0094149632 -0.0030543713 0.058008859 -10.754622 0 1003900 -10.754622 -10.754622 -0.0033327341 -0.017317569 -0.021593437 0.028912803 -10.754622 0 1004000 -10.754622 -10.754622 0.0038749779 0.0023085175 0.004677454 0.0046389623 -10.754622 0 1004075 -10.754622 -10.754622 0.00065713718 0.00035476227 0.00051824997 0.0010983993 -10.754622 0 Loop time of 3.12696 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 = -10.7545128187 -10.7546221023 -10.7546221023 Force two-norm initial, final = 0.0496541 4.02775e-06 Force max component initial, final = 0.035233 2.88475e-06 Final line search alpha, max atom move = 1 2.88475e-06 Iterations, force evaluations = 525 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.669 | 2.669 | 2.669 | 0.0 | 85.35 Neigh | 0.047136 | 0.047136 | 0.047136 | 0.0 | 1.51 Comm | 0.1209 | 0.1209 | 0.1209 | 0.0 | 3.87 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.03 Other | | 0.2887 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 1004075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004075 -10.756309 -10.756309 -2.3776716 9.2297288 -9.2142091 -7.1485344 -10.756309 0 1004100 -10.756343 -10.756343 -0.17604118 0.54830607 0.81615864 -1.8925882 -10.756343 0 1004200 -10.756346 -10.756346 0.0084848286 -0.06489398 -0.00081414136 0.091162607 -10.756346 0 1004300 -10.756347 -10.756347 0.03147297 0.048366945 0.094318232 -0.048266266 -10.756347 0 1004400 -10.756347 -10.756347 -0.094774221 -0.097597858 -0.1039314 -0.082793408 -10.756347 0 1004500 -10.756347 -10.756347 0.0049932142 0.0046447101 0.0038407649 0.0064941676 -10.756347 0 1004600 -10.756347 -10.756347 0.0015446551 0.00043712742 0.0056559031 -0.0014590653 -10.756347 0 1004700 -10.756347 -10.756347 -0.0026209303 -0.0035461127 -0.0018050332 -0.0025116451 -10.756347 0 1004800 -10.756347 -10.756347 -0.00045111428 -0.0001498779 -0.0011499334 -5.353156e-05 -10.756347 0 1004813 -10.756347 -10.756347 0.00040973651 0.00038563295 0.00014408823 0.00069948833 -10.756347 0 Loop time of 4.37478 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7563087315 -10.7563467695 -10.7563467695 Force two-norm initial, final = 0.0393129 2.14301e-06 Force max component initial, final = 0.0242348 1.83674e-06 Final line search alpha, max atom move = 1 1.83674e-06 Iterations, force evaluations = 738 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7356 | 3.7356 | 3.7356 | 0.0 | 85.39 Neigh | 0.002106 | 0.002106 | 0.002106 | 0.0 | 0.05 Comm | 0.16867 | 0.16867 | 0.16867 | 0.0 | 3.86 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.001425 | 0.001425 | 0.001425 | 0.0 | 0.03 Other | | 0.4667 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1004813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004813 -10.755765 -10.755765 0.89544424 9.0182967 -8.7099695 2.3780055 -10.755765 0 1004900 -10.755778 -10.755778 0.025126433 0.017731349 0.0030674951 0.054580455 -10.755778 0 1005000 -10.755778 -10.755778 0.057334427 0.067860929 0.030039991 0.074102361 -10.755778 0 1005100 -10.755778 -10.755778 -7.2217576e-05 -0.00016907106 -6.4597976e-05 1.7016306e-05 -10.755778 0 1005200 -10.755778 -10.755778 1.3653369e-05 1.6784377e-05 -1.0279429e-05 3.4455161e-05 -10.755778 0 1005300 -10.755778 -10.755778 1.3332441e-06 7.747198e-08 3.5677641e-06 3.5449627e-07 -10.755778 0 1005366 -10.755778 -10.755778 1.1101356e-07 9.0364461e-08 1.8762075e-07 5.5055456e-08 -10.755778 0 Loop time of 3.25745 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7557647117 -10.7557779927 -10.7557779927 Force two-norm initial, final = 0.0335864 5.66151e-10 Force max component initial, final = 0.0236776 4.92725e-10 Final line search alpha, max atom move = 1 4.92725e-10 Iterations, force evaluations = 553 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0579 | 3.0579 | 3.0579 | 0.0 | 93.87 Neigh | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.03 Comm | 0.039877 | 0.039877 | 0.039877 | 0.0 | 1.22 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.03 Other | | 0.1574 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005366 -10.752427 -10.752427 4.7144313 7.8101089 -7.6625379 13.995723 -10.752427 0 1005400 -10.752534 -10.752534 -0.32250253 0.18191421 -0.58842669 -0.56099512 -10.752534 0 1005500 -10.752539 -10.752539 -0.0083845661 -0.012221476 -0.023025961 0.010093738 -10.752539 0 1005600 -10.75254 -10.75254 0.069218596 0.059513139 0.054435617 0.09370703 -10.75254 0 1005700 -10.75254 -10.75254 0.0031202576 0.00077892324 0.0024799632 0.0061018862 -10.75254 0 1005800 -10.75254 -10.75254 0.018154998 0.010303703 0.028653077 0.015508213 -10.75254 0 1005900 -10.75254 -10.75254 0.0012891154 0.0051674954 0.0012573282 -0.0025574773 -10.75254 0 1006000 -10.75254 -10.75254 5.4832413e-05 -0.00031809604 -0.00058661843 0.0010692117 -10.75254 0 1006047 -10.75254 -10.75254 -0.00025449559 -0.00022814449 -0.00039988252 -0.00013545977 -10.75254 0 Loop time of 4.05288 on 1 procs for 681 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7524267775 -10.7525398915 -10.7525398915 Force two-norm initial, final = 0.0474442 1.28714e-06 Force max component initial, final = 0.036747 1.05029e-06 Final line search alpha, max atom move = 1 1.05029e-06 Iterations, force evaluations = 681 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5833 | 3.5833 | 3.5833 | 0.0 | 88.41 Neigh | 0.0031538 | 0.0031538 | 0.0031538 | 0.0 | 0.08 Comm | 0.14664 | 0.14664 | 0.14664 | 0.0 | 3.62 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0013373 | 0.0013373 | 0.0013373 | 0.0 | 0.03 Other | | 0.3182 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006047 -10.746448 -10.746448 8.5106078 5.8475346 -6.1271804 25.811469 -10.746448 0 1006100 -10.746785 -10.746785 -0.94681058 -0.73573258 -0.8739854 -1.2307138 -10.746785 0 1006200 -10.746795 -10.746795 -0.19613562 -0.10520996 -0.028930088 -0.45426681 -10.746795 0 1006300 -10.746795 -10.746795 -0.009134837 -0.05972248 -0.061178849 0.093496819 -10.746795 0 1006400 -10.746795 -10.746795 2.0875197e-05 0.10937565 -0.14401592 0.034702894 -10.746795 0 1006500 -10.746795 -10.746795 0.011549746 0.0023364447 0.020902695 0.011410099 -10.746795 0 1006600 -10.746795 -10.746795 0.00033399545 -0.00084490206 0.0011280048 0.00071888356 -10.746795 0 1006700 -10.746795 -10.746795 0.00012944263 0.00042250897 0.00051009833 -0.00054427941 -10.746795 0 1006763 -10.746795 -10.746795 -2.4275944e-07 4.2500395e-06 5.7831708e-05 -6.2810026e-05 -10.746795 0 Loop time of 4.24448 on 1 procs for 716 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7464481372 -10.7467952813 -10.7467952813 Force two-norm initial, final = 0.0730192 2.93069e-07 Force max component initial, final = 0.067781 1.64922e-07 Final line search alpha, max atom move = 0.5 8.24608e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8411 | 3.8411 | 3.8411 | 0.0 | 90.50 Neigh | 0.025732 | 0.025732 | 0.025732 | 0.0 | 0.61 Comm | 0.10312 | 0.10312 | 0.10312 | 0.0 | 2.43 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0014381 | 0.0014381 | 0.0014381 | 0.0 | 0.03 Other | | 0.2728 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1006763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006763 -10.738557 -10.738557 11.571601 3.4943321 -4.426022 35.646491 -10.738557 0 1006800 -10.739156 -10.739156 0.12053434 -0.14907391 0.10089396 0.40978297 -10.739156 0 1006900 -10.739186 -10.739186 -0.011035943 -0.017292403 -0.0031934474 -0.012621979 -10.739186 0 1007000 -10.739186 -10.739186 0.00070619715 -0.0008439879 0.0013872184 0.0015753609 -10.739186 0 1007100 -10.739186 -10.739186 0.00014596597 0.00047957097 0.00052687947 -0.00056855254 -10.739186 0 1007200 -10.739186 -10.739186 0.00010449304 -7.7937509e-05 0.00051258694 -0.00012117031 -10.739186 0 1007300 -10.739186 -10.739186 -1.8415272e-07 -1.3942775e-06 1.061986e-07 7.3562076e-07 -10.739186 0 1007400 -10.739186 -10.739186 6.748909e-11 5.5788417e-09 1.2255868e-08 -1.7632242e-08 -10.739186 0 1007480 -10.739186 -10.739186 2.5235191e-10 3.3114725e-10 2.0667228e-10 2.1923619e-10 -10.739186 0 Loop time of 4.31453 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7385566453 -10.7391858779 -10.7391858779 Force two-norm initial, final = 0.0971416 2.79986e-12 Force max component initial, final = 0.093635 8.70263e-13 Final line search alpha, max atom move = 0.5 4.35131e-13 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5176 | 3.5176 | 3.5176 | 0.0 | 81.53 Neigh | 0.067652 | 0.067652 | 0.067652 | 0.0 | 1.57 Comm | 0.14043 | 0.14043 | 0.14043 | 0.0 | 3.25 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.021733 | 0.021733 | 0.021733 | 0.0 | 0.50 Other | | 0.5669 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1007480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007480 -10.729722 -10.729722 13.36018 1.1148803 -3.0375827 42.003244 -10.729722 0 1007500 -10.730463 -10.730463 -0.51709959 0.93161916 -2.6130001 0.13008215 -10.730463 0 1007600 -10.730557 -10.730557 -0.6467097 -1.1233125 0.097113038 -0.91392963 -10.730557 0 1007700 -10.730564 -10.730564 -0.06671497 -0.29564184 0.011547851 0.08394908 -10.730564 0 1007800 -10.730565 -10.730565 0.13756419 0.26802727 -0.037368705 0.18203401 -10.730565 0 1007900 -10.730565 -10.730565 0.0034238486 -7.4862914e-06 0.0076057005 0.0026733315 -10.730565 0 1008000 -10.730565 -10.730565 0.0028512687 0.02358069 -0.012206761 -0.0028201229 -10.730565 0 1008100 -10.730565 -10.730565 0.00018468502 -0.00071469353 0.0015423718 -0.00027362318 -10.730565 0 1008191 -10.730565 -10.730565 -1.4403932e-06 -3.114631e-06 3.5397739e-06 -4.7463225e-06 -10.730565 0 Loop time of 4.28902 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7297222795 -10.7305654244 -10.7305654244 Force two-norm initial, final = 0.113409 3.97451e-08 Force max component initial, final = 0.110378 1.24711e-08 Final line search alpha, max atom move = 0.5 6.23554e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6542 | 3.6542 | 3.6542 | 0.0 | 85.20 Neigh | 0.064796 | 0.064796 | 0.064796 | 0.0 | 1.51 Comm | 0.16487 | 0.16487 | 0.16487 | 0.0 | 3.84 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.001426 | 0.001426 | 0.001426 | 0.0 | 0.03 Other | | 0.4035 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 1008191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008191 -10.720804 -10.720804 13.929172 -0.84058813 -1.9973546 44.62546 -10.720804 0 1008200 -10.721535 -10.721535 9.8966099 -2.4475332 8.9957742 23.141589 -10.721535 0 1008300 -10.721729 -10.721729 -0.037847152 0.41248043 -0.076383472 -0.44963841 -10.721729 0 1008400 -10.721732 -10.721732 -0.012559212 -0.0094354369 -0.026882511 -0.0013596893 -10.721732 0 1008500 -10.721732 -10.721732 0.0090050532 -0.013325471 0.014136683 0.026203948 -10.721732 0 1008600 -10.721732 -10.721732 -0.0020963711 -0.0011861349 -0.0018251708 -0.0032778077 -10.721732 0 1008700 -10.721732 -10.721732 1.4943296e-05 1.060301e-05 2.0706618e-05 1.352026e-05 -10.721732 0 1008800 -10.721732 -10.721732 -4.687397e-07 -5.0837779e-07 -9.0723802e-07 9.3966881e-09 -10.721732 0 1008900 -10.721732 -10.721732 2.3423258e-09 2.2691092e-09 2.5607464e-09 2.1971219e-09 -10.721732 0 1008956 -10.721732 -10.721732 3.0583116e-09 4.6153373e-09 2.4918634e-09 2.0677341e-09 -10.721732 0 Loop time of 4.64342 on 1 procs for 765 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7208041504 -10.7217320361 -10.7217320361 Force two-norm initial, final = 0.120255 1.67384e-11 Force max component initial, final = 0.117326 1.21426e-11 Final line search alpha, max atom move = 1 1.21426e-11 Iterations, force evaluations = 765 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9686 | 3.9686 | 3.9686 | 0.0 | 85.47 Neigh | 0.097476 | 0.097476 | 0.097476 | 0.0 | 2.10 Comm | 0.0489 | 0.0489 | 0.0489 | 0.0 | 1.05 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0014713 | 0.0014713 | 0.0014713 | 0.0 | 0.03 Other | | 0.5267 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 1008956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008956 -10.71237 -10.71237 13.835998 -1.9242438 -0.82535828 44.257597 -10.71237 0 1009000 -10.713229 -10.713229 -0.43692791 -0.29948326 -1.0671423 0.055841858 -10.713229 0 1009100 -10.713268 -10.713268 0.056344569 -0.10473228 0.10239998 0.171366 -10.713268 0 1009200 -10.713269 -10.713269 0.034409968 -0.011122943 -0.013688228 0.12804107 -10.713269 0 1009300 -10.713269 -10.713269 0.023549884 0.051242168 0.026328581 -0.0069210974 -10.713269 0 1009400 -10.713269 -10.713269 0.017484811 0.045182149 -0.020960924 0.028233207 -10.713269 0 1009500 -10.713269 -10.713269 0.0021756569 -0.0018719372 0.0035938834 0.0048050244 -10.713269 0 1009600 -10.713269 -10.713269 2.2614936e-05 1.010614e-05 2.8835171e-05 2.8903498e-05 -10.713269 0 1009602 -10.713269 -10.713269 0.0002167486 0.00053092848 -8.6954141e-05 0.00020627148 -10.713269 0 Loop time of 3.9188 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.712369991 -10.7132693001 -10.7132693001 Force two-norm initial, final = 0.119233 1.53174e-06 Force max component initial, final = 0.116422 1.3976e-06 Final line search alpha, max atom move = 1 1.3976e-06 Iterations, force evaluations = 646 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2683 | 3.2683 | 3.2683 | 0.0 | 83.40 Neigh | 0.097816 | 0.097816 | 0.097816 | 0.0 | 2.50 Comm | 0.14269 | 0.14269 | 0.14269 | 0.0 | 3.64 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.03 Other | | 0.4085 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 31 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009602 -10.70475 -10.70475 12.769941 -2.8922537 -0.26996465 41.472042 -10.70475 0 1009700 -10.705528 -10.705528 -0.36687748 -0.73242434 -0.30440698 -0.063801102 -10.705528 0 1009800 -10.705531 -10.705531 -0.073468937 0.06431098 0.042779709 -0.3274975 -10.705531 0 1009900 -10.705534 -10.705534 -0.33178984 0.020346882 -0.3083549 -0.70736151 -10.705534 0 1010000 -10.705537 -10.705537 0.020941029 -0.048187484 -0.0085532013 0.11956377 -10.705537 0 1010100 -10.705537 -10.705537 -0.0015646934 -0.00099935615 0.0049257096 -0.0086204337 -10.705537 0 1010200 -10.705537 -10.705537 0.00018042642 -4.0826578e-05 0.0001268564 0.00045524945 -10.705537 0 1010300 -10.705537 -10.705537 0.00017020533 0.00041370947 0.00027687759 -0.00017997106 -10.705537 0 1010334 -10.705537 -10.705537 1.6995934e-05 0.00011372116 -0.00013267275 6.9939396e-05 -10.705537 0 Loop time of 4.39786 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7047500582 -10.7055366272 -10.7055366272 Force two-norm initial, final = 0.111856 6.26286e-07 Force max component initial, final = 0.109155 3.49364e-07 Final line search alpha, max atom move = 1 3.49364e-07 Iterations, force evaluations = 732 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5583 | 3.5583 | 3.5583 | 0.0 | 80.91 Neigh | 0.048553 | 0.048553 | 0.048553 | 0.0 | 1.10 Comm | 0.16542 | 0.16542 | 0.16542 | 0.0 | 3.76 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 0.03 Other | | 0.6239 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1010334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010334 -10.707003 -10.707003 -2.2666474 -0.44772385 1.0325148 -7.3847333 -10.707003 0 1010400 -10.707032 -10.707032 0.065082061 0.035205596 0.072534826 0.087505762 -10.707032 0 1010500 -10.707032 -10.707032 -0.0071958585 -0.013095884 -0.013051091 0.0045593994 -10.707032 0 1010600 -10.707032 -10.707032 0.0034110854 0.00060539112 -0.0010809564 0.010708821 -10.707032 0 1010700 -10.707032 -10.707032 0.012953411 0.010009164 0.012779993 0.016071076 -10.707032 0 1010800 -10.707032 -10.707032 7.8019021e-05 -0.00080330816 -0.0011739225 0.0022112877 -10.707032 0 1010879 -10.707032 -10.707032 0.00019474967 9.3297744e-05 6.3750519e-05 0.00042720073 -10.707032 0 Loop time of 3.22183 on 1 procs for 545 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7070034855 -10.707031982 -10.707031982 Force two-norm initial, final = 0.0200936 1.16674e-06 Force max component initial, final = 0.0194474 1.12502e-06 Final line search alpha, max atom move = 1 1.12502e-06 Iterations, force evaluations = 545 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6939 | 2.6939 | 2.6939 | 0.0 | 83.61 Neigh | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.03 Comm | 0.16986 | 0.16986 | 0.16986 | 0.0 | 5.27 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.03 Other | | 0.3558 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010879 -10.699629 -10.699629 11.379004 -3.4042122 0.28781501 37.25341 -10.699629 0 1010900 -10.700198 -10.700198 -0.83501061 -0.6243697 -0.61270684 -1.2679553 -10.700198 0 1011000 -10.700256 -10.700256 0.12594888 0.046287411 -0.0056530214 0.33721224 -10.700256 0 1011100 -10.700259 -10.700259 0.050488924 -4.9541382e-05 0.092110232 0.059406082 -10.700259 0 1011200 -10.700259 -10.700259 0.037573209 0.0059124088 0.090741367 0.016065851 -10.700259 0 1011300 -10.700259 -10.700259 0.02490892 0.028209824 0.0080903702 0.038426566 -10.700259 0 1011400 -10.700259 -10.700259 0.00033941303 0.00044227656 -0.00046791075 0.0010438733 -10.700259 0 1011500 -10.700259 -10.700259 1.4869257e-05 -9.0957765e-05 6.2905402e-05 7.2660135e-05 -10.700259 0 1011600 -10.700259 -10.700259 -2.4913696e-05 -2.8823804e-05 -2.7090338e-05 -1.8826945e-05 -10.700259 0 1011700 -10.700259 -10.700259 1.3819912e-07 -7.77765e-08 -1.8583281e-07 6.7820668e-07 -10.700259 0 1011771 -10.700259 -10.700259 -4.467689e-08 -3.4480599e-08 -3.5330987e-08 -6.4219084e-08 -10.700259 0 Loop time of 5.40128 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6996293244 -10.7002594812 -10.7002594812 Force two-norm initial, final = 0.100608 2.69258e-10 Force max component initial, final = 0.0980948 1.69096e-10 Final line search alpha, max atom move = 1 1.69096e-10 Iterations, force evaluations = 892 1781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6824 | 4.6824 | 4.6824 | 0.0 | 86.69 Neigh | 0.11428 | 0.11428 | 0.11428 | 0.0 | 2.12 Comm | 0.15523 | 0.15523 | 0.15523 | 0.0 | 2.87 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0016918 | 0.0016918 | 0.0016918 | 0.0 | 0.03 Other | | 0.4473 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 31 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 : 1011771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011771 -10.69399 -10.69399 10.04729 -2.8598098 0.42136669 32.580313 -10.69399 0 1011800 -10.694436 -10.694436 2.7121713 4.456831 -4.0993237 7.7790068 -10.694436 0 1011900 -10.694473 -10.694473 0.44669834 0.36403738 0.42705279 0.54900485 -10.694473 0 1012000 -10.694475 -10.694475 -0.014537623 -0.08918042 -0.14426515 0.18983271 -10.694475 0 1012100 -10.694475 -10.694475 -0.048360055 -0.02540718 -0.023568091 -0.096104894 -10.694475 0 1012200 -10.694475 -10.694475 -0.005297812 -0.0034941821 -0.0028578368 -0.0095414171 -10.694475 0 1012300 -10.694475 -10.694475 0.0054458355 0.0086752095 0.0091728552 -0.0015105581 -10.694475 0 1012400 -10.694475 -10.694475 8.2798257e-05 -9.9234942e-06 -3.2788052e-05 0.00029110632 -10.694475 0 1012475 -10.694475 -10.694475 3.2383869e-06 5.5596358e-10 -7.913857e-07 1.050599e-05 -10.694475 0 Loop time of 4.28178 on 1 procs for 704 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6939901589 -10.6944751426 -10.6944751426 Force two-norm initial, final = 0.087962 3.34867e-08 Force max component initial, final = 0.0858328 2.76779e-08 Final line search alpha, max atom move = 0.5 1.38389e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3795 | 3.3795 | 3.3795 | 0.0 | 78.93 Neigh | 0.09693 | 0.09693 | 0.09693 | 0.0 | 2.26 Comm | 0.18542 | 0.18542 | 0.18542 | 0.0 | 4.33 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.001338 | 0.001338 | 0.001338 | 0.0 | 0.03 Other | | 0.6184 | | | 14.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 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 : 1012475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012475 -10.689351 -10.689351 8.2103776 -2.7735259 0.42574791 26.978911 -10.689351 0 1012500 -10.689663 -10.689663 1.9327192 1.0566581 3.9389855 0.8025139 -10.689663 0 1012600 -10.689687 -10.689687 0.16973002 0.0060220971 0.65471444 -0.15154648 -10.689687 0 1012700 -10.68969 -10.68969 -0.10360337 -0.414163 -0.043310059 0.14666295 -10.68969 0 1012800 -10.689691 -10.689691 0.07599815 0.046081463 -0.028103029 0.21001602 -10.689691 0 1012900 -10.689691 -10.689691 -0.0018994605 -0.0019281316 0.0062967681 -0.010067018 -10.689691 0 1013000 -10.689691 -10.689691 -3.4375286e-05 5.836241e-05 -0.00053073965 0.00036925139 -10.689691 0 1013100 -10.689691 -10.689691 -4.7242704e-05 -0.00018374713 -9.7688075e-06 5.1787828e-05 -10.689691 0 1013169 -10.689691 -10.689691 -0.00011119295 -3.4662386e-05 -0.00015777252 -0.00014114394 -10.689691 0 Loop time of 4.14887 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6893507464 -10.6896909099 -10.6896909099 Force two-norm initial, final = 0.0729705 5.78244e-07 Force max component initial, final = 0.0711086 4.15984e-07 Final line search alpha, max atom move = 1 4.15984e-07 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3545 | 3.3545 | 3.3545 | 0.0 | 80.85 Neigh | 0.02791 | 0.02791 | 0.02791 | 0.0 | 0.67 Comm | 0.18443 | 0.18443 | 0.18443 | 0.0 | 4.45 Output | 0.020584 | 0.020584 | 0.020584 | 0.0 | 0.50 Modify | 0.0013556 | 0.0013556 | 0.0013556 | 0.0 | 0.03 Other | | 0.5601 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 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 : 1013169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013169 -10.685664 -10.685664 6.5685931 -2.3541937 0.40173376 21.658239 -10.685664 0 1013200 -10.685873 -10.685873 -0.28728905 -0.20972543 -0.35803829 -0.29410343 -10.685873 0 1013300 -10.685888 -10.685888 0.0041971577 0.011429488 0.03789179 -0.036729805 -10.685888 0 1013400 -10.685888 -10.685888 0.0069293399 0.0053794091 0.00010878485 0.015299826 -10.685888 0 1013500 -10.685888 -10.685888 -0.00077427341 -0.00079883308 -0.0010411618 -0.00048282538 -10.685888 0 1013600 -10.685888 -10.685888 -0.00040186179 -0.00021477676 -0.00065630909 -0.00033449951 -10.685888 0 1013688 -10.685888 -10.685888 -3.2392468e-05 -8.1346024e-05 4.1073031e-05 -5.690441e-05 -10.685888 0 Loop time of 3.13448 on 1 procs for 519 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6856641105 -10.6858884542 -10.6858884542 Force two-norm initial, final = 0.0586236 3.41707e-07 Force max component initial, final = 0.0571071 2.14566e-07 Final line search alpha, max atom move = 1 2.14566e-07 Iterations, force evaluations = 519 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6499 | 2.6499 | 2.6499 | 0.0 | 84.54 Neigh | 0.045258 | 0.045258 | 0.045258 | 0.0 | 1.44 Comm | 0.11709 | 0.11709 | 0.11709 | 0.0 | 3.74 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.03 Other | | 0.321 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 1013688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013688 -10.682892 -10.682892 4.8632703 -1.8702484 0.40229162 16.057768 -10.682892 0 1013700 -10.682992 -10.682992 -0.090128665 0.41672164 -0.59876098 -0.088346653 -10.682992 0 1013800 -10.683019 -10.683019 -0.0082386462 0.022560167 -0.011729034 -0.035547071 -10.683019 0 1013900 -10.683019 -10.683019 -0.0001515291 0.00023299768 -0.015662562 0.014974977 -10.683019 0 1014000 -10.683019 -10.683019 -0.00056256281 -0.0049387186 0.0038501731 -0.00059914296 -10.683019 0 1014100 -10.683019 -10.683019 0.005611461 0.0088577463 0.0055550285 0.0024216081 -10.683019 0 1014200 -10.683019 -10.683019 8.8713552e-05 -0.00018709064 0.00016260155 0.00029062974 -10.683019 0 1014300 -10.683019 -10.683019 -4.0644953e-06 -3.7377364e-06 -8.1611094e-06 -2.9463998e-07 -10.683019 0 1014394 -10.683019 -10.683019 -2.0721728e-10 -6.5361532e-10 -2.3394593e-11 5.5358059e-11 -10.683019 0 Loop time of 4.24997 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6828918489 -10.6830190741 -10.6830190741 Force two-norm initial, final = 0.0435412 1.72553e-10 Force max component initial, final = 0.0423541 4.37771e-11 Final line search alpha, max atom move = 0.5 2.18886e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.694 | 3.694 | 3.694 | 0.0 | 86.92 Neigh | 0.027934 | 0.027934 | 0.027934 | 0.0 | 0.66 Comm | 0.086884 | 0.086884 | 0.086884 | 0.0 | 2.04 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0014112 | 0.0014112 | 0.0014112 | 0.0 | 0.03 Other | | 0.4395 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 1014394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014394 -10.680984 -10.680984 3.5132429 -1.1218079 0.31154064 11.349996 -10.680984 0 1014400 -10.681026 -10.681026 -0.39014615 0.8260995 0.7941335 -2.7906714 -10.681026 0 1014500 -10.681048 -10.681048 0.053028234 -0.27750737 0.046996181 0.3895959 -10.681048 0 1014600 -10.681048 -10.681048 0.0057239446 0.012017509 -4.4834192e-06 0.005158808 -10.681048 0 1014700 -10.681048 -10.681048 0.0035736043 0.0051294469 0.0066270614 -0.0010356955 -10.681048 0 1014800 -10.681048 -10.681048 -0.00064208967 -0.00059946835 -0.00063053549 -0.00069626516 -10.681048 0 1014840 -10.681048 -10.681048 -0.0001029752 -0.00031987922 0.0001806879 -0.00016973428 -10.681048 0 Loop time of 2.6894 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6809844218 -10.6810481451 -10.6810481451 Force two-norm initial, final = 0.0307079 1.19015e-06 Force max component initial, final = 0.0299442 8.44086e-07 Final line search alpha, max atom move = 1 8.44086e-07 Iterations, force evaluations = 446 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2643 | 2.2643 | 2.2643 | 0.0 | 84.19 Neigh | 0.045219 | 0.045219 | 0.045219 | 0.0 | 1.68 Comm | 0.11405 | 0.11405 | 0.11405 | 0.0 | 4.24 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.03 Other | | 0.2648 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 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 : 1014840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014840 -10.679917 -10.679917 1.8127675 -0.92281018 0.094277786 6.2668348 -10.679917 0 1014900 -10.679936 -10.679936 -0.0050619047 0.14746484 -0.41433315 0.25168259 -10.679936 0 1015000 -10.679937 -10.679937 0.040182378 0.033925082 -0.025178442 0.1118005 -10.679937 0 1015100 -10.679937 -10.679937 -0.00053956688 3.5779012e-05 -0.00069006031 -0.00096441933 -10.679937 0 1015195 -10.679937 -10.679937 1.8121823e-07 5.6908017e-05 -5.5719729e-05 -6.4463387e-07 -10.679937 0 Loop time of 2.12141 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6799165546 -10.6799369558 -10.6799369558 Force two-norm initial, final = 0.0170585 2.83558e-07 Force max component initial, final = 0.0165365 1.50181e-07 Final line search alpha, max atom move = 0.5 7.50907e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9278 | 1.9278 | 1.9278 | 0.0 | 90.87 Neigh | 0.003243 | 0.003243 | 0.003243 | 0.0 | 0.15 Comm | 0.029088 | 0.029088 | 0.029088 | 0.0 | 1.37 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.03 Other | | 0.1605 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 1015195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015195 -10.679675 -10.679675 0.34557362 -0.38353793 -0.0041756057 1.4244344 -10.679675 0 1015200 -10.679676 -10.679676 -0.021705921 0.26286328 0.013976028 -0.34195707 -10.679676 0 1015300 -10.679676 -10.679676 -0.0020325192 -0.00030081687 -0.013113382 0.0073166409 -10.679676 0 1015400 -10.679676 -10.679676 0.0011504692 -0.0024509276 -0.023597093 0.029499428 -10.679676 0 1015500 -10.679676 -10.679676 -0.0013977809 -0.00085345291 -0.00039907044 -0.0029408193 -10.679676 0 1015600 -10.679676 -10.679676 0.00044781389 0.0011846276 -2.6135512e-05 0.00018494962 -10.679676 0 1015700 -10.679676 -10.679676 -0.00022323461 -0.0001399762 -0.00029125698 -0.00023847064 -10.679676 0 1015719 -10.679676 -10.679676 4.8638012e-06 3.6625421e-05 2.0388647e-05 -4.2422665e-05 -10.679676 0 Loop time of 3.1277 on 1 procs for 524 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6796745082 -10.679676351 -10.679676351 Force two-norm initial, final = 0.00402244 1.78596e-07 Force max component initial, final = 0.00375907 1.11953e-07 Final line search alpha, max atom move = 1 1.11953e-07 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5141 | 2.5141 | 2.5141 | 0.0 | 80.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.173 | 0.173 | 0.173 | 0.0 | 5.53 Output | 0.020657 | 0.020657 | 0.020657 | 0.0 | 0.66 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.03 Other | | 0.4189 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015719 -10.68025 -10.68025 -0.87685379 0.54968285 0.0029076009 -3.1831518 -10.68025 0 1015800 -10.680256 -10.680256 -0.039771539 0.00058586009 -0.16005141 0.040150931 -10.680256 0 1015900 -10.680256 -10.680256 -0.0071560308 -0.037907786 0.0021055939 0.0143341 -10.680256 0 1016000 -10.680256 -10.680256 0.0061899413 0.004080357 0.0060956564 0.0083938104 -10.680256 0 1016074 -10.680256 -10.680256 8.9859232e-08 1.9431442e-07 -1.4005901e-06 1.4758533e-06 -10.680256 0 Loop time of 2.11909 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6802497371 -10.6802557326 -10.6802557326 Force two-norm initial, final = 0.00871373 1.08803e-07 Force max component initial, final = 0.00840047 2.30759e-08 Final line search alpha, max atom move = 0.5 1.1538e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.907 | 1.907 | 1.907 | 0.0 | 89.99 Neigh | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.05 Comm | 0.073971 | 0.073971 | 0.073971 | 0.0 | 3.49 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.03 Other | | 0.1362 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 1016074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016074 -10.681661 -10.681661 -2.0877826 1.1043667 0.061391902 -7.4291066 -10.681661 0 1016100 -10.681689 -10.681689 -0.089067821 -0.24838445 0.029353455 -0.048172467 -10.681689 0 1016200 -10.681692 -10.681692 0.10841017 0.2125365 -0.18590353 0.29859752 -10.681692 0 1016300 -10.681692 -10.681692 -0.012211213 0.0013155905 -0.0088529462 -0.029096284 -10.681692 0 1016400 -10.681692 -10.681692 -0.00028029435 -0.0072714478 0.0039816997 0.0024488651 -10.681692 0 1016500 -10.681692 -10.681692 -0.00050106605 -0.00011050631 0.0014234052 -0.002816097 -10.681692 0 1016600 -10.681692 -10.681692 -0.001704561 -0.0015343063 -1.3129871e-05 -0.0035662469 -10.681692 0 1016700 -10.681692 -10.681692 -0.00093287203 -0.001148366 -0.00075518108 -0.00089506903 -10.681692 0 1016793 -10.681692 -10.681692 5.1915928e-05 3.9208126e-05 2.2570429e-05 9.396923e-05 -10.681692 0 Loop time of 4.2902 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 = -10.6816610116 -10.6816916823 -10.6816916823 Force two-norm initial, final = 0.0202448 4.8397e-07 Force max component initial, final = 0.0196048 2.47977e-07 Final line search alpha, max atom move = 1 2.47977e-07 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4482 | 3.4482 | 3.4482 | 0.0 | 80.37 Neigh | 0.043078 | 0.043078 | 0.043078 | 0.0 | 1.00 Comm | 0.16019 | 0.16019 | 0.16019 | 0.0 | 3.73 Output | 0.020655 | 0.020655 | 0.020655 | 0.0 | 0.48 Modify | 0.021733 | 0.021733 | 0.021733 | 0.0 | 0.51 Other | | 0.5963 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 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 : 1016793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016793 -10.683922 -10.683922 -3.7756691 1.0548041 -0.23468031 -12.147131 -10.683922 0 1016800 -10.683975 -10.683975 0.16943338 0.22951401 -0.67641718 0.95520332 -10.683975 0 1016900 -10.684 -10.684 -0.23106585 0.007728765 -0.51579755 -0.18512877 -10.684 0 1017000 -10.684002 -10.684002 0.235792 0.1110228 0.42954735 0.16680586 -10.684002 0 1017100 -10.684003 -10.684003 0.12203204 0.04801977 0.15706344 0.1610129 -10.684003 0 1017200 -10.684003 -10.684003 -0.016184568 -0.015273646 0.0093544085 -0.042634468 -10.684003 0 1017300 -10.684003 -10.684003 -0.0026346889 -0.0068706395 0.0083239257 -0.0093573529 -10.684003 0 1017400 -10.684003 -10.684003 0.0019472543 0.0078861568 0.0053896251 -0.0074340191 -10.684003 0 1017500 -10.684003 -10.684003 9.4981249e-05 9.5032665e-05 9.6704136e-05 9.3206945e-05 -10.684003 0 1017518 -10.684003 -10.684003 -3.7429561e-06 -1.0071651e-05 9.7308543e-06 -1.0888072e-05 -10.684003 0 Loop time of 4.3401 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6839215127 -10.684003216 -10.684003216 Force two-norm initial, final = 0.0328496 1.1299e-07 Force max component initial, final = 0.0320515 2.87289e-08 Final line search alpha, max atom move = 0.5 1.43644e-08 Iterations, force evaluations = 725 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.81 | 3.81 | 3.81 | 0.0 | 87.78 Neigh | 0.0042615 | 0.0042615 | 0.0042615 | 0.0 | 0.10 Comm | 0.14013 | 0.14013 | 0.14013 | 0.0 | 3.23 Output | 0.020696 | 0.020696 | 0.020696 | 0.0 | 0.48 Modify | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 0.03 Other | | 0.3636 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 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 : 1017518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017518 -10.687076 -10.687076 -4.9539193 1.8214194 -0.16057906 -16.522598 -10.687076 0 1017600 -10.687224 -10.687224 -0.38268505 -1.0435047 0.29901294 -0.40356344 -10.687224 0 1017700 -10.687225 -10.687225 -0.11448765 -0.26738465 -0.1574984 0.081420084 -10.687225 0 1017800 -10.687225 -10.687225 -0.013349656 -0.021403263 -0.018405528 -0.00024017806 -10.687225 0 1017900 -10.687225 -10.687225 -0.0024073505 -0.0035659361 0.00067983724 -0.0043359526 -10.687225 0 1018000 -10.687225 -10.687225 -0.0046630311 -0.010390798 0.00072991265 -0.0043282075 -10.687225 0 1018100 -10.687225 -10.687225 -0.00082731517 -0.0036247109 -5.732341e-05 0.0012000887 -10.687225 0 1018200 -10.687225 -10.687225 -0.00023631099 0.00040536726 -0.00097697742 -0.0001373228 -10.687225 0 1018270 -10.687225 -10.687225 7.942286e-07 3.7874431e-05 -4.3853056e-05 8.3613106e-06 -10.687225 0 Loop time of 4.49693 on 1 procs for 752 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6870755025 -10.6872253596 -10.6872253596 Force two-norm initial, final = 0.0447568 2.69918e-07 Force max component initial, final = 0.0435873 1.15659e-07 Final line search alpha, max atom move = 0.5 5.78293e-08 Iterations, force evaluations = 752 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8676 | 3.8676 | 3.8676 | 0.0 | 86.00 Neigh | 0.047212 | 0.047212 | 0.047212 | 0.0 | 1.05 Comm | 0.06759 | 0.06759 | 0.06759 | 0.0 | 1.50 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.021933 | 0.021933 | 0.021933 | 0.0 | 0.49 Other | | 0.4924 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 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 : 1018270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018270 -10.691141 -10.691141 -6.6981009 2.0189209 -0.45903337 -21.65419 -10.691141 0 1018300 -10.691374 -10.691374 -0.22970744 0.07868094 -0.17339125 -0.59441201 -10.691374 0 1018400 -10.691387 -10.691387 -0.053175103 0.24045386 0.097965965 -0.49794514 -10.691387 0 1018500 -10.69139 -10.69139 0.0062651799 0.064812001 0.18297531 -0.22899177 -10.69139 0 1018600 -10.691391 -10.691391 -0.15164082 0.018072362 -0.10136264 -0.37163218 -10.691391 0 1018700 -10.691392 -10.691392 -0.011596215 -0.020440891 -0.019344113 0.0049963581 -10.691392 0 1018800 -10.691392 -10.691392 0.00074966969 -0.0011295253 -0.0015265676 0.004905102 -10.691392 0 1018900 -10.691392 -10.691392 0.00048814168 0.00078555637 6.8643413e-05 0.00061022525 -10.691392 0 1018976 -10.691392 -10.691392 -5.4803995e-07 3.1899767e-06 1.4937146e-06 -6.3278111e-06 -10.691392 0 Loop time of 4.29211 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6911407689 -10.6913915543 -10.6913915543 Force two-norm initial, final = 0.0584971 2.99407e-07 Force max component initial, final = 0.0571092 5.68112e-08 Final line search alpha, max atom move = 0.5 2.84056e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6591 | 3.6591 | 3.6591 | 0.0 | 85.25 Neigh | 0.092175 | 0.092175 | 0.092175 | 0.0 | 2.15 Comm | 0.14831 | 0.14831 | 0.14831 | 0.0 | 3.46 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.017772 | 0.017772 | 0.017772 | 0.0 | 0.41 Other | | 0.3745 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 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 : 1018976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018976 -10.696178 -10.696178 -8.0229372 2.294784 -0.46974515 -25.893851 -10.696178 0 1019000 -10.696504 -10.696504 0.66874715 7.0403173 -3.2886694 -1.7454064 -10.696504 0 1019100 -10.696539 -10.696539 0.12177128 0.022445499 0.47591409 -0.13304574 -10.696539 0 1019200 -10.69654 -10.69654 0.088855212 0.050532252 0.22135288 -0.0053194901 -10.69654 0 1019300 -10.696541 -10.696541 0.054426409 -0.023019949 0.068597978 0.1177012 -10.696541 0 1019400 -10.696541 -10.696541 -0.016710371 -0.010128856 -0.015179775 -0.024822482 -10.696541 0 1019500 -10.696541 -10.696541 0.0011734258 0.0017437208 0.0013784637 0.0003980927 -10.696541 0 1019544 -10.696541 -10.696541 -0.00033332982 -0.00051628745 -0.00042880073 -5.4901293e-05 -10.696541 0 Loop time of 3.4395 on 1 procs for 568 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6961776137 -10.6965409372 -10.6965409372 Force two-norm initial, final = 0.0699178 1.77949e-06 Force max component initial, final = 0.0682663 1.36049e-06 Final line search alpha, max atom move = 1 1.36049e-06 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9012 | 2.9012 | 2.9012 | 0.0 | 84.35 Neigh | 0.04644 | 0.04644 | 0.04644 | 0.0 | 1.35 Comm | 0.094261 | 0.094261 | 0.094261 | 0.0 | 2.74 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.03 Other | | 0.3962 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 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 : 1019544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019544 -10.70219 -10.70219 -8.9681997 2.7917179 -0.31429083 -29.382026 -10.70219 0 1019600 -10.702656 -10.702656 0.2675439 -0.5132575 0.53863137 0.77725784 -10.702656 0 1019700 -10.702669 -10.702669 0.10637083 -0.63577729 0.1452195 0.80967028 -10.702669 0 1019800 -10.702671 -10.702671 -0.0015260315 -0.16851939 -0.03367187 0.19761316 -10.702671 0 1019900 -10.702671 -10.702671 0.010790859 0.078956108 -0.045120742 -0.0014627877 -10.702671 0 1020000 -10.702671 -10.702671 0.0015927858 0.0079063665 -0.0058679618 0.0027399528 -10.702671 0 1020100 -10.702671 -10.702671 -0.00028400989 -0.000270404 -0.00020497612 -0.00037664955 -10.702671 0 1020141 -10.702671 -10.702671 0.00055140542 0.0003863032 0.00068823243 0.00057968062 -10.702671 0 Loop time of 3.67176 on 1 procs for 597 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7021900996 -10.7026712619 -10.7026712619 Force two-norm initial, final = 0.0794059 2.59361e-06 Force max component initial, final = 0.0774298 1.81295e-06 Final line search alpha, max atom move = 1 1.81295e-06 Iterations, force evaluations = 597 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9738 | 2.9738 | 2.9738 | 0.0 | 80.99 Neigh | 0.1564 | 0.1564 | 0.1564 | 0.0 | 4.26 Comm | 0.14083 | 0.14083 | 0.14083 | 0.0 | 3.84 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.017485 | 0.017485 | 0.017485 | 0.0 | 0.48 Other | | 0.383 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 32 Dangerous builds = 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 : 1020141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020141 -10.709138 -10.709138 -10.078786 2.6702296 -0.156208 -32.750379 -10.709138 0 1020200 -10.709724 -10.709724 0.1178835 0.85758385 0.41355551 -0.91748887 -10.709724 0 1020300 -10.709744 -10.709744 0.24595493 0.22455088 0.28722101 0.22609288 -10.709744 0 1020400 -10.709745 -10.709745 -0.075521726 -0.0984893 -0.048338775 -0.079737104 -10.709745 0 1020500 -10.709745 -10.709745 0.21238286 0.17146338 0.26302616 0.20265902 -10.709745 0 1020600 -10.709745 -10.709745 0.009760777 0.020952541 0.016567254 -0.0082374637 -10.709745 0 1020700 -10.709745 -10.709745 -0.00030132139 -0.0012716891 -0.000257431 0.00062515591 -10.709745 0 1020800 -10.709745 -10.709745 1.7904115e-05 5.0204314e-05 6.4715198e-05 -6.1207167e-05 -10.709745 0 1020900 -10.709745 -10.709745 5.3609233e-07 1.3430302e-06 -2.3168967e-07 4.9693643e-07 -10.709745 0 1020912 -10.709745 -10.709745 -8.6363079e-08 2.9038788e-08 -2.0822077e-07 -7.9907251e-08 -10.709745 0 Loop time of 4.66564 on 1 procs for 771 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7091384145 -10.7097453319 -10.7097453319 Force two-norm initial, final = 0.0884084 8.16725e-10 Force max component initial, final = 0.086266 5.48222e-10 Final line search alpha, max atom move = 0.5 2.74111e-10 Iterations, force evaluations = 771 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.042 | 4.042 | 4.042 | 0.0 | 86.63 Neigh | 0.069617 | 0.069617 | 0.069617 | 0.0 | 1.49 Comm | 0.089383 | 0.089383 | 0.089383 | 0.0 | 1.92 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0015194 | 0.0015194 | 0.0015194 | 0.0 | 0.03 Other | | 0.4628 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 23 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 : 1020912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020912 -10.716901 -10.716901 -10.930088 2.1446829 0.30394337 -35.23889 -10.716901 0 1021000 -10.717615 -10.717615 -0.34317584 -1.3589767 -0.025209052 0.35465825 -10.717615 0 1021100 -10.717617 -10.717617 0.2968546 0.16133813 0.41459474 0.31463093 -10.717617 0 1021200 -10.717618 -10.717618 0.33315155 0.4591936 0.47214838 0.068112685 -10.717618 0 1021300 -10.717619 -10.717619 -0.048007232 -0.064500382 -0.15620994 0.076688629 -10.717619 0 1021400 -10.717619 -10.717619 0.016166105 0.016964611 0.013156641 0.018377062 -10.717619 0 1021500 -10.717619 -10.717619 -0.00030593423 -0.0093497019 -0.015541809 0.023973708 -10.717619 0 1021600 -10.717619 -10.717619 0.0046141745 0.012055984 0.0101362 -0.0083496608 -10.717619 0 1021700 -10.717619 -10.717619 -0.00012576066 -0.00025142735 1.8949121e-06 -0.00012774955 -10.717619 0 1021800 -10.717619 -10.717619 -4.2828289e-06 -5.8335416e-07 -1.1797209e-05 -4.6792336e-07 -10.717619 0 1021830 -10.717619 -10.717619 -1.2978926e-06 1.7517199e-06 -2.4004937e-06 -3.2449041e-06 -10.717619 0 Loop time of 5.60951 on 1 procs for 918 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7169009101 -10.7176188257 -10.7176188257 Force two-norm initial, final = 0.0950014 1.24118e-08 Force max component initial, final = 0.0927735 8.54331e-09 Final line search alpha, max atom move = 1 8.54331e-09 Iterations, force evaluations = 918 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7218 | 4.7218 | 4.7218 | 0.0 | 84.18 Neigh | 0.074527 | 0.074527 | 0.074527 | 0.0 | 1.33 Comm | 0.19301 | 0.19301 | 0.19301 | 0.0 | 3.44 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.01 Modify | 0.0017769 | 0.0017769 | 0.0017769 | 0.0 | 0.03 Other | | 0.6181 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 32 Dangerous builds = 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 : 1021830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021830 -10.725244 -10.725244 -11.403087 1.4215972 0.78339243 -36.414251 -10.725244 0 1021900 -10.726025 -10.726025 -1.325377 -1.7239055 -1.1084379 -1.1437875 -10.726025 0 1022000 -10.72603 -10.72603 0.015214129 -0.012248275 -0.051214336 0.109105 -10.72603 0 1022100 -10.726031 -10.726031 -0.16788172 -0.1563547 -0.21892709 -0.12836338 -10.726031 0 1022200 -10.726032 -10.726032 0.54463543 0.86277205 0.50040086 0.27073339 -10.726032 0 1022300 -10.726032 -10.726032 0.00071277213 -0.0028034502 -0.00016628917 0.0051080558 -10.726032 0 1022384 -10.726032 -10.726032 -1.662493e-06 0.00010099243 2.832687e-05 -0.00013430678 -10.726032 0 Loop time of 3.38622 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 = -10.7252443777 -10.7260322992 -10.7260322992 Force two-norm initial, final = 0.0980952 4.56811e-07 Force max component initial, final = 0.095816 3.53425e-07 Final line search alpha, max atom move = 1 3.53425e-07 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8393 | 2.8393 | 2.8393 | 0.0 | 83.85 Neigh | 0.074102 | 0.074102 | 0.074102 | 0.0 | 2.19 Comm | 0.19595 | 0.19595 | 0.19595 | 0.0 | 5.79 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.03 Other | | 0.2757 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1022384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022384 -10.73373 -10.73373 -11.370125 0.15787881 1.4109518 -35.679204 -10.73373 0 1022400 -10.734358 -10.734358 -6.5618972 -12.214829 -13.262342 5.7914787 -10.734358 0 1022500 -10.734471 -10.734471 0.15617217 0.19026444 0.25906375 0.019188323 -10.734471 0 1022600 -10.734473 -10.734473 -0.061877131 -0.02220989 -0.21672656 0.053305055 -10.734473 0 1022700 -10.734473 -10.734473 -0.063480696 -0.12726136 -0.063489159 0.0003084311 -10.734473 0 1022800 -10.734474 -10.734474 0.067732223 0.10493936 0.053784035 0.044473274 -10.734474 0 1022900 -10.734474 -10.734474 0.0052043707 -0.0076642054 0.018168392 0.0051089252 -10.734474 0 1022994 -10.734474 -10.734474 -0.00016397394 -0.00035441738 -4.876871e-05 -8.8735736e-05 -10.734474 0 Loop time of 3.81465 on 1 procs for 610 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7337297722 -10.7344739157 -10.7344739157 Force two-norm initial, final = 0.0961106 1.44383e-06 Force max component initial, final = 0.0938297 9.31457e-07 Final line search alpha, max atom move = 1 9.31457e-07 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1648 | 3.1648 | 3.1648 | 0.0 | 82.96 Neigh | 0.10199 | 0.10199 | 0.10199 | 0.0 | 2.67 Comm | 0.17865 | 0.17865 | 0.17865 | 0.0 | 4.68 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.03 Other | | 0.3679 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 1022994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022994 -10.741608 -10.741608 -10.347828 -1.4947544 2.5586364 -32.107365 -10.741608 0 1023000 -10.742017 -10.742017 -2.2433348 -2.3483058 -2.5113015 -1.8703971 -10.742017 0 1023100 -10.742195 -10.742195 -0.16501367 -0.93490632 -0.12172509 0.56159039 -10.742195 0 1023200 -10.742203 -10.742203 0.4168935 0.32112377 0.79469364 0.13486308 -10.742203 0 1023300 -10.742207 -10.742207 -0.095018029 0.33797758 -0.45357361 -0.16945806 -10.742207 0 1023400 -10.742214 -10.742214 0.19772635 0.19929096 0.16326003 0.23062805 -10.742214 0 1023500 -10.742214 -10.742214 0.0037619276 -0.0095929297 -0.0052129852 0.026091698 -10.742214 0 1023600 -10.742214 -10.742214 -0.00071333705 -0.00092165158 -0.001122367 -9.5992601e-05 -10.742214 0 1023650 -10.742214 -10.742214 -0.00085043312 -0.0010386529 -0.0008974362 -0.00061521028 -10.742214 0 Loop time of 4.08338 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7416084462 -10.7422141894 -10.7422141894 Force two-norm initial, final = 0.0867965 3.9877e-06 Force max component initial, final = 0.0843941 2.72864e-06 Final line search alpha, max atom move = 1 2.72864e-06 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.507 | 3.507 | 3.507 | 0.0 | 85.88 Neigh | 0.082777 | 0.082777 | 0.082777 | 0.0 | 2.03 Comm | 0.10704 | 0.10704 | 0.10704 | 0.0 | 2.62 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.03 Other | | 0.385 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 48 Dangerous builds = 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 : 1023650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023650 -10.748026 -10.748026 -8.3187875 -3.5234434 4.0308735 -25.463793 -10.748026 0 1023700 -10.748369 -10.748369 -0.48714813 0.2788564 -1.0880954 -0.65220542 -10.748369 0 1023800 -10.748389 -10.748389 -0.37097821 -0.2635002 0.58246282 -1.4318972 -10.748389 0 1023900 -10.748405 -10.748405 0.38735585 -0.38472858 0.71289273 0.83390338 -10.748405 0 1024000 -10.748408 -10.748408 -0.072086615 0.033183482 -0.26732682 0.017883497 -10.748408 0 1024100 -10.748408 -10.748408 -0.037923892 -0.071551629 0.011368799 -0.053588848 -10.748408 0 1024200 -10.748408 -10.748408 0.0055985391 -0.031439142 0.029999334 0.018235425 -10.748408 0 1024300 -10.748408 -10.748408 0.0078071329 -0.012818938 0.034847723 0.0013926136 -10.748408 0 1024400 -10.748408 -10.748408 3.169135e-05 0.00032430442 4.9593981e-05 -0.00027882435 -10.748408 0 1024500 -10.748408 -10.748408 -3.8496157e-05 0.00015936027 0.00028122911 -0.00055607786 -10.748408 0 1024600 -10.748408 -10.748408 -1.1433857e-05 -1.2266566e-05 -5.1297667e-05 2.9262662e-05 -10.748408 0 1024687 -10.748408 -10.748408 3.5158335e-07 2.4084599e-07 6.3699071e-07 1.7691336e-07 -10.748408 0 Loop time of 6.23773 on 1 procs for 1037 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7480264706 -10.7484084905 -10.7484084905 Force two-norm initial, final = 0.0700143 1.97512e-09 Force max component initial, final = 0.0669027 1.67294e-09 Final line search alpha, max atom move = 1 1.67294e-09 Iterations, force evaluations = 1037 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.358 | 5.358 | 5.358 | 0.0 | 85.90 Neigh | 0.068503 | 0.068503 | 0.068503 | 0.0 | 1.10 Comm | 0.13085 | 0.13085 | 0.13085 | 0.0 | 2.10 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.01 Modify | 0.002033 | 0.002033 | 0.002033 | 0.0 | 0.03 Other | | 0.678 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1024687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024687 -10.752155 -10.752155 -5.3422827 -5.6551592 5.6799321 -16.051621 -10.752155 0 1024700 -10.752282 -10.752282 0.23500364 0.2288111 -0.43022665 0.90642646 -10.752282 0 1024800 -10.752307 -10.752307 -0.4825115 -0.60884019 0.083791554 -0.92248588 -10.752307 0 1024900 -10.752309 -10.752309 -0.015878909 -0.10000922 0.091928336 -0.039555844 -10.752309 0 1025000 -10.75231 -10.75231 -0.054831721 -0.13363556 0.025422489 -0.056282089 -10.75231 0 1025100 -10.75231 -10.75231 0.00046725052 0.0015410659 0.0074790281 -0.0076183425 -10.75231 0 1025200 -10.75231 -10.75231 -0.0068058891 -0.0028808392 -0.010275212 -0.0072616158 -10.75231 0 1025300 -10.75231 -10.75231 -0.0004418648 -0.0017692377 0.00017306474 0.00027057851 -10.75231 0 1025393 -10.75231 -10.75231 -1.6482657e-08 -1.3242046e-08 -4.249321e-07 3.8872617e-07 -10.75231 0 Loop time of 4.26562 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7521549558 -10.7523100837 -10.7523100837 Force two-norm initial, final = 0.0481235 1.24681e-07 Force max component initial, final = 0.0421598 2.53938e-08 Final line search alpha, max atom move = 0.5 1.26969e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5471 | 3.5471 | 3.5471 | 0.0 | 83.16 Neigh | 0.027627 | 0.027627 | 0.027627 | 0.0 | 0.65 Comm | 0.21727 | 0.21727 | 0.21727 | 0.0 | 5.09 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.03 Other | | 0.472 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025393 -10.753537 -10.753537 -1.8148155 -7.4940686 7.2059181 -5.1562961 -10.753537 0 1025400 -10.753554 -10.753554 0.11927452 0.28373169 0.28647577 -0.2123839 -10.753554 0 1025500 -10.753561 -10.753561 0.051169161 0.022412103 0.092718307 0.038377072 -10.753561 0 1025600 -10.753561 -10.753561 -0.0019593347 -0.030672717 -0.0034707349 0.028265448 -10.753561 0 1025700 -10.753561 -10.753561 0.0021468868 -0.0012871052 0.00032876084 0.0073990046 -10.753561 0 1025800 -10.753561 -10.753561 -4.3073628e-05 -3.790205e-05 -3.5844931e-05 -5.5473902e-05 -10.753561 0 1025900 -10.753561 -10.753561 -1.5665297e-06 -2.6954765e-06 -2.278391e-06 2.7427849e-07 -10.753561 0 1026000 -10.753561 -10.753561 -6.0107141e-08 -3.2406974e-07 -3.0496233e-07 4.4871065e-07 -10.753561 0 1026100 -10.753561 -10.753561 -2.0486687e-10 -1.9968194e-08 2.0104192e-08 -7.5059798e-10 -10.753561 0 1026128 -10.753561 -10.753561 -9.0631187e-09 3.6755679e-09 -1.7633433e-09 -2.9101581e-08 -10.753561 0 Loop time of 4.40662 on 1 procs for 735 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7535370496 -10.7535610902 -10.7535610902 Force two-norm initial, final = 0.030692 7.80548e-11 Force max component initial, final = 0.0196794 7.64222e-11 Final line search alpha, max atom move = 1 7.64222e-11 Iterations, force evaluations = 735 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7515 | 3.7515 | 3.7515 | 0.0 | 85.13 Neigh | 0.022524 | 0.022524 | 0.022524 | 0.0 | 0.51 Comm | 0.10345 | 0.10345 | 0.10345 | 0.0 | 2.35 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.021847 | 0.021847 | 0.021847 | 0.0 | 0.50 Other | | 0.5071 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1026128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026128 -10.752331 -10.752331 1.8060342 -8.5109991 8.3598059 5.5692958 -10.752331 0 1026200 -10.752356 -10.752356 0.042689439 0.028079614 0.052518376 0.047470328 -10.752356 0 1026300 -10.752356 -10.752356 -0.032084459 -0.077856558 -0.084080284 0.065683464 -10.752356 0 1026400 -10.752356 -10.752356 0.018977269 0.010980651 0.014199249 0.031751908 -10.752356 0 1026500 -10.752356 -10.752356 0.0072944448 0.0017843834 0.0091953209 0.01090363 -10.752356 0 1026600 -10.752356 -10.752356 -0.00788121 -0.0037931651 -0.011921116 -0.007929349 -10.752356 0 1026700 -10.752356 -10.752356 0.0017705808 0.00018659179 0.0036237464 0.0015014043 -10.752356 0 1026800 -10.752356 -10.752356 -7.8919375e-05 0.00010110874 -0.00031257261 -2.5294256e-05 -10.752356 0 1026844 -10.752356 -10.752356 1.2233216e-06 -3.0373039e-06 3.6042503e-06 3.1030183e-06 -10.752356 0 Loop time of 4.26285 on 1 procs for 716 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7523311366 -10.7523561098 -10.7523561098 Force two-norm initial, final = 0.0347571 3.15738e-07 Force max component initial, final = 0.0223484 6.74996e-08 Final line search alpha, max atom move = 0.5 3.37498e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5889 | 3.5889 | 3.5889 | 0.0 | 84.19 Neigh | 0.022649 | 0.022649 | 0.022649 | 0.0 | 0.53 Comm | 0.12765 | 0.12765 | 0.12765 | 0.0 | 2.99 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.001369 | 0.001369 | 0.001369 | 0.0 | 0.03 Other | | 0.522 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026844 -10.749221 -10.749221 4.2903879 -9.2358779 8.8167972 13.290244 -10.749221 0 1026900 -10.749321 -10.749321 -0.00017120431 0.20972264 -0.18912772 -0.021108538 -10.749321 0 1027000 -10.749323 -10.749323 0.013185769 0.0081495536 0.013792591 0.017615162 -10.749323 0 1027100 -10.749323 -10.749323 0.0012943751 0.0012975241 0.0016662087 0.00091939255 -10.749323 0 1027199 -10.749323 -10.749323 -3.6411274e-07 -3.5705265e-06 8.9940253e-07 1.5787858e-06 -10.749323 0 Loop time of 2.17103 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.749220664 -10.7493228804 -10.7493228804 Force two-norm initial, final = 0.0490589 3.04538e-07 Force max component initial, final = 0.0349001 6.71412e-08 Final line search alpha, max atom move = 0.5 3.35706e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8388 | 1.8388 | 1.8388 | 0.0 | 84.70 Neigh | 0.0021958 | 0.0021958 | 0.0021958 | 0.0 | 0.10 Comm | 0.11085 | 0.11085 | 0.11085 | 0.0 | 5.11 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.021083 | 0.021083 | 0.021083 | 0.0 | 0.97 Other | | 0.198 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 1027199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027199 -10.745104 -10.745104 5.6807826 -9.093892 8.3788396 17.7574 -10.745104 0 1027200 -10.745116 -10.745116 -4.5570614 -6.6609708 -2.6267178 -4.3834958 -10.745116 0 1027300 -10.745271 -10.745271 0.54642422 0.78455159 0.54611846 0.30860262 -10.745271 0 1027400 -10.745275 -10.745275 0.007544096 -0.088688473 0.24652549 -0.13520473 -10.745275 0 1027500 -10.745276 -10.745276 0.20218944 0.3676554 0.093810451 0.14510246 -10.745276 0 1027600 -10.745278 -10.745278 0.00079905108 -0.00035900835 -0.00014808872 0.0029042503 -10.745278 0 1027700 -10.745278 -10.745278 0.00045514922 0.0023377835 -0.0010575756 8.5239757e-05 -10.745278 0 1027800 -10.745278 -10.745278 -2.7725229e-05 0.00014869772 -4.7343621e-05 -0.00018452979 -10.745278 0 1027859 -10.745278 -10.745278 -9.1074593e-06 0.00010002391 -9.3599354e-06 -0.00011798635 -10.745278 0 Loop time of 4.00491 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7451039853 -10.7452775628 -10.7452775628 Force two-norm initial, final = 0.0578444 4.14933e-07 Force max component initial, final = 0.0466381 3.09856e-07 Final line search alpha, max atom move = 1 3.09856e-07 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4695 | 3.4695 | 3.4695 | 0.0 | 86.63 Neigh | 0.0874 | 0.0874 | 0.0874 | 0.0 | 2.18 Comm | 0.12197 | 0.12197 | 0.12197 | 0.0 | 3.05 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0013103 | 0.0013103 | 0.0013103 | 0.0 | 0.03 Other | | 0.3245 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 1027859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027859 -10.740723 -10.740723 6.0556839 -8.5695512 7.3824189 19.354184 -10.740723 0 1027900 -10.740916 -10.740916 -0.056276987 -0.10844785 -0.022615965 -0.037767148 -10.740916 0 1028000 -10.740924 -10.740924 -0.0051417892 -0.011415429 -0.0071608261 0.0031508871 -10.740924 0 1028100 -10.740925 -10.740925 -0.0012900322 0.00072688533 -0.0029095537 -0.0016874283 -10.740925 0 1028200 -10.740925 -10.740925 -0.0025914631 -0.00064721578 0.0021802826 -0.0093074561 -10.740925 0 1028300 -10.740925 -10.740925 0.00023686263 0.00023135156 0.00022614778 0.00025308855 -10.740925 0 1028325 -10.740925 -10.740925 -0.00023975021 -0.00012429554 -0.00014844093 -0.00044651415 -10.740925 0 Loop time of 2.7966 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 = -10.7407226619 -10.7409245212 -10.7409245212 Force two-norm initial, final = 0.0600306 1.28659e-06 Force max component initial, final = 0.0508424 1.17288e-06 Final line search alpha, max atom move = 1 1.17288e-06 Iterations, force evaluations = 466 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2753 | 2.2753 | 2.2753 | 0.0 | 81.36 Neigh | 0.025718 | 0.025718 | 0.025718 | 0.0 | 0.92 Comm | 0.098258 | 0.098258 | 0.098258 | 0.0 | 3.51 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.03 Other | | 0.3963 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1028325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028325 -10.736621 -10.736621 6.0016932 -6.8690212 6.2533879 18.620713 -10.736621 0 1028400 -10.736806 -10.736806 0.036779787 0.52760809 0.022432907 -0.43970164 -10.736806 0 1028500 -10.736807 -10.736807 0.098075835 0.23138267 -0.073604157 0.13644899 -10.736807 0 1028600 -10.736807 -10.736807 -0.010268487 -0.037810969 -0.028421354 0.035426862 -10.736807 0 1028700 -10.736807 -10.736807 0.035979547 0.063501143 0.068676473 -0.024238976 -10.736807 0 1028800 -10.736807 -10.736807 -0.017616088 -0.029266489 -0.026364054 0.0027822792 -10.736807 0 1028900 -10.736807 -10.736807 3.8991009e-05 5.8515408e-05 5.6435306e-05 2.0223131e-06 -10.736807 0 1029000 -10.736807 -10.736807 -1.8013029e-06 -4.9367226e-06 -3.6532386e-06 3.1860524e-06 -10.736807 0 1029036 -10.736807 -10.736807 8.5587013e-09 2.8976158e-08 3.0054254e-07 -3.0384259e-07 -10.736807 0 Loop time of 4.27697 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7366213318 -10.7368070706 -10.7368070706 Force two-norm initial, final = 0.0558026 6.36905e-09 Force max component initial, final = 0.0489267 1.17075e-09 Final line search alpha, max atom move = 0.5 5.85373e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6704 | 3.6704 | 3.6704 | 0.0 | 85.82 Neigh | 0.021731 | 0.021731 | 0.021731 | 0.0 | 0.51 Comm | 0.086744 | 0.086744 | 0.086744 | 0.0 | 2.03 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.03 Other | | 0.4965 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 1029036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029036 -10.733146 -10.733146 5.2584747 -5.445287 5.1587855 16.061926 -10.733146 0 1029100 -10.73328 -10.73328 -0.26541526 -0.11229908 -0.15556819 -0.5283785 -10.73328 0 1029200 -10.733282 -10.733282 0.036938096 0.082259168 0.083917999 -0.05536288 -10.733282 0 1029300 -10.733282 -10.733282 0.048730437 0.019857853 0.021951634 0.10438182 -10.733282 0 1029400 -10.733282 -10.733282 -0.069197766 -0.08529735 -0.046247512 -0.076048435 -10.733282 0 1029500 -10.733282 -10.733282 0.001337184 -0.00096504054 0.0024494921 0.0025271004 -10.733282 0 1029600 -10.733282 -10.733282 1.2079004e-05 1.0555031e-05 2.3571612e-05 2.1103705e-06 -10.733282 0 1029700 -10.733282 -10.733282 -3.3551801e-07 -5.9730094e-07 -2.2540244e-07 -1.8385066e-07 -10.733282 0 1029774 -10.733282 -10.733282 -3.0273608e-08 -1.1795393e-08 -4.5930884e-08 -3.3094548e-08 -10.733282 0 Loop time of 4.43186 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7331457294 -10.7332819385 -10.7332819385 Force two-norm initial, final = 0.0475687 1.6304e-10 Force max component initial, final = 0.0422132 1.20731e-10 Final line search alpha, max atom move = 1 1.20731e-10 Iterations, force evaluations = 738 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9279 | 3.9279 | 3.9279 | 0.0 | 88.63 Neigh | 0.0043612 | 0.0043612 | 0.0043612 | 0.0 | 0.10 Comm | 0.083519 | 0.083519 | 0.083519 | 0.0 | 1.88 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0014281 | 0.0014281 | 0.0014281 | 0.0 | 0.03 Other | | 0.4145 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029774 -10.730487 -10.730487 3.9427867 -4.0564356 3.5849849 12.299811 -10.730487 0 1029800 -10.730562 -10.730562 -1.1662285 -1.4967898 -0.28399738 -1.7178982 -10.730562 0 1029900 -10.730567 -10.730567 -0.047185268 -0.030293146 -0.14208308 0.030820424 -10.730567 0 1030000 -10.730567 -10.730567 -0.01622969 0.032262238 -0.074432761 -0.0065185462 -10.730567 0 1030100 -10.730568 -10.730568 -0.040867274 -0.022681979 -0.024522031 -0.075397811 -10.730568 0 1030200 -10.730568 -10.730568 -0.0086856375 -0.016212345 -0.012980549 0.0031359818 -10.730568 0 1030300 -10.730568 -10.730568 0.0030341859 0.0044474084 -0.0017243397 0.0063794889 -10.730568 0 1030400 -10.730568 -10.730568 0.0010665525 0.0019733835 0.0029042009 -0.001677927 -10.730568 0 1030436 -10.730568 -10.730568 0.00011506001 0.00038699828 -0.00043104397 0.00038922573 -10.730568 0 Loop time of 4.00115 on 1 procs for 662 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7304867891 -10.7305676345 -10.7305676345 Force two-norm initial, final = 0.0360866 1.87862e-06 Force max component initial, final = 0.0323323 1.13321e-06 Final line search alpha, max atom move = 1 1.13321e-06 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4477 | 3.4477 | 3.4477 | 0.0 | 86.17 Neigh | 0.044291 | 0.044291 | 0.044291 | 0.0 | 1.11 Comm | 0.12174 | 0.12174 | 0.12174 | 0.0 | 3.04 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0012984 | 0.0012984 | 0.0012984 | 0.0 | 0.03 Other | | 0.3859 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1030436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030436 -10.728755 -10.728755 2.9204405 -2.2022834 2.3044797 8.6591252 -10.728755 0 1030500 -10.728792 -10.728792 0.14112282 -0.36992971 0.59709102 0.19620716 -10.728792 0 1030600 -10.728793 -10.728793 0.022950646 0.046270187 0.0042379047 0.018343846 -10.728793 0 1030700 -10.728793 -10.728793 -0.0029120415 0.015678275 0.0021326237 -0.026547023 -10.728793 0 1030800 -10.728793 -10.728793 0.0027981297 0.0051393676 -0.0031179653 0.0063729867 -10.728793 0 1030900 -10.728793 -10.728793 0.00030332708 -0.0005647024 0.00090486166 0.00056982197 -10.728793 0 1031000 -10.728793 -10.728793 0.00048188511 0.0015874042 0.0013529956 -0.0014947445 -10.728793 0 1031100 -10.728793 -10.728793 6.2030416e-05 2.4535416e-05 -4.1882473e-05 0.0002034383 -10.728793 0 1031162 -10.728793 -10.728793 2.255296e-06 3.3636411e-06 -9.8491845e-07 4.3871653e-06 -10.728793 0 Loop time of 4.33958 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7287550086 -10.7287932771 -10.7287932771 Force two-norm initial, final = 0.0247608 8.80321e-08 Force max component initial, final = 0.0227656 1.9198e-08 Final line search alpha, max atom move = 0.5 9.59902e-09 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8315 | 3.8315 | 3.8315 | 0.0 | 88.29 Neigh | 0.0022001 | 0.0022001 | 0.0022001 | 0.0 | 0.05 Comm | 0.087042 | 0.087042 | 0.087042 | 0.0 | 2.01 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.0013821 | 0.0013821 | 0.0013821 | 0.0 | 0.03 Other | | 0.4172 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1031162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031162 -10.728013 -10.728013 1.384137 -0.84330576 1.0053501 3.9903668 -10.728013 0 1031200 -10.728022 -10.728022 0.18479799 0.26436057 0.037592986 0.25244041 -10.728022 0 1031300 -10.728023 -10.728023 0.0041806074 -0.0033912087 0.0065693578 0.0093636731 -10.728023 0 1031400 -10.728023 -10.728023 0.0043682393 -0.0061155825 0.018903373 0.0003169273 -10.728023 0 1031500 -10.728023 -10.728023 0.0041583969 0.010061451 0.0063331767 -0.0039194372 -10.728023 0 1031600 -10.728023 -10.728023 -0.00034017671 -3.1543939e-05 0.00081796366 -0.0018069499 -10.728023 0 1031700 -10.728023 -10.728023 1.0158699e-05 -7.8305727e-05 -1.0991756e-06 0.000109881 -10.728023 0 1031785 -10.728023 -10.728023 2.1445755e-06 2.0275587e-06 2.8851988e-06 1.5209692e-06 -10.728023 0 Loop time of 3.74335 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7280134495 -10.7280225473 -10.7280225473 Force two-norm initial, final = 0.0112953 1.0766e-08 Force max component initial, final = 0.0104923 7.58671e-09 Final line search alpha, max atom move = 1 7.58671e-09 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2054 | 3.2054 | 3.2054 | 0.0 | 85.63 Neigh | 0.039011 | 0.039011 | 0.039011 | 0.0 | 1.04 Comm | 0.038597 | 0.038597 | 0.038597 | 0.0 | 1.03 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.001251 | 0.001251 | 0.001251 | 0.0 | 0.03 Other | | 0.4589 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1031785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031785 -10.728272 -10.728272 -0.36910149 0.23278391 -0.26016836 -1.07992 -10.728272 0 1031800 -10.728273 -10.728273 0.027274176 0.041758658 0.040539412 -0.00047554292 -10.728273 0 1031900 -10.728273 -10.728273 0.032222221 -0.018766866 0.056501082 0.058932449 -10.728273 0 1032000 -10.728273 -10.728273 0.0007426882 -0.00021489934 0.00077829639 0.0016646675 -10.728273 0 1032100 -10.728273 -10.728273 9.8134352e-06 -3.3358906e-07 2.6843195e-05 2.9306998e-06 -10.728273 0 1032140 -10.728273 -10.728273 -8.8796851e-09 -5.234734e-07 3.270674e-07 1.6976695e-07 -10.728273 0 Loop time of 2.12333 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7282718558 -10.7282732903 -10.7282732903 Force two-norm initial, final = 0.00312712 3.19433e-08 Force max component initial, final = 0.0028397 6.37419e-09 Final line search alpha, max atom move = 0.5 3.1871e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.871 | 1.871 | 1.871 | 0.0 | 88.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074005 | 0.074005 | 0.074005 | 0.0 | 3.49 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.03 Other | | 0.1775 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032140 -10.729512 -10.729512 -1.8620388 1.5416016 -1.4957085 -5.6320096 -10.729512 0 1032200 -10.729528 -10.729528 -0.2271256 0.13662422 -0.51309872 -0.30490232 -10.729528 0 1032300 -10.729529 -10.729529 0.0094299832 0.0023145817 -0.013543488 0.039518856 -10.729529 0 1032400 -10.729529 -10.729529 0.027760069 0.0097387011 0.052714254 0.020827253 -10.729529 0 1032500 -10.729529 -10.729529 0.00019180214 0.0083947938 0.0096326481 -0.017452035 -10.729529 0 1032600 -10.729529 -10.729529 -0.006610258 -0.0085950259 -0.00032548233 -0.010910266 -10.729529 0 1032674 -10.729529 -10.729529 0.00078779466 0.00012450525 0.00029315101 0.0019457277 -10.729529 0 Loop time of 3.20779 on 1 procs for 534 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7295118038 -10.7295291933 -10.7295291933 Force two-norm initial, final = 0.0161818 5.22061e-06 Force max component initial, final = 0.0148094 5.11636e-06 Final line search alpha, max atom move = 1 5.11636e-06 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7102 | 2.7102 | 2.7102 | 0.0 | 84.49 Neigh | 0.003207 | 0.003207 | 0.003207 | 0.0 | 0.10 Comm | 0.11709 | 0.11709 | 0.11709 | 0.0 | 3.65 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.00 Modify | 0.021545 | 0.021545 | 0.021545 | 0.0 | 0.67 Other | | 0.3556 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1032674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032674 -10.731701 -10.731701 -3.2547337 2.8319226 -2.7116611 -9.8844628 -10.731701 0 1032700 -10.731749 -10.731749 0.14801073 0.1627968 0.12078994 0.16044546 -10.731749 0 1032800 -10.731754 -10.731754 0.023853355 0.071991661 -0.031975571 0.031543975 -10.731754 0 1032900 -10.731754 -10.731754 -0.05226251 -0.049220912 -0.078551046 -0.029015574 -10.731754 0 1033000 -10.731754 -10.731754 0.0027264215 -0.0022036086 -0.024898886 0.035281759 -10.731754 0 1033100 -10.731754 -10.731754 0.00024835109 0.00011867794 0.00061134347 1.5031871e-05 -10.731754 0 1033184 -10.731754 -10.731754 7.9878214e-05 7.3274091e-05 -0.00016994789 0.00033630844 -10.731754 0 Loop time of 3.0465 on 1 procs for 510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7317006847 -10.7317537829 -10.7317537829 Force two-norm initial, final = 0.0285324 1.02065e-06 Force max component initial, final = 0.0259892 8.84276e-07 Final line search alpha, max atom move = 1 8.84276e-07 Iterations, force evaluations = 510 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3375 | 2.3375 | 2.3375 | 0.0 | 76.73 Neigh | 0.022756 | 0.022756 | 0.022756 | 0.0 | 0.75 Comm | 0.1204 | 0.1204 | 0.1204 | 0.0 | 3.95 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.03 Other | | 0.5647 | | | 18.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1033184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033184 -10.734762 -10.734762 -4.4755402 4.1085598 -3.9102718 -13.624909 -10.734762 0 1033200 -10.734848 -10.734848 -0.99921061 -0.76872897 3.1679428 -5.3968457 -10.734848 0 1033300 -10.734864 -10.734864 -0.0047397887 -0.0033015548 0.0035169978 -0.014434809 -10.734864 0 1033400 -10.734864 -10.734864 -0.0027835567 -0.0012372859 -0.0023054937 -0.0048078904 -10.734864 0 1033500 -10.734864 -10.734864 -0.00062569974 -0.00027623756 4.3622717e-05 -0.0016444844 -10.734864 0 1033540 -10.734864 -10.734864 -1.2293436e-07 1.2563435e-07 -1.113175e-07 -3.8311993e-07 -10.734864 0 Loop time of 2.15078 on 1 procs for 356 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7347617103 -10.7348637627 -10.7348637627 Force two-norm initial, final = 0.0395889 5.93105e-08 Force max component initial, final = 0.0358192 1.1332e-08 Final line search alpha, max atom move = 0.5 5.66601e-09 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8391 | 1.8391 | 1.8391 | 0.0 | 85.51 Neigh | 0.026798 | 0.026798 | 0.026798 | 0.0 | 1.25 Comm | 0.11117 | 0.11117 | 0.11117 | 0.0 | 5.17 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.03 Other | | 0.1729 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 1033540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033540 -10.738552 -10.738552 -5.6298213 5.2982791 -5.5427782 -16.644965 -10.738552 0 1033600 -10.738704 -10.738704 0.88617756 -0.22060281 1.860568 1.0185675 -10.738704 0 1033700 -10.738706 -10.738706 -0.16197614 -0.14968146 -0.13420526 -0.20204169 -10.738706 0 1033800 -10.738707 -10.738707 -0.077318442 -0.11169348 -0.074370402 -0.045891444 -10.738707 0 1033900 -10.738707 -10.738707 0.010762215 0.02711041 0.011855611 -0.0066793763 -10.738707 0 1034000 -10.738707 -10.738707 0.012143436 0.019798792 0.010660953 0.0059705629 -10.738707 0 1034100 -10.738707 -10.738707 7.0759247e-05 3.0074645e-05 0.00015092504 3.1278056e-05 -10.738707 0 1034200 -10.738707 -10.738707 1.2525969e-05 1.133838e-05 4.23521e-05 -1.6112575e-05 -10.738707 0 1034207 -10.738707 -10.738707 -6.0245886e-06 5.0228269e-06 -1.1502952e-05 -1.1593641e-05 -10.738707 0 Loop time of 4.01903 on 1 procs for 667 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7385522332 -10.7387068582 -10.7387068582 Force two-norm initial, final = 0.0491306 5.11301e-08 Force max component initial, final = 0.0437507 3.04748e-08 Final line search alpha, max atom move = 1 3.04748e-08 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2223 | 3.2223 | 3.2223 | 0.0 | 80.18 Neigh | 0.10344 | 0.10344 | 0.10344 | 0.0 | 2.57 Comm | 0.10192 | 0.10192 | 0.10192 | 0.0 | 2.54 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.041923 | 0.041923 | 0.041923 | 0.0 | 1.04 Other | | 0.5493 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 1034207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034207 -10.742825 -10.742825 -5.8710521 6.7824594 -6.1888536 -18.206762 -10.742825 0 1034300 -10.743005 -10.743005 -0.92346197 -0.96283384 -0.98655856 -0.82099351 -10.743005 0 1034400 -10.743011 -10.743011 0.01488552 -0.13040433 -0.12137541 0.2964363 -10.743011 0 1034500 -10.743012 -10.743012 -0.064160829 0.080701681 0.085475215 -0.35865938 -10.743012 0 1034600 -10.743013 -10.743013 -0.072528758 -0.11648924 -0.07988736 -0.021209678 -10.743013 0 1034700 -10.743013 -10.743013 -0.035765646 -0.027934034 -0.040082827 -0.039280077 -10.743013 0 1034800 -10.743013 -10.743013 -0.0072427802 -0.0073617789 -0.0049680885 -0.0093984734 -10.743013 0 1034900 -10.743013 -10.743013 -0.0016545074 -0.00035208024 -0.0012221806 -0.0033892613 -10.743013 0 1034913 -10.743013 -10.743013 -1.9052121e-07 -3.0057331e-06 2.7089122e-06 -2.7474265e-07 -10.743013 0 Loop time of 4.26477 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.742824913 -10.7430128396 -10.7430128396 Force two-norm initial, final = 0.0546331 4.06951e-07 Force max component initial, final = 0.0478451 9.10829e-08 Final line search alpha, max atom move = 0.5 4.55414e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5872 | 3.5872 | 3.5872 | 0.0 | 84.11 Neigh | 0.090719 | 0.090719 | 0.090719 | 0.0 | 2.13 Comm | 0.14055 | 0.14055 | 0.14055 | 0.0 | 3.30 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 0.03 Other | | 0.4446 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034913 -10.747163 -10.747163 -5.8175138 7.7955859 -7.147565 -18.100562 -10.747163 0 1035000 -10.74735 -10.74735 -0.053954003 0.19120943 0.097670367 -0.45074181 -10.74735 0 1035100 -10.747352 -10.747352 0.074952327 0.1328587 0.032321381 0.059676899 -10.747352 0 1035200 -10.747352 -10.747352 0.026782105 0.15426794 -0.049340518 -0.024581111 -10.747352 0 1035300 -10.747352 -10.747352 0.0095306418 0.0066133903 0.0059037623 0.016074773 -10.747352 0 1035400 -10.747352 -10.747352 -0.0010047864 0.002623389 -0.0022800177 -0.0033577304 -10.747352 0 1035418 -10.747352 -10.747352 -0.00061220506 -0.00027595602 -0.0010767717 -0.00048388744 -10.747352 0 Loop time of 3.07248 on 1 procs for 505 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7471631985 -10.7473521275 -10.7473521275 Force two-norm initial, final = 0.0561035 3.32508e-06 Force max component initial, final = 0.0475549 2.82869e-06 Final line search alpha, max atom move = 1 2.82869e-06 Iterations, force evaluations = 505 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5332 | 2.5332 | 2.5332 | 0.0 | 82.45 Neigh | 0.072857 | 0.072857 | 0.072857 | 0.0 | 2.37 Comm | 0.13728 | 0.13728 | 0.13728 | 0.0 | 4.47 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.021388 | 0.021388 | 0.021388 | 0.0 | 0.70 Other | | 0.3076 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 1035418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035418 -10.750963 -10.750963 -5.0511279 8.5331128 -8.1056716 -15.580825 -10.750963 0 1035500 -10.751099 -10.751099 0.11618484 0.24252254 -0.69897421 0.80500619 -10.751099 0 1035600 -10.751105 -10.751105 0.086971351 0.13813563 -0.051998058 0.17477648 -10.751105 0 1035700 -10.751106 -10.751106 0.090473829 0.16992175 0.098280507 0.0032192306 -10.751106 0 1035800 -10.751107 -10.751107 0.089495772 0.058793234 0.14710857 0.062585517 -10.751107 0 1035900 -10.751107 -10.751107 -5.8641217e-05 0.0013725242 -0.00025020098 -0.0012982468 -10.751107 0 1035920 -10.751107 -10.751107 -0.00020306739 0.0011277196 -0.00036677843 -0.0013701434 -10.751107 0 Loop time of 2.99145 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 = -10.7509631756 -10.7511067298 -10.7511067298 Force two-norm initial, final = 0.0521238 4.84152e-06 Force max component initial, final = 0.0409257 3.59918e-06 Final line search alpha, max atom move = 1 3.59918e-06 Iterations, force evaluations = 502 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6592 | 2.6592 | 2.6592 | 0.0 | 88.89 Neigh | 0.0021291 | 0.0021291 | 0.0021291 | 0.0 | 0.07 Comm | 0.099244 | 0.099244 | 0.099244 | 0.0 | 3.32 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.03 Other | | 0.2297 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035920 -10.753445 -10.753445 -3.1832612 8.6004755 -8.1711308 -9.9791284 -10.753445 0 1036000 -10.753508 -10.753508 -0.30546926 -0.23582124 -0.40998856 -0.270598 -10.753508 0 1036100 -10.753509 -10.753509 -0.035886244 -0.025052449 -0.054576238 -0.028030045 -10.753509 0 1036200 -10.753509 -10.753509 -0.00048101967 7.6536303e-05 -0.00079967694 -0.00071991839 -10.753509 0 1036300 -10.753509 -10.753509 -1.4697196e-05 -6.4311605e-05 5.9222142e-05 -3.9002123e-05 -10.753509 0 1036337 -10.753509 -10.753509 0.00013257815 0.00052178409 0.00024069803 -0.00036474766 -10.753509 0 Loop time of 2.47576 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7534447049 -10.7535087093 -10.7535087093 Force two-norm initial, final = 0.0411666 1.84143e-06 Force max component initial, final = 0.026207 1.3698e-06 Final line search alpha, max atom move = 1 1.3698e-06 Iterations, force evaluations = 417 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9761 | 1.9761 | 1.9761 | 0.0 | 79.82 Neigh | 0.0021241 | 0.0021241 | 0.0021241 | 0.0 | 0.09 Comm | 0.11698 | 0.11698 | 0.11698 | 0.0 | 4.72 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.041689 | 0.041689 | 0.041689 | 0.0 | 1.68 Other | | 0.3387 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1036337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036337 -10.753769 -10.753769 -0.25372219 8.2923286 -7.8750073 -1.1784879 -10.753769 0 1036400 -10.753779 -10.753779 -0.016476434 -0.14759926 0.098590638 -0.00042068275 -10.753779 0 1036500 -10.753779 -10.753779 -0.024291454 0.040337954 0.049052556 -0.16226487 -10.753779 0 1036600 -10.753779 -10.753779 -0.039565671 -0.060936188 -0.069940392 0.012179566 -10.753779 0 1036700 -10.753779 -10.753779 -0.00029370285 0.010748397 0.015743193 -0.027372699 -10.753779 0 1036800 -10.753779 -10.753779 0.0029180485 -0.0078250504 0.014732781 0.0018464148 -10.753779 0 1036900 -10.753779 -10.753779 0.0054660508 -0.0032235168 0.011833977 0.007787692 -10.753779 0 1037000 -10.753779 -10.753779 -0.0019488012 -0.0040820959 -0.0018775063 0.00011319856 -10.753779 0 1037052 -10.753779 -10.753779 -4.6047872e-05 -3.1956665e-05 -0.00029375269 0.00018756573 -10.753779 0 Loop time of 4.26215 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 = -10.7537691047 -10.7537790553 -10.7537790553 Force two-norm initial, final = 0.0302473 1.0412e-06 Force max component initial, final = 0.0217746 7.71505e-07 Final line search alpha, max atom move = 1 7.71505e-07 Iterations, force evaluations = 715 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7084 | 3.7084 | 3.7084 | 0.0 | 87.01 Neigh | 0.017388 | 0.017388 | 0.017388 | 0.0 | 0.41 Comm | 0.12329 | 0.12329 | 0.12329 | 0.0 | 2.89 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.03 Other | | 0.4115 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037052 -10.75138 -10.75138 3.4257475 7.1905909 -6.9655258 10.052177 -10.75138 0 1037100 -10.751437 -10.751437 0.12458608 -0.17686428 -0.12093148 0.67155402 -10.751437 0 1037200 -10.75144 -10.75144 -0.29468126 0.057901198 -0.55570319 -0.38624178 -10.75144 0 1037300 -10.751441 -10.751441 0.059363142 0.12602298 0.16035811 -0.10829167 -10.751441 0 1037400 -10.751442 -10.751442 0.045125627 -0.085667283 0.25251754 -0.031473376 -10.751442 0 1037500 -10.751442 -10.751442 0.0031682335 -0.005668078 0.0046165493 0.010556229 -10.751442 0 1037600 -10.751442 -10.751442 0.00068056694 0.002408585 0.00088913682 -0.001256021 -10.751442 0 1037700 -10.751442 -10.751442 0.00041253057 0.001473496 -0.0011759045 0.00094000022 -10.751442 0 1037800 -10.751442 -10.751442 0.00016181633 3.1033764e-05 0.00073394576 -0.00027953054 -10.751442 0 1037900 -10.751442 -10.751442 0.00033069484 0.00015401064 0.0006130887 0.00022498517 -10.751442 0 1038000 -10.751442 -10.751442 0.00018178325 0.00018168322 0.00018989497 0.00017377158 -10.751442 0 1038100 -10.751442 -10.751442 0.00017244884 0.00028205925 6.0729352e-05 0.00017455792 -10.751442 0 1038109 -10.751442 -10.751442 -9.0477164e-07 -5.8153288e-07 -8.8642607e-07 -1.246356e-06 -10.751442 0 Loop time of 6.31385 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7513795578 -10.7514420774 -10.7514420774 Force two-norm initial, final = 0.0377921 9.38485e-08 Force max component initial, final = 0.0263955 2.35384e-08 Final line search alpha, max atom move = 0.5 1.17692e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6471 | 5.6471 | 5.6471 | 0.0 | 89.44 Neigh | 0.0021231 | 0.0021231 | 0.0021231 | 0.0 | 0.03 Comm | 0.18853 | 0.18853 | 0.18853 | 0.0 | 2.99 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.01 Modify | 0.0020783 | 0.0020783 | 0.0020783 | 0.0 | 0.03 Other | | 0.4737 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038109 -10.746276 -10.746276 7.2486135 5.3685926 -5.5736996 21.950948 -10.746276 0 1038200 -10.74653 -10.74653 -0.088265487 -0.11972998 0.089568482 -0.23463496 -10.74653 0 1038300 -10.746531 -10.746531 0.00055438287 0.0077390764 -0.00025750884 -0.005818419 -10.746531 0 1038400 -10.746531 -10.746531 -0.019507518 -0.022018158 -0.0046402215 -0.031864174 -10.746531 0 1038500 -10.746531 -10.746531 0.00030628965 0.00072439632 0.001265628 -0.0010711554 -10.746531 0 1038600 -10.746531 -10.746531 0.00024080595 -0.00010145708 0.00027165435 0.00055222057 -10.746531 0 1038604 -10.746531 -10.746531 0.00057703817 0.00043048526 0.00086453875 0.0004360905 -10.746531 0 Loop time of 2.9943 on 1 procs for 495 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7462760146 -10.7465307794 -10.7465307794 Force two-norm initial, final = 0.0625477 2.79587e-06 Force max component initial, final = 0.0576466 2.27125e-06 Final line search alpha, max atom move = 1 2.27125e-06 Iterations, force evaluations = 495 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4237 | 2.4237 | 2.4237 | 0.0 | 80.94 Neigh | 0.04407 | 0.04407 | 0.04407 | 0.0 | 1.47 Comm | 0.17738 | 0.17738 | 0.17738 | 0.0 | 5.92 Output | 0.020646 | 0.020646 | 0.020646 | 0.0 | 0.69 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.03 Other | | 0.3276 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1038604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038604 -10.739068 -10.739068 10.490117 3.1440519 -3.9883572 32.314657 -10.739068 0 1038700 -10.739587 -10.739587 -0.05619052 -0.08555398 -0.097136831 0.014119252 -10.739587 0 1038800 -10.73959 -10.73959 -0.010572361 -0.03682553 -0.0075609886 0.012669437 -10.73959 0 1038900 -10.73959 -10.73959 -0.0014989197 -0.001831424 -0.0041938317 0.0015284966 -10.73959 0 1038964 -10.73959 -10.73959 1.3551095e-07 1.3515167e-05 -1.9055739e-05 5.9471046e-06 -10.73959 0 Loop time of 2.21336 on 1 procs for 360 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7390676274 -10.7395898856 -10.7395898856 Force two-norm initial, final = 0.0880509 1.27163e-07 Force max component initial, final = 0.0848845 5.00769e-08 Final line search alpha, max atom move = 0.5 2.50385e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9469 | 1.9469 | 1.9469 | 0.0 | 87.96 Neigh | 0.053568 | 0.053568 | 0.053568 | 0.0 | 2.42 Comm | 0.071059 | 0.071059 | 0.071059 | 0.0 | 3.21 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.03 Other | | 0.141 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 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 : 1038964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038964 -10.730691 -10.730691 12.639964 0.95389584 -2.5168891 39.482885 -10.730691 0 1039000 -10.731399 -10.731399 -0.69703669 4.4749462 -3.3024644 -3.2635918 -10.731399 0 1039100 -10.731438 -10.731438 0.46965242 0.9391465 0.33840196 0.1314088 -10.731438 0 1039200 -10.73144 -10.73144 -0.16989636 -0.32117863 0.024205192 -0.21271564 -10.73144 0 1039300 -10.731441 -10.731441 0.11162413 0.24161799 -0.038307845 0.13156225 -10.731441 0 1039400 -10.731442 -10.731442 -0.0094027787 -0.016273864 -0.0021614772 -0.0097729951 -10.731442 0 1039500 -10.731442 -10.731442 0.0088700428 -0.0079277349 0.029874204 0.0046636595 -10.731442 0 1039600 -10.731442 -10.731442 0.00079354844 0.0026134189 0.0053744827 -0.0056072562 -10.731442 0 1039681 -10.731442 -10.731442 -5.8529034e-08 9.5035292e-06 -1.0574268e-05 8.9515197e-07 -10.731442 0 Loop time of 4.31989 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.730691153 -10.7314418673 -10.7314418673 Force two-norm initial, final = 0.106541 1.25862e-07 Force max component initial, final = 0.103752 2.77996e-08 Final line search alpha, max atom move = 0.5 1.38998e-08 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5295 | 3.5295 | 3.5295 | 0.0 | 81.70 Neigh | 0.089175 | 0.089175 | 0.089175 | 0.0 | 2.06 Comm | 0.18145 | 0.18145 | 0.18145 | 0.0 | 4.20 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 0.03 Other | | 0.5182 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 1039681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039681 -10.722037 -10.722037 13.475712 -0.93766021 -1.5141143 42.878912 -10.722037 0 1039700 -10.722786 -10.722786 -3.9279487 7.3728759 -3.792616 -15.364106 -10.722786 0 1039800 -10.722898 -10.722898 -0.17003092 -0.43541126 -0.17802916 0.10334765 -10.722898 0 1039900 -10.7229 -10.7229 -0.043267732 0.019900236 -0.060335845 -0.089367587 -10.7229 0 1040000 -10.7229 -10.7229 0.026273021 0.018558121 0.084514846 -0.024253903 -10.7229 0 1040100 -10.7229 -10.7229 0.00090699738 0.0019536861 0.0010096886 -0.00024238259 -10.7229 0 1040200 -10.7229 -10.7229 -0.00080013653 0.0025437416 0.00097791903 -0.0059220702 -10.7229 0 1040300 -10.7229 -10.7229 -0.00080173061 -0.0013153796 -0.00070609797 -0.00038371424 -10.7229 0 1040400 -10.7229 -10.7229 -0.00025551087 -0.00016580374 -8.8755855e-05 -0.00051197302 -10.7229 0 1040500 -10.7229 -10.7229 8.0156605e-07 1.9265947e-06 3.3537986e-06 -2.8756951e-06 -10.7229 0 1040600 -10.7229 -10.7229 2.8885618e-08 -1.2202291e-08 4.8144244e-08 5.0714902e-08 -10.7229 0 1040700 -10.7229 -10.7229 2.0080485e-11 -1.0404893e-10 -1.2006923e-10 2.8435961e-10 -10.7229 0 1040764 -10.7229 -10.7229 8.4934168e-10 1.761653e-11 4.4479557e-10 2.0856129e-09 -10.7229 0 Loop time of 6.46637 on 1 procs for 1083 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7220372836 -10.7229001414 -10.7229001414 Force two-norm initial, final = 0.115516 5.62572e-12 Force max component initial, final = 0.112729 5.48257e-12 Final line search alpha, max atom move = 1 5.48257e-12 Iterations, force evaluations = 1083 2163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6564 | 5.6564 | 5.6564 | 0.0 | 87.47 Neigh | 0.089767 | 0.089767 | 0.089767 | 0.0 | 1.39 Comm | 0.15737 | 0.15737 | 0.15737 | 0.0 | 2.43 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.01 Modify | 0.0021324 | 0.0021324 | 0.0021324 | 0.0 | 0.03 Other | | 0.5603 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 23 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 : 1040764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040764 -10.713749 -10.713749 13.27231 -2.2759993 -0.88006146 42.972991 -10.713749 0 1040800 -10.714547 -10.714547 -0.92518933 -1.2194123 -0.77037297 -0.78578274 -10.714547 0 1040900 -10.7146 -10.7146 -0.02143851 -0.11871908 -0.070423321 0.12482687 -10.7146 0 1041000 -10.714601 -10.714601 -0.17282398 -0.17081477 -0.10906697 -0.2385902 -10.714601 0 1041100 -10.714601 -10.714601 -0.032456841 -0.040896995 -0.048468917 -0.0080046124 -10.714601 0 1041200 -10.714601 -10.714601 0.00015074832 -0.00015115251 -0.0011457156 0.001749113 -10.714601 0 1041300 -10.714601 -10.714601 -3.3065333e-07 1.0770656e-06 -1.2183925e-06 -8.5063309e-07 -10.714601 0 1041400 -10.714601 -10.714601 1.9728236e-08 -3.6222502e-08 -2.0968718e-08 1.1637593e-07 -10.714601 0 1041500 -10.714601 -10.714601 2.4883545e-10 -1.2287701e-08 1.7173428e-08 -4.1392204e-09 -10.714601 0 1041594 -10.714601 -10.714601 2.9166065e-09 1.6367863e-09 3.8734039e-09 3.2396294e-09 -10.714601 0 Loop time of 5.03728 on 1 procs for 830 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7137485234 -10.714600958 -10.714600958 Force two-norm initial, final = 0.11583 1.39797e-11 Force max component initial, final = 0.113035 1.01934e-11 Final line search alpha, max atom move = 1 1.01934e-11 Iterations, force evaluations = 830 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3854 | 4.3854 | 4.3854 | 0.0 | 87.06 Neigh | 0.09832 | 0.09832 | 0.09832 | 0.0 | 1.95 Comm | 0.17309 | 0.17309 | 0.17309 | 0.0 | 3.44 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0016258 | 0.0016258 | 0.0016258 | 0.0 | 0.03 Other | | 0.3785 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041594 -10.706187 -10.706187 12.555326 -3.0428632 -0.045244096 40.754087 -10.706187 0 1041600 -10.7067 -10.7067 -1.5648635 -0.28719092 -1.2465214 -3.1608781 -10.7067 0 1041700 -10.706948 -10.706948 0.0070166956 0.058394766 -0.067199161 0.029854482 -10.706948 0 1041800 -10.706949 -10.706949 0.11601388 0.044921268 0.015666445 0.28745394 -10.706949 0 1041900 -10.706949 -10.706949 0.1219428 0.042837447 0.17137845 0.15161251 -10.706949 0 1042000 -10.706949 -10.706949 -0.053482673 -0.057313814 -0.060187749 -0.042946455 -10.706949 0 1042100 -10.706949 -10.706949 -0.030182847 -0.0016631443 -0.034500624 -0.054384772 -10.706949 0 1042200 -10.706949 -10.706949 -4.8982811e-06 0.00021351972 0.0003694202 -0.00059763477 -10.706949 0 1042300 -10.706949 -10.706949 -7.9806395e-07 -1.2622436e-06 2.7097924e-07 -1.4029275e-06 -10.706949 0 1042301 -10.706949 -10.706949 -7.9806395e-07 -1.2622436e-06 2.7097924e-07 -1.4029275e-06 -10.706949 0 Loop time of 4.2839 on 1 procs for 707 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7061869082 -10.7069492478 -10.7069492478 Force two-norm initial, final = 0.109956 1.0616e-07 Force max component initial, final = 0.107256 2.10908e-08 Final line search alpha, max atom move = 0.5 1.05454e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4181 | 3.4181 | 3.4181 | 0.0 | 79.79 Neigh | 0.088297 | 0.088297 | 0.088297 | 0.0 | 2.06 Comm | 0.2669 | 0.2669 | 0.2669 | 0.0 | 6.23 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.038073 | 0.038073 | 0.038073 | 0.0 | 0.89 Other | | 0.4723 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042301 -10.708703 -10.708703 -2.7026395 -0.52793825 1.2063165 -8.7862966 -10.708703 0 1042400 -10.708743 -10.708743 0.04214293 0.072330371 0.02184454 0.032253878 -10.708743 0 1042500 -10.708744 -10.708744 0.0057774597 0.013960986 0.0010375947 0.0023337982 -10.708744 0 1042600 -10.708744 -10.708744 0.0010381941 0.0083067825 0.0031023387 -0.0082945389 -10.708744 0 1042700 -10.708744 -10.708744 0.009910317 0.006816335 0.013163327 0.0097512895 -10.708744 0 1042800 -10.708744 -10.708744 -0.00091721737 -0.0010923638 -0.00027148409 -0.0013878042 -10.708744 0 1042900 -10.708744 -10.708744 0.003445828 0.0047966195 0.0019935758 0.0035472887 -10.708744 0 1043000 -10.708744 -10.708744 -0.00014024476 -1.0616956e-05 -0.0002483261 -0.00016179123 -10.708744 0 1043005 -10.708744 -10.708744 8.797051e-06 3.8929804e-05 -1.6093515e-05 3.5548647e-06 -10.708744 0 Loop time of 4.21875 on 1 procs for 704 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7087030062 -10.7087435847 -10.7087435847 Force two-norm initial, final = 0.023899 1.58522e-07 Force max component initial, final = 0.023136 1.02497e-07 Final line search alpha, max atom move = 0.5 5.12486e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5828 | 3.5828 | 3.5828 | 0.0 | 84.93 Neigh | 0.0021698 | 0.0021698 | 0.0021698 | 0.0 | 0.05 Comm | 0.22115 | 0.22115 | 0.22115 | 0.0 | 5.24 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0013819 | 0.0013819 | 0.0013819 | 0.0 | 0.03 Other | | 0.411 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043005 -10.701397 -10.701397 11.228779 -3.5681291 0.52388241 36.730584 -10.701397 0 1043100 -10.702009 -10.702009 -2.3328853 -1.6009142 -1.8387698 -3.5589719 -10.702009 0 1043200 -10.702012 -10.702012 0.04972308 0.096891477 0.11398184 -0.061704075 -10.702012 0 1043300 -10.702012 -10.702012 0.076224465 0.037536595 0.018221189 0.17291561 -10.702012 0 1043400 -10.702012 -10.702012 0.015125106 0.032951448 0.078391705 -0.065967834 -10.702012 0 1043500 -10.702012 -10.702012 -0.015148656 -0.018820719 -0.03133443 0.0047091818 -10.702012 0 1043600 -10.702012 -10.702012 0.0005747787 0.0005352865 0.0007311133 0.00045793629 -10.702012 0 1043700 -10.702012 -10.702012 -2.3152243e-06 -2.0121464e-09 3.9942401e-07 -7.3430849e-06 -10.702012 0 1043718 -10.702012 -10.702012 1.7566642e-05 -4.7942061e-06 3.4982115e-05 2.2512016e-05 -10.702012 0 Loop time of 4.34891 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.701397155 -10.7020119593 -10.7020119593 Force two-norm initial, final = 0.0992552 1.10514e-07 Force max component initial, final = 0.0967063 9.21417e-08 Final line search alpha, max atom move = 1 9.21417e-08 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5649 | 3.5649 | 3.5649 | 0.0 | 81.97 Neigh | 0.079294 | 0.079294 | 0.079294 | 0.0 | 1.82 Comm | 0.16133 | 0.16133 | 0.16133 | 0.0 | 3.71 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0013812 | 0.0013812 | 0.0013812 | 0.0 | 0.03 Other | | 0.5418 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 34 Dangerous builds = 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 : 1043718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043718 -10.695754 -10.695754 9.9713315 -2.9965914 0.61794975 32.292636 -10.695754 0 1043800 -10.696227 -10.696227 0.17079258 -0.037415275 0.37902665 0.17076636 -10.696227 0 1043900 -10.69623 -10.69623 0.070333816 0.069456555 0.064776304 0.076768589 -10.69623 0 1044000 -10.696231 -10.696231 0.16257847 -0.0041862601 0.41688053 0.075041148 -10.696231 0 1044100 -10.696231 -10.696231 0.035032778 0.093440757 0.061544554 -0.049886977 -10.696231 0 1044200 -10.696232 -10.696232 -0.0042427374 -0.0092326934 -0.0062948551 0.0027993365 -10.696232 0 1044300 -10.696232 -10.696232 0.00096052478 0.0018901931 0.0013616139 -0.0003702326 -10.696232 0 1044400 -10.696232 -10.696232 -0.00024604866 -0.00049779423 -0.00038107094 0.00014071921 -10.696232 0 1044433 -10.696232 -10.696232 1.7457952e-05 2.5068926e-05 9.8535289e-06 1.7451403e-05 -10.696232 0 Loop time of 4.30701 on 1 procs for 715 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6957538609 -10.6962315503 -10.6962315503 Force two-norm initial, final = 0.0872317 3.88355e-07 Force max component initial, final = 0.0850636 1.10116e-07 Final line search alpha, max atom move = 0.5 5.50582e-08 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7763 | 3.7763 | 3.7763 | 0.0 | 87.68 Neigh | 0.030046 | 0.030046 | 0.030046 | 0.0 | 0.70 Comm | 0.10766 | 0.10766 | 0.10766 | 0.0 | 2.50 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.021823 | 0.021823 | 0.021823 | 0.0 | 0.51 Other | | 0.371 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 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 : 1044433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044433 -10.691092 -10.691092 8.1837983 -2.8758376 0.58046411 26.846768 -10.691092 0 1044500 -10.691427 -10.691427 0.21786384 -0.01721915 0.1313124 0.53949827 -10.691427 0 1044600 -10.691429 -10.691429 -0.026766541 -0.0092580635 -0.011381374 -0.059660184 -10.691429 0 1044700 -10.691429 -10.691429 0.12223563 0.12853748 0.13231327 0.10585615 -10.691429 0 1044800 -10.691429 -10.691429 -0.010286022 -0.022153144 0.0022393536 -0.010944277 -10.691429 0 1044900 -10.691429 -10.691429 0.0032003319 -0.0014808491 -2.9193766e-05 0.011111038 -10.691429 0 1045000 -10.691429 -10.691429 8.4155445e-06 7.7424354e-06 1.0619055e-05 6.8851427e-06 -10.691429 0 1045013 -10.691429 -10.691429 3.3598378e-05 5.0190884e-05 3.3170849e-06 4.7287166e-05 -10.691429 0 Loop time of 3.48862 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6910917684 -10.6914290837 -10.6914290837 Force two-norm initial, final = 0.0726509 1.82438e-07 Force max component initial, final = 0.0707504 1.32328e-07 Final line search alpha, max atom move = 1 1.32328e-07 Iterations, force evaluations = 580 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8108 | 2.8108 | 2.8108 | 0.0 | 80.57 Neigh | 0.046391 | 0.046391 | 0.046391 | 0.0 | 1.33 Comm | 0.19642 | 0.19642 | 0.19642 | 0.0 | 5.63 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.041933 | 0.041933 | 0.041933 | 0.0 | 1.20 Other | | 0.3929 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 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 : 1045013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045013 -10.687381 -10.687381 6.5619747 -2.4321585 0.52196775 21.596115 -10.687381 0 1045100 -10.687602 -10.687602 -0.4647642 -0.91348613 -0.15977113 -0.32103535 -10.687602 0 1045200 -10.687602 -10.687602 0.00033171937 -0.019654163 -0.040685404 0.061334725 -10.687602 0 1045300 -10.687602 -10.687602 0.016186601 0.032735684 0.082266423 -0.066442304 -10.687602 0 1045400 -10.687603 -10.687603 -0.040909037 -0.071453158 0.11190066 -0.16317461 -10.687603 0 1045500 -10.687603 -10.687603 -0.016496223 -0.00527549 -0.026622591 -0.017590588 -10.687603 0 1045600 -10.687603 -10.687603 -4.7048888e-05 -8.6849279e-05 -1.1790503e-05 -4.2506882e-05 -10.687603 0 1045700 -10.687603 -10.687603 -0.00023987782 -0.00031605627 -0.00013333855 -0.00027023865 -10.687603 0 1045702 -10.687603 -10.687603 -2.7071997e-05 9.3735797e-06 -7.9802295e-05 -1.0787275e-05 -10.687603 0 Loop time of 4.17235 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6873806137 -10.6876025617 -10.6876025617 Force two-norm initial, final = 0.0584851 2.4597e-07 Force max component initial, final = 0.0569351 2.10448e-07 Final line search alpha, max atom move = 1 2.10448e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6703 | 3.6703 | 3.6703 | 0.0 | 87.97 Neigh | 0.048395 | 0.048395 | 0.048395 | 0.0 | 1.16 Comm | 0.078358 | 0.078358 | 0.078358 | 0.0 | 1.88 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0013907 | 0.0013907 | 0.0013907 | 0.0 | 0.03 Other | | 0.3736 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 14 Dangerous builds = 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 : 1045702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045702 -10.684593 -10.684593 4.8530137 -1.94148 0.48987727 16.010644 -10.684593 0 1045800 -10.684719 -10.684719 -0.18049007 0.12538047 -0.38869055 -0.27816012 -10.684719 0 1045900 -10.68472 -10.68472 0.0062135632 -0.13258503 0.08157853 0.06964719 -10.68472 0 1046000 -10.68472 -10.68472 0.0014478682 0.011305691 -0.0012478063 -0.0057142801 -10.68472 0 1046100 -10.68472 -10.68472 0.012403598 0.015400723 0.014712919 0.0070971527 -10.68472 0 1046200 -10.68472 -10.68472 0.0021118204 0.0031731079 0.0038096732 -0.00064731987 -10.68472 0 1046300 -10.68472 -10.68472 5.1010432e-05 0.00015281667 0.00010912608 -0.00010891145 -10.68472 0 1046400 -10.68472 -10.68472 1.6979534e-06 7.6159665e-06 1.2204887e-05 -1.4726993e-05 -10.68472 0 1046415 -10.68472 -10.68472 -3.5945495e-09 1.2163015e-07 -1.1366377e-07 -1.8750032e-08 -10.68472 0 Loop time of 4.29083 on 1 procs for 713 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6845933671 -10.6847200177 -10.6847200177 Force two-norm initial, final = 0.0434434 1.38545e-08 Force max component initial, final = 0.0422236 3.56554e-09 Final line search alpha, max atom move = 0.5 1.78277e-09 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6273 | 3.6273 | 3.6273 | 0.0 | 84.54 Neigh | 0.048571 | 0.048571 | 0.048571 | 0.0 | 1.13 Comm | 0.11977 | 0.11977 | 0.11977 | 0.0 | 2.79 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 0.03 Other | | 0.4936 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 1046415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046415 -10.682676 -10.682676 3.5065322 -1.1668984 0.37100014 11.315495 -10.682676 0 1046500 -10.682738 -10.682738 0.079198504 0.077098243 0.083858468 0.0766388 -10.682738 0 1046600 -10.682739 -10.682739 0.13117466 0.16451439 -0.099496851 0.32850645 -10.682739 0 1046700 -10.68274 -10.68274 -0.029388526 -0.20667223 0.21598008 -0.097473422 -10.68274 0 1046800 -10.68274 -10.68274 -0.012621018 -0.020776785 -0.020184425 0.0030981556 -10.68274 0 1046900 -10.68274 -10.68274 -0.0019524933 0.0091071653 -0.012674924 -0.0022897216 -10.68274 0 1047000 -10.68274 -10.68274 0.00042162927 0.0017863151 -0.0010394852 0.00051805785 -10.68274 0 1047100 -10.68274 -10.68274 0.0022245894 0.0043038956 0.002610568 -0.00024069535 -10.68274 0 1047200 -10.68274 -10.68274 -0.00019622887 -0.00032909323 8.8035682e-05 -0.00034762905 -10.68274 0 1047288 -10.68274 -10.68274 -7.8029519e-05 -6.5473835e-05 -9.1064915e-05 -7.7549807e-05 -10.68274 0 Loop time of 5.20905 on 1 procs for 873 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6826762909 -10.6827396785 -10.6827396785 Force two-norm initial, final = 0.0306316 3.60052e-07 Force max component initial, final = 0.0298488 2.40255e-07 Final line search alpha, max atom move = 1 2.40255e-07 Iterations, force evaluations = 873 1743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.582 | 4.582 | 4.582 | 0.0 | 87.96 Neigh | 0.025938 | 0.025938 | 0.025938 | 0.0 | 0.50 Comm | 0.16189 | 0.16189 | 0.16189 | 0.0 | 3.11 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0017695 | 0.0017695 | 0.0017695 | 0.0 | 0.03 Other | | 0.4372 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 1047288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047288 -10.68161 -10.68161 1.6963625 -1.1565492 0.077438371 6.1681982 -10.68161 0 1047300 -10.681626 -10.681626 -0.18375647 0.5795089 -2.209566 1.0787877 -10.681626 0 1047400 -10.68163 -10.68163 -0.041647747 -0.037479714 0.0033632617 -0.09082679 -10.68163 0 1047500 -10.68163 -10.68163 -0.018955268 -0.00042274684 -0.04805511 -0.0083879456 -10.68163 0 1047600 -10.68163 -10.68163 0.0092659584 0.012360009 -0.0029105109 0.018348377 -10.68163 0 1047700 -10.68163 -10.68163 3.9336589e-05 1.8851867e-05 4.9983781e-05 4.917412e-05 -10.68163 0 1047776 -10.68163 -10.68163 -2.0605778e-06 2.0042376e-06 1.2881018e-06 -9.4740728e-06 -10.68163 0 Loop time of 2.9306 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6816103718 -10.6816301115 -10.6816301115 Force two-norm initial, final = 0.0168946 2.70624e-08 Force max component initial, final = 0.0162738 2.49957e-08 Final line search alpha, max atom move = 1 2.49957e-08 Iterations, force evaluations = 488 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5753 | 2.5753 | 2.5753 | 0.0 | 87.88 Neigh | 0.0021577 | 0.0021577 | 0.0021577 | 0.0 | 0.07 Comm | 0.078654 | 0.078654 | 0.078654 | 0.0 | 2.68 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.021387 | 0.021387 | 0.021387 | 0.0 | 0.73 Other | | 0.2529 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 1047776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047776 -10.681375 -10.681375 0.43082679 -0.19050031 0.051566041 1.4314146 -10.681375 0 1047800 -10.681377 -10.681377 -0.0052153801 0.0099636705 0.10892962 -0.13453943 -10.681377 0 1047900 -10.681377 -10.681377 0.003481548 0.01073992 0.0073982231 -0.0076934991 -10.681377 0 1048000 -10.681377 -10.681377 0.016666979 0.016932182 0.020879741 0.012189013 -10.681377 0 1048100 -10.681377 -10.681377 0.0068624381 0.0069685562 0.0064344847 0.0071842734 -10.681377 0 1048200 -10.681377 -10.681377 0.00091439908 0.001418995 0.0025685858 -0.0012443835 -10.681377 0 1048300 -10.681377 -10.681377 0.00027920708 0.00056855913 0.0015908493 -0.0013217872 -10.681377 0 1048400 -10.681377 -10.681377 9.1745825e-07 0.00024004437 0.0013067508 -0.0015440428 -10.681377 0 1048500 -10.681377 -10.681377 -0.00090758955 -0.0010294107 -0.0013509648 -0.00034239324 -10.681377 0 1048600 -10.681377 -10.681377 9.1649479e-05 0.00024959302 0.00017763773 -0.00015228232 -10.681377 0 1048700 -10.681377 -10.681377 -5.2478139e-07 -1.5096869e-06 -8.3802608e-07 7.7336884e-07 -10.681377 0 1048796 -10.681377 -10.681377 1.0712104e-08 2.4444925e-08 1.6536005e-08 -8.8446187e-09 -10.681377 0 Loop time of 6.07129 on 1 procs for 1020 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6813754136 -10.681377344 -10.681377344 Force two-norm initial, final = 0.00395198 1.08292e-10 Force max component initial, final = 0.0037769 6.45014e-11 Final line search alpha, max atom move = 1 6.45014e-11 Iterations, force evaluations = 1020 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2633 | 5.2633 | 5.2633 | 0.0 | 86.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2884 | 0.2884 | 0.2884 | 0.0 | 4.75 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.01 Modify | 0.0020359 | 0.0020359 | 0.0020359 | 0.0 | 0.03 Other | | 0.5172 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048796 -10.681966 -10.681966 -0.69435387 0.63050794 0.14401228 -2.8575818 -10.681966 0 1048800 -10.681969 -10.681969 -1.4695127 -2.7566155 0.62879281 -2.2807153 -10.681969 0 1048900 -10.681971 -10.681971 -0.045087737 0.0033694259 -0.12956443 -0.0090682041 -10.681971 0 1049000 -10.681971 -10.681971 -0.052314095 0.031355846 -0.085531833 -0.1027663 -10.681971 0 1049100 -10.681971 -10.681971 -0.022737014 0.02621438 -0.036103779 -0.058321641 -10.681971 0 1049200 -10.681971 -10.681971 0.013211779 0.031141788 -0.012324811 0.02081836 -10.681971 0 1049300 -10.681971 -10.681971 -0.00050540951 -6.5450719e-05 -0.0058875863 0.0044368085 -10.681971 0 1049400 -10.681971 -10.681971 -0.0020496724 -0.0032358118 -0.0021411984 -0.00077200688 -10.681971 0 1049500 -10.681971 -10.681971 -3.269775e-05 0.00018316688 6.4312618e-05 -0.00034557275 -10.681971 0 1049600 -10.681971 -10.681971 -8.639808e-06 -9.4655857e-07 -8.5533296e-06 -1.6419536e-05 -10.681971 0 1049612 -10.681971 -10.681971 7.8943836e-06 -1.7012838e-07 -2.7133314e-05 5.0986593e-05 -10.681971 0 Loop time of 4.84306 on 1 procs for 816 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6819661598 -10.6819714587 -10.6819714587 Force two-norm initial, final = 0.00793147 1.53136e-07 Force max component initial, final = 0.00754012 1.34536e-07 Final line search alpha, max atom move = 1 1.34536e-07 Iterations, force evaluations = 816 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1002 | 4.1002 | 4.1002 | 0.0 | 84.66 Neigh | 0.021399 | 0.021399 | 0.021399 | 0.0 | 0.44 Comm | 0.17151 | 0.17151 | 0.17151 | 0.0 | 3.54 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.01 Modify | 0.0016253 | 0.0016253 | 0.0016253 | 0.0 | 0.03 Other | | 0.548 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 1049612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049612 -10.683403 -10.683403 -2.115477 1.1459713 0.018484611 -7.5108868 -10.683403 0 1049700 -10.683434 -10.683434 0.12008837 0.56086721 -0.01177477 -0.18882731 -10.683434 0 1049800 -10.683435 -10.683435 0.029300314 -0.015993646 0.051720555 0.052174034 -10.683435 0 1049900 -10.683435 -10.683435 0.016785687 0.01787942 -0.0072821612 0.039759802 -10.683435 0 1050000 -10.683435 -10.683435 -0.0032036343 0.0071321313 -0.0065925849 -0.010150449 -10.683435 0 1050100 -10.683435 -10.683435 -0.002626527 -0.0048430447 -0.0044584267 0.0014218904 -10.683435 0 1050200 -10.683435 -10.683435 0.0019135448 0.00032969865 0.0046900481 0.00072088765 -10.683435 0 1050300 -10.683435 -10.683435 -0.00046866175 -0.001167319 -0.00037684304 0.00013817681 -10.683435 0 1050400 -10.683435 -10.683435 0.00022457712 0.00048058591 -4.9643619e-05 0.00024278906 -10.683435 0 1050448 -10.683435 -10.683435 -0.00017808512 -0.00026659146 -0.00011774441 -0.00014991949 -10.683435 0 Loop time of 4.96803 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 = -10.6834028188 -10.6834349391 -10.6834349391 Force two-norm initial, final = 0.0204804 8.76928e-07 Force max component initial, final = 0.0198177 7.03311e-07 Final line search alpha, max atom move = 1 7.03311e-07 Iterations, force evaluations = 836 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1021 | 4.1021 | 4.1021 | 0.0 | 82.57 Neigh | 0.03878 | 0.03878 | 0.03878 | 0.0 | 0.78 Comm | 0.28254 | 0.28254 | 0.28254 | 0.0 | 5.69 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.022014 | 0.022014 | 0.022014 | 0.0 | 0.44 Other | | 0.5224 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050448 -10.685699 -10.685699 -3.706734 1.2856459 -0.22199896 -12.183849 -10.685699 0 1050500 -10.685777 -10.685777 -0.17999012 -0.38457485 -0.32869886 0.17330335 -10.685777 0 1050600 -10.68578 -10.68578 -0.15852641 -0.35779317 -0.34159759 0.22381154 -10.68578 0 1050700 -10.68578 -10.68578 0.18574926 0.21999823 0.23980186 0.09744769 -10.68578 0 1050800 -10.685781 -10.685781 0.062349467 0.15895931 0.20115779 -0.1730687 -10.685781 0 1050900 -10.685781 -10.685781 0.0095272845 0.0077467354 0.0081978203 0.012637298 -10.685781 0 1051000 -10.685781 -10.685781 0.0054023663 0.0046661848 0.0046505382 0.006890376 -10.685781 0 1051100 -10.685781 -10.685781 0.0036874579 0.0034424187 0.0032967595 0.0043231955 -10.685781 0 1051200 -10.685781 -10.685781 -0.0021952727 -0.001562795 -0.0018382351 -0.003184788 -10.685781 0 1051300 -10.685781 -10.685781 -1.2438028e-05 -3.978607e-05 -2.0053099e-06 4.4772959e-06 -10.685781 0 1051400 -10.685781 -10.685781 2.2955735e-08 1.9265063e-08 -5.1882981e-09 5.4790441e-08 -10.685781 0 1051475 -10.685781 -10.685781 1.1106177e-08 9.3984741e-09 -3.347825e-08 5.7398307e-08 -10.685781 0 Loop time of 6.11212 on 1 procs for 1027 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6856994313 -10.6857809584 -10.6857809584 Force two-norm initial, final = 0.0330036 1.77499e-10 Force max component initial, final = 0.0321434 1.51427e-10 Final line search alpha, max atom move = 1 1.51427e-10 Iterations, force evaluations = 1027 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.138 | 5.138 | 5.138 | 0.0 | 84.06 Neigh | 0.0043077 | 0.0043077 | 0.0043077 | 0.0 | 0.07 Comm | 0.27336 | 0.27336 | 0.27336 | 0.0 | 4.47 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.01 Modify | 0.0019798 | 0.0019798 | 0.0019798 | 0.0 | 0.03 Other | | 0.6941 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 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 : 1051475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051475 -10.688886 -10.688886 -5.278183 1.6719785 -0.48708804 -17.01944 -10.688886 0 1051500 -10.689032 -10.689032 -0.029997493 -0.43012151 0.019405338 0.32072369 -10.689032 0 1051600 -10.689044 -10.689044 0.18179956 0.051171613 0.37817264 0.11605443 -10.689044 0 1051700 -10.689044 -10.689044 -0.066999933 -0.023475117 -0.062891958 -0.11463272 -10.689044 0 1051800 -10.689044 -10.689044 0.0091842716 0.012198952 -0.0010809184 0.016434781 -10.689044 0 1051900 -10.689044 -10.689044 0.00012807316 -0.00091100756 -0.00044311512 0.0017383422 -10.689044 0 1052000 -10.689044 -10.689044 0.00036800755 0.00032847099 0.00044161381 0.00033393786 -10.689044 0 1052100 -10.689044 -10.689044 4.7255654e-06 6.7375457e-06 1.2595939e-05 -5.1567884e-06 -10.689044 0 1052181 -10.689044 -10.689044 1.4376641e-09 -1.1714938e-08 1.9140004e-08 -3.1120729e-09 -10.689044 0 Loop time of 4.28273 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6888863754 -10.6890443103 -10.6890443103 Force two-norm initial, final = 0.0460312 1.92788e-09 Force max component initial, final = 0.0448916 4.65839e-10 Final line search alpha, max atom move = 0.5 2.32919e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6319 | 3.6319 | 3.6319 | 0.0 | 84.80 Neigh | 0.049304 | 0.049304 | 0.049304 | 0.0 | 1.15 Comm | 0.1113 | 0.1113 | 0.1113 | 0.0 | 2.60 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.001379 | 0.001379 | 0.001379 | 0.0 | 0.03 Other | | 0.4886 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 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 : 1052181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052181 -10.693009 -10.693009 -6.529409 2.2329244 -0.4813767 -21.339775 -10.693009 0 1052200 -10.693217 -10.693217 -1.2454464 -0.025477446 -1.2147083 -2.4961534 -10.693217 0 1052300 -10.693259 -10.693259 -0.013845247 -0.10429962 0.079273599 -0.016509721 -10.693259 0 1052400 -10.693259 -10.693259 0.016526068 -0.0094466171 0.038845039 0.020179782 -10.693259 0 1052500 -10.69326 -10.69326 -0.002321654 -0.06942739 0.035548551 0.026913878 -10.69326 0 1052600 -10.69326 -10.69326 -0.0053062745 -0.0023817884 -0.0082674874 -0.0052695478 -10.69326 0 1052700 -10.69326 -10.69326 0.00040649561 -0.0088262088 0.012756247 -0.0027105516 -10.69326 0 1052800 -10.69326 -10.69326 0.0038273088 0.0051095182 0.0014778404 0.0048945678 -10.69326 0 1052897 -10.69326 -10.69326 -2.1389773e-06 2.0075687e-06 -2.9170299e-07 -8.1327975e-06 -10.69326 0 Loop time of 4.33934 on 1 procs for 716 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6930092802 -10.6932595517 -10.6932595517 Force two-norm initial, final = 0.0577384 6.21704e-08 Force max component initial, final = 0.0562709 2.14453e-08 Final line search alpha, max atom move = 0.5 1.07226e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.614 | 3.614 | 3.614 | 0.0 | 83.28 Neigh | 0.094528 | 0.094528 | 0.094528 | 0.0 | 2.18 Comm | 0.19768 | 0.19768 | 0.19768 | 0.0 | 4.56 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 0.03 Other | | 0.4315 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 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 : 1052897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052897 -10.698089 -10.698089 -7.8336837 2.5303129 -0.51835969 -25.513004 -10.698089 0 1052900 -10.698119 -10.698119 3.2725141 -9.2712806 -1.1489337 20.237757 -10.698119 0 1053000 -10.698438 -10.698438 0.4094569 0.39048742 0.28253633 0.55534694 -10.698438 0 1053100 -10.698442 -10.698442 0.1688271 0.25551778 0.01535901 0.23560451 -10.698442 0 1053200 -10.698444 -10.698444 0.12177452 0.19610266 0.06812755 0.10109336 -10.698444 0 1053300 -10.698447 -10.698447 -0.053157493 -0.055019234 -0.060888099 -0.043565145 -10.698447 0 1053400 -10.698447 -10.698447 -0.0024477126 -0.003152161 -0.0025485026 -0.0016424744 -10.698447 0 1053500 -10.698447 -10.698447 -7.8340402e-05 -7.3516895e-05 -4.5928293e-05 -0.00011557602 -10.698447 0 Loop time of 3.67928 on 1 procs for 603 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.698089166 -10.6984466968 -10.6984466968 Force two-norm initial, final = 0.0689857 4.05322e-07 Force max component initial, final = 0.0672514 3.04656e-07 Final line search alpha, max atom move = 1 3.04656e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2101 | 3.2101 | 3.2101 | 0.0 | 87.25 Neigh | 0.029295 | 0.029295 | 0.029295 | 0.0 | 0.80 Comm | 0.079552 | 0.079552 | 0.079552 | 0.0 | 2.16 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.03 Other | | 0.359 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 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 : 1053500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053500 -10.70411 -10.70411 -8.926835 2.9249738 -0.48383938 -29.221639 -10.70411 0 1053600 -10.704584 -10.704584 0.44245485 -0.14487404 1.2341187 0.2381199 -10.704584 0 1053700 -10.704586 -10.704586 0.027945531 0.011209504 0.020301848 0.05232524 -10.704586 0 1053800 -10.704586 -10.704586 -0.058265235 -0.05076729 -0.059780356 -0.06424806 -10.704586 0 1053900 -10.704586 -10.704586 -0.0011789661 -0.0018348153 -0.00064879625 -0.0010532867 -10.704586 0 1054000 -10.704586 -10.704586 -0.00022052274 -0.00031730849 -0.00030109951 -4.3160233e-05 -10.704586 0 1054076 -10.704586 -10.704586 -1.0235194e-05 3.5637522e-05 3.9376692e-05 -0.0001057198 -10.704586 0 Loop time of 3.51305 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7041101477 -10.7045861581 -10.7045861581 Force two-norm initial, final = 0.0790159 3.69787e-07 Force max component initial, final = 0.0769957 2.78565e-07 Final line search alpha, max atom move = 1 2.78565e-07 Iterations, force evaluations = 576 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9453 | 2.9453 | 2.9453 | 0.0 | 83.84 Neigh | 0.091232 | 0.091232 | 0.091232 | 0.0 | 2.60 Comm | 0.10315 | 0.10315 | 0.10315 | 0.0 | 2.94 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.03 Other | | 0.3721 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054076 -10.711031 -10.711031 -9.8721414 2.9021631 -0.19201784 -32.326569 -10.711031 0 1054100 -10.711541 -10.711541 -2.2626237 -0.91180745 -4.1289801 -1.7470836 -10.711541 0 1054200 -10.711624 -10.711624 0.10145242 0.11506569 0.0802637 0.10902788 -10.711624 0 1054300 -10.711625 -10.711625 -0.19593853 -0.23984925 -0.20436605 -0.14360028 -10.711625 0 1054400 -10.711625 -10.711625 0.070623951 0.1088654 0.11333822 -0.010331769 -10.711625 0 1054500 -10.711625 -10.711625 -0.040664034 -0.024305508 -0.020630402 -0.077056192 -10.711625 0 1054600 -10.711625 -10.711625 0.010707892 -0.018765226 0.004912406 0.045976495 -10.711625 0 1054700 -10.711625 -10.711625 -0.0014866873 0.0037641392 0.0023316899 -0.010555891 -10.711625 0 1054800 -10.711625 -10.711625 0.0029195346 0.0021941672 0.0026953903 0.0038690464 -10.711625 0 1054900 -10.711625 -10.711625 -0.0001282564 -0.00015281314 -0.00014439508 -8.756099e-05 -10.711625 0 1055000 -10.711625 -10.711625 1.3809942e-05 2.4372355e-05 2.6138577e-05 -9.0811069e-06 -10.711625 0 1055100 -10.711625 -10.711625 -2.7293039e-06 -5.1332712e-06 -7.31894e-06 4.2642995e-06 -10.711625 0 1055138 -10.711625 -10.711625 7.4526133e-10 -3.7454173e-09 -1.9480614e-08 2.5461816e-08 -10.711625 0 Loop time of 6.40653 on 1 procs for 1062 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7110305922 -10.711625366 -10.711625366 Force two-norm initial, final = 0.0873242 3.53684e-10 Force max component initial, final = 0.0851376 7.91246e-11 Final line search alpha, max atom move = 0.5 3.95623e-11 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.408 | 5.408 | 5.408 | 0.0 | 84.41 Neigh | 0.092332 | 0.092332 | 0.092332 | 0.0 | 1.44 Comm | 0.35691 | 0.35691 | 0.35691 | 0.0 | 5.57 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.01 Modify | 0.002075 | 0.002075 | 0.002075 | 0.0 | 0.03 Other | | 0.5468 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 27 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 : 1055138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055138 -10.7187 -10.7187 -10.731428 2.2997727 0.061864403 -34.55592 -10.7187 0 1055200 -10.719379 -10.719379 -0.30992169 -0.54879549 0.13925682 -0.5202264 -10.719379 0 1055300 -10.719386 -10.719386 -0.12894533 0.073583188 -0.17590936 -0.28450981 -10.719386 0 1055400 -10.719388 -10.719388 -0.20964479 -0.17663656 -0.080755967 -0.37154184 -10.719388 0 1055500 -10.719391 -10.719391 0.057410361 0.095126688 -0.02913848 0.10624287 -10.719391 0 1055600 -10.719392 -10.719392 -0.0088867432 -0.0016563587 -0.0025904406 -0.02241343 -10.719392 0 1055700 -10.719392 -10.719392 0.0073039027 0.009617077 0.006900492 0.0053941391 -10.719392 0 1055778 -10.719392 -10.719392 0.0010755523 0.00068284895 0.00055792819 0.0019858797 -10.719392 0 Loop time of 3.91989 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7186999751 -10.7193916723 -10.7193916723 Force two-norm initial, final = 0.0931914 5.76503e-06 Force max component initial, final = 0.0909632 5.22782e-06 Final line search alpha, max atom move = 1 5.22782e-06 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2632 | 3.2632 | 3.2632 | 0.0 | 83.25 Neigh | 0.11418 | 0.11418 | 0.11418 | 0.0 | 2.91 Comm | 0.12186 | 0.12186 | 0.12186 | 0.0 | 3.11 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.03 Other | | 0.4192 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055778 -10.726816 -10.726816 -11.333605 1.426623 0.20979429 -35.637231 -10.726816 0 1055800 -10.727442 -10.727442 0.12227368 -2.6765969 0.19475949 2.8486585 -10.727442 0 1055900 -10.727544 -10.727544 -0.44242217 -0.75546335 -0.12605932 -0.44574384 -10.727544 0 1056000 -10.727546 -10.727546 0.081301582 -0.062950776 0.24590155 0.060953973 -10.727546 0 1056100 -10.727546 -10.727546 0.05513469 0.03317368 0.080462645 0.051767743 -10.727546 0 1056200 -10.727546 -10.727546 -0.00098352173 0.0018801229 -0.0028388335 -0.0019918545 -10.727546 0 1056300 -10.727546 -10.727546 0.00063689133 0.00010106512 0.001782291 2.7317905e-05 -10.727546 0 1056363 -10.727546 -10.727546 -9.0740392e-07 2.0029967e-05 -5.8854788e-05 3.610261e-05 -10.727546 0 Loop time of 3.63652 on 1 procs for 585 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7268159344 -10.7275463133 -10.7275463133 Force two-norm initial, final = 0.0959576 1.9282e-07 Force max component initial, final = 0.0937603 1.54773e-07 Final line search alpha, max atom move = 1 1.54773e-07 Iterations, force evaluations = 585 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0384 | 3.0384 | 3.0384 | 0.0 | 83.55 Neigh | 0.078279 | 0.078279 | 0.078279 | 0.0 | 2.15 Comm | 0.12068 | 0.12068 | 0.12068 | 0.0 | 3.32 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.03 Other | | 0.3978 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1056363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056363 -10.734871 -10.734871 -10.764975 0.35151389 1.1396069 -33.786045 -10.734871 0 1056400 -10.735501 -10.735501 -0.73781219 -0.41024586 -0.39407374 -1.409117 -10.735501 0 1056500 -10.735532 -10.735532 -0.042413533 0.30390532 0.074378015 -0.50552394 -10.735532 0 1056600 -10.735535 -10.735535 0.11225326 -0.13505916 0.14222578 0.32959317 -10.735535 0 1056700 -10.735536 -10.735536 0.036561169 0.011734446 -0.055955833 0.15390489 -10.735536 0 1056800 -10.735536 -10.735536 0.022969316 -0.010305097 0.04304464 0.036168403 -10.735536 0 1056900 -10.735536 -10.735536 -0.021085752 -0.026138047 -0.003771311 -0.033347898 -10.735536 0 1057000 -10.735536 -10.735536 0.0028371321 0.0051170649 -0.0018864354 0.0052807668 -10.735536 0 1057100 -10.735536 -10.735536 -0.00017297417 -0.0030486221 -0.00028308776 0.0028127874 -10.735536 0 1057200 -10.735536 -10.735536 8.6800634e-06 2.6302569e-05 3.0654552e-05 -3.0916931e-05 -10.735536 0 1057202 -10.735536 -10.735536 -0.00015768591 -0.00025068256 -0.00057695455 0.00035457938 -10.735536 0 Loop time of 5.13951 on 1 procs for 839 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7348710884 -10.735536481 -10.735536481 Force two-norm initial, final = 0.0910003 1.9054e-06 Force max component initial, final = 0.088843 1.51648e-06 Final line search alpha, max atom move = 1 1.51648e-06 Iterations, force evaluations = 839 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3767 | 4.3767 | 4.3767 | 0.0 | 85.16 Neigh | 0.076637 | 0.076637 | 0.076637 | 0.0 | 1.49 Comm | 0.16977 | 0.16977 | 0.16977 | 0.0 | 3.30 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0016572 | 0.0016572 | 0.0016572 | 0.0 | 0.03 Other | | 0.5144 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1057202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057202 -10.742087 -10.742087 -9.4686603 -1.2717175 2.250978 -29.385241 -10.742087 0 1057300 -10.742584 -10.742584 -0.1083257 -0.063606751 -0.16438277 -0.096987597 -10.742584 0 1057400 -10.742592 -10.742592 -0.15878927 -0.15732044 -0.22422776 -0.094819603 -10.742592 0 1057500 -10.742592 -10.742592 0.052281613 0.053222829 0.027623832 0.075998177 -10.742592 0 1057600 -10.742592 -10.742592 0.00026017909 0.014859383 -0.025051515 0.01097267 -10.742592 0 1057700 -10.742592 -10.742592 0.010671526 0.0046360698 0.022402803 0.004975706 -10.742592 0 1057800 -10.742592 -10.742592 -0.027746872 -0.019790386 -0.039988208 -0.023462022 -10.742592 0 1057900 -10.742592 -10.742592 0.0041052629 0.0048250893 0.0022089123 0.005281787 -10.742592 0 1058000 -10.742592 -10.742592 -0.0066459897 -0.0092226558 -0.0059376699 -0.0047776435 -10.742592 0 1058100 -10.742592 -10.742592 -0.0014589277 -0.0020310634 0.0019122192 -0.0042579389 -10.742592 0 1058200 -10.742592 -10.742592 -1.5268195e-06 8.9648026e-06 -1.05979e-05 -2.947361e-06 -10.742592 0 1058227 -10.742592 -10.742592 1.1843529e-06 -1.243802e-05 2.7906873e-05 -1.1915795e-05 -10.742592 0 Loop time of 6.2691 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7420871094 -10.7425922623 -10.7425922623 Force two-norm initial, final = 0.0794138 8.64932e-08 Force max component initial, final = 0.0772345 7.33194e-08 Final line search alpha, max atom move = 1 7.33194e-08 Iterations, force evaluations = 1025 2047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3236 | 5.3236 | 5.3236 | 0.0 | 84.92 Neigh | 0.13697 | 0.13697 | 0.13697 | 0.0 | 2.18 Comm | 0.20936 | 0.20936 | 0.20936 | 0.0 | 3.34 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0020199 | 0.0020199 | 0.0020199 | 0.0 | 0.03 Other | | 0.5968 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 35 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 : 1058227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058227 -10.747597 -10.747597 -7.1598003 -3.2394533 3.6619422 -21.90189 -10.747597 0 1058300 -10.747869 -10.747869 -0.052357514 -1.1632692 0.59059737 0.41559932 -10.747869 0 1058400 -10.747878 -10.747878 -0.11501265 -0.20298836 -0.039516725 -0.10253287 -10.747878 0 1058500 -10.747879 -10.747879 -0.0034321716 0.00061228171 -0.016251158 0.0053423614 -10.747879 0 1058600 -10.747879 -10.747879 0.0057355203 -0.0042628586 0.014230524 0.0072388954 -10.747879 0 1058700 -10.747879 -10.747879 0.00071300795 0.00010884068 0.001060195 0.0009699882 -10.747879 0 1058800 -10.747879 -10.747879 0.0001144944 -0.00036701681 0.00063152142 7.8978604e-05 -10.747879 0 1058900 -10.747879 -10.747879 -3.1252306e-05 -2.3003108e-05 3.1846217e-05 -0.00010260003 -10.747879 0 1058934 -10.747879 -10.747879 8.2481794e-08 1.6105345e-07 3.7203292e-08 4.9188636e-08 -10.747879 0 Loop time of 4.29963 on 1 procs for 707 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7475969615 -10.747878567 -10.747878567 Force two-norm initial, final = 0.0603838 1.39551e-08 Force max component initial, final = 0.0575433 3.72551e-09 Final line search alpha, max atom move = 0.5 1.86276e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.473 | 3.473 | 3.473 | 0.0 | 80.78 Neigh | 0.090273 | 0.090273 | 0.090273 | 0.0 | 2.10 Comm | 0.14454 | 0.14454 | 0.14454 | 0.0 | 3.36 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0013554 | 0.0013554 | 0.0013554 | 0.0 | 0.03 Other | | 0.5902 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058934 -10.750651 -10.750651 -3.9845274 -5.2704206 5.2016302 -11.884792 -10.750651 0 1059000 -10.750737 -10.750737 0.65562738 0.28900004 0.92301276 0.75486935 -10.750737 0 1059100 -10.750738 -10.750738 -0.012893886 -0.03408253 -0.024898608 0.020299478 -10.750738 0 1059200 -10.750738 -10.750738 -0.0099786601 -0.0020398816 -0.0078065006 -0.020089598 -10.750738 0 1059300 -10.750738 -10.750738 0.0002453823 0.00031105192 2.0933036e-05 0.00040416195 -10.750738 0 1059400 -10.750738 -10.750738 -1.7993794e-05 -6.3651706e-05 5.0338493e-06 4.6364748e-06 -10.750738 0 1059500 -10.750738 -10.750738 -1.5377874e-07 4.1228601e-07 -4.7070681e-07 -4.0291542e-07 -10.750738 0 1059513 -10.750738 -10.750738 6.2493383e-06 -7.3694066e-06 2.1511465e-05 4.6059564e-06 -10.750738 0 Loop time of 3.49198 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7506505466 -10.7507378392 -10.7507378392 Force two-norm initial, final = 0.0375053 6.09642e-08 Force max component initial, final = 0.0312165 5.64863e-08 Final line search alpha, max atom move = 1 5.64863e-08 Iterations, force evaluations = 579 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1325 | 3.1325 | 3.1325 | 0.0 | 89.71 Neigh | 0.0053768 | 0.0053768 | 0.0053768 | 0.0 | 0.15 Comm | 0.041229 | 0.041229 | 0.041229 | 0.0 | 1.18 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.021519 | 0.021519 | 0.021519 | 0.0 | 0.62 Other | | 0.2911 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059513 -10.750954 -10.750954 -0.42265478 -6.9786716 6.5731821 -0.86247475 -10.750954 0 1059600 -10.750962 -10.750962 -0.034804529 -0.06614102 0.024065007 -0.062337574 -10.750962 0 1059700 -10.750963 -10.750963 -0.015863438 -0.091474773 0.056120735 -0.012236276 -10.750963 0 1059800 -10.750963 -10.750963 0.003183879 -0.011564471 0.0083278696 0.012788238 -10.750963 0 1059900 -10.750963 -10.750963 0.0093691401 0.0075681532 0.013653748 0.006885519 -10.750963 0 1060000 -10.750963 -10.750963 -0.001375892 -0.0012227642 -0.0052300505 0.0023251387 -10.750963 0 1060100 -10.750963 -10.750963 -0.00035859569 -0.0001900418 0.0004681037 -0.001353849 -10.750963 0 1060200 -10.750963 -10.750963 8.0423622e-05 8.6376617e-05 5.3566925e-05 0.00010132732 -10.750963 0 1060220 -10.750963 -10.750963 -2.8903821e-07 -4.1086996e-08 -4.983796e-07 -3.2764803e-07 -10.750963 0 Loop time of 4.2139 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7509538398 -10.7509625457 -10.7509625457 Force two-norm initial, final = 0.0253522 2.90855e-08 Force max component initial, final = 0.0183275 6.52217e-09 Final line search alpha, max atom move = 0.5 3.26109e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.614 | 3.614 | 3.614 | 0.0 | 85.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15953 | 0.15953 | 0.15953 | 0.0 | 3.79 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 0.03 Other | | 0.4387 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1060220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060220 -10.748834 -10.748834 3.0492741 -7.871286 7.560236 9.4588722 -10.748834 0 1060300 -10.748886 -10.748886 -0.23644394 0.13062906 -0.44555298 -0.39440791 -10.748886 0 1060400 -10.748887 -10.748887 -0.090011379 -0.17871889 -0.089493313 -0.0018219334 -10.748887 0 1060500 -10.748887 -10.748887 0.013838882 0.077391419 0.038811232 -0.074686005 -10.748887 0 1060600 -10.748888 -10.748888 -0.0057480714 0.001629711 -0.011398209 -0.0074757164 -10.748888 0 1060700 -10.748888 -10.748888 -0.0044686053 -0.00602527 -0.0013576167 -0.0060229293 -10.748888 0 1060800 -10.748888 -10.748888 0.0044567293 0.0074227193 0.0032941116 0.002653357 -10.748888 0 1060900 -10.748888 -10.748888 -0.00041680413 -0.00032739416 -0.0017888394 0.0008658212 -10.748888 0 1060926 -10.748888 -10.748888 -2.5438816e-06 -1.7002203e-06 -4.6622745e-06 -1.2691501e-06 -10.748888 0 Loop time of 4.23476 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7488337275 -10.7488875821 -10.7488875821 Force two-norm initial, final = 0.0383543 2.95276e-07 Force max component initial, final = 0.0248406 6.864e-08 Final line search alpha, max atom move = 0.5 3.432e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.543 | 3.543 | 3.543 | 0.0 | 83.66 Neigh | 0.0185 | 0.0185 | 0.0185 | 0.0 | 0.44 Comm | 0.14324 | 0.14324 | 0.14324 | 0.0 | 3.38 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.03 Other | | 0.5284 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1060926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060926 -10.74507 -10.74507 5.1517568 -8.6714736 7.7789875 16.347756 -10.74507 0 1061000 -10.745214 -10.745214 0.18339463 0.038456172 0.19224841 0.31947932 -10.745214 0 1061100 -10.745217 -10.745217 0.10842173 0.11630514 0.023348305 0.18561173 -10.745217 0 1061200 -10.745217 -10.745217 -0.0029564245 -0.0024092977 -0.0038722339 -0.002587742 -10.745217 0 1061298 -10.745217 -10.745217 0.00067599015 0.0013238339 0.0015144884 -0.00081035184 -10.745217 0 Loop time of 2.25845 on 1 procs for 372 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7450696947 -10.7452171259 -10.7452171259 Force two-norm initial, final = 0.0536212 5.75395e-06 Force max component initial, final = 0.0429366 3.97784e-06 Final line search alpha, max atom move = 1 3.97784e-06 Iterations, force evaluations = 372 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8506 | 1.8506 | 1.8506 | 0.0 | 81.94 Neigh | 0.067645 | 0.067645 | 0.067645 | 0.0 | 3.00 Comm | 0.054447 | 0.054447 | 0.054447 | 0.0 | 2.41 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.03 Other | | 0.2849 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1061298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061298 -10.740546 -10.740546 6.4450751 -8.2461096 7.5568149 20.02452 -10.740546 0 1061300 -10.740561 -10.740561 0.28354978 1.9477783 1.0758895 -2.1730184 -10.740561 0 1061400 -10.740757 -10.740757 0.025428984 -0.37329105 0.30631284 0.14326516 -10.740757 0 1061500 -10.740758 -10.740758 0.089540056 -0.060027917 0.1773876 0.15126048 -10.740758 0 1061600 -10.740758 -10.740758 -0.036935636 -0.014993271 0.003953614 -0.099767251 -10.740758 0 1061700 -10.740759 -10.740759 -0.0097360316 -0.016933438 -0.030847983 0.018573326 -10.740759 0 1061800 -10.740759 -10.740759 0.00020628492 0.00012436576 0.00025375449 0.00024073452 -10.740759 0 1061900 -10.740759 -10.740759 -1.4722437e-05 -1.6610663e-05 2.1776327e-05 -4.9332976e-05 -10.740759 0 1062000 -10.740759 -10.740759 -5.2629345e-08 -2.0310949e-08 -1.5413086e-07 1.6553777e-08 -10.740759 0 1062012 -10.740759 -10.740759 5.9689266e-09 4.4925263e-09 1.1272118e-08 2.1421353e-09 -10.740759 0 Loop time of 4.2808 on 1 procs for 714 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.740546035 -10.7407585673 -10.7407585673 Force two-norm initial, final = 0.0614445 3.27491e-10 Force max component initial, final = 0.0526034 8.23033e-11 Final line search alpha, max atom move = 0.5 4.11517e-11 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6883 | 3.6883 | 3.6883 | 0.0 | 86.16 Neigh | 0.039991 | 0.039991 | 0.039991 | 0.0 | 0.93 Comm | 0.086653 | 0.086653 | 0.086653 | 0.0 | 2.02 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 0.03 Other | | 0.4642 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 1062012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062012 -10.73594 -10.73594 6.7688979 -7.6716495 6.7478053 21.230538 -10.73594 0 1062100 -10.736168 -10.736168 -0.00936231 -0.22185534 0.63122974 -0.43746132 -10.736168 0 1062200 -10.736171 -10.736171 -0.08542832 -0.059474747 -0.12708181 -0.069728407 -10.736171 0 1062300 -10.736171 -10.736171 -0.016602551 -0.044062068 0.070241379 -0.075986965 -10.736171 0 1062400 -10.736171 -10.736171 0.0068602966 -0.009274549 -0.0012052386 0.031060678 -10.736171 0 1062500 -10.736171 -10.736171 0.001179993 0.00070314027 -0.00015559501 0.0029924337 -10.736171 0 1062600 -10.736171 -10.736171 0.0046697427 0.0036709745 0.0030695687 0.0072686849 -10.736171 0 1062650 -10.736171 -10.736171 0.0011361197 0.00081339742 0.0010644735 0.001530488 -10.736171 0 Loop time of 3.84343 on 1 procs for 638 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7359401205 -10.7361707436 -10.7361707436 Force two-norm initial, final = 0.0631595 5.47555e-06 Force max component initial, final = 0.0557846 4.02117e-06 Final line search alpha, max atom move = 1 4.02117e-06 Iterations, force evaluations = 638 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1513 | 3.1513 | 3.1513 | 0.0 | 81.99 Neigh | 0.048416 | 0.048416 | 0.048416 | 0.0 | 1.26 Comm | 0.15792 | 0.15792 | 0.15792 | 0.0 | 4.11 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0012722 | 0.0012722 | 0.0012722 | 0.0 | 0.03 Other | | 0.4844 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1062650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062650 -10.731742 -10.731742 6.5240011 -6.3300523 5.7225848 20.179471 -10.731742 0 1062700 -10.731938 -10.731938 -0.86151409 -0.9792197 -1.891787 0.2864644 -10.731938 0 1062800 -10.731945 -10.731945 0.0047825231 -0.005934594 0.00093983723 0.019342326 -10.731945 0 1062900 -10.731945 -10.731945 0.03910899 -0.0019917669 0.056687902 0.062630833 -10.731945 0 1063000 -10.731945 -10.731945 0.0037115083 0.0084708324 0.0025735289 9.016352e-05 -10.731945 0 1063100 -10.731945 -10.731945 0.00020452642 0.00030582148 -0.00087242399 0.0011801818 -10.731945 0 1063200 -10.731945 -10.731945 -9.3547429e-07 -0.00022282662 -0.00012013038 0.00034015058 -10.731945 0 1063275 -10.731945 -10.731945 -4.9293702e-06 -8.0693732e-06 -1.6053381e-05 9.3346441e-06 -10.731945 0 Loop time of 3.77138 on 1 procs for 625 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7317416244 -10.7319450512 -10.7319450512 Force two-norm initial, final = 0.0587523 6.59418e-08 Force max component initial, final = 0.0530362 4.21992e-08 Final line search alpha, max atom move = 1 4.21992e-08 Iterations, force evaluations = 625 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.137 | 3.137 | 3.137 | 0.0 | 83.18 Neigh | 0.085655 | 0.085655 | 0.085655 | 0.0 | 2.27 Comm | 0.14496 | 0.14496 | 0.14496 | 0.0 | 3.84 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.021606 | 0.021606 | 0.021606 | 0.0 | 0.57 Other | | 0.382 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1063275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063275 -10.728231 -10.728231 5.2659242 -5.039243 4.3053877 16.531628 -10.728231 0 1063300 -10.728362 -10.728362 1.7974397 -0.26604284 1.6566736 4.0016883 -10.728362 0 1063400 -10.728373 -10.728373 -0.062181408 -0.057547963 -0.037652697 -0.091343564 -10.728373 0 1063500 -10.728373 -10.728373 0.070892563 0.050272677 0.069784626 0.092620387 -10.728373 0 1063600 -10.728373 -10.728373 -0.045950395 -0.024487325 -0.065670968 -0.047692892 -10.728373 0 1063700 -10.728373 -10.728373 -0.0018392047 0.017110023 -0.014346411 -0.008281227 -10.728373 0 1063800 -10.728373 -10.728373 1.9964529e-06 -0.00029805853 -0.00026220009 0.00056624797 -10.728373 0 1063900 -10.728373 -10.728373 8.6785243e-06 -2.1208912e-05 5.4052508e-05 -6.8080239e-06 -10.728373 0 1063941 -10.728373 -10.728373 -4.205024e-06 -4.5151885e-07 -1.3318022e-05 1.1544694e-06 -10.728373 0 Loop time of 3.98158 on 1 procs for 666 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7282307978 -10.7283733831 -10.7283733831 Force two-norm initial, final = 0.0478336 3.5698e-08 Force max component initial, final = 0.0434597 3.5017e-08 Final line search alpha, max atom move = 1 3.5017e-08 Iterations, force evaluations = 666 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0215 | 3.0215 | 3.0215 | 0.0 | 75.89 Neigh | 0.047319 | 0.047319 | 0.047319 | 0.0 | 1.19 Comm | 0.22384 | 0.22384 | 0.22384 | 0.0 | 5.62 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.03 Other | | 0.6874 | | | 17.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063941 -10.725569 -10.725569 4.0819228 -3.6939844 3.3258933 12.613859 -10.725569 0 1064000 -10.725651 -10.725651 -0.013513232 -0.35574416 -0.51871082 0.83391528 -10.725651 0 1064100 -10.725656 -10.725656 0.082641485 -0.017864211 0.10416958 0.16161909 -10.725656 0 1064200 -10.725656 -10.725656 0.0042412348 0.017428332 0.0016793418 -0.0063839694 -10.725656 0 1064300 -10.725656 -10.725656 -0.0074584146 -0.0015174848 -0.0085354614 -0.012322298 -10.725656 0 1064400 -10.725656 -10.725656 0.001310098 0.0024295173 0.0029298255 -0.0014290489 -10.725656 0 1064500 -10.725656 -10.725656 1.0293419e-05 -3.1520436e-06 1.4688105e-05 1.9344194e-05 -10.725656 0 1064600 -10.725656 -10.725656 -3.8001484e-06 -3.1027663e-06 -8.3461679e-06 4.8488927e-08 -10.725656 0 1064616 -10.725656 -10.725656 3.5604383e-06 1.3541334e-06 3.8252124e-06 5.501969e-06 -10.725656 0 Loop time of 4.03192 on 1 procs for 675 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7255693223 -10.725655678 -10.725655678 Force two-norm initial, final = 0.0364267 1.80461e-08 Force max component initial, final = 0.0331674 1.44668e-08 Final line search alpha, max atom move = 1 1.44668e-08 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6421 | 3.6421 | 3.6421 | 0.0 | 90.33 Neigh | 0.025845 | 0.025845 | 0.025845 | 0.0 | 0.64 Comm | 0.081364 | 0.081364 | 0.081364 | 0.0 | 2.02 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 0.03 Other | | 0.281 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 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 : 1064616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064616 -10.723864 -10.723864 2.7029763 -2.2033572 1.9345775 8.3777086 -10.723864 0 1064700 -10.723901 -10.723901 0.034828199 0.059547633 -0.042152099 0.087089063 -10.723901 0 1064800 -10.723901 -10.723901 0.014899533 0.0050487082 0.048718926 -0.0090690364 -10.723901 0 1064900 -10.723901 -10.723901 0.0194156 0.0013536759 0.0064943044 0.05039882 -10.723901 0 1065000 -10.723901 -10.723901 6.3646027e-05 -0.0031483577 0.0042631422 -0.00092384645 -10.723901 0 1065100 -10.723901 -10.723901 -0.00048047867 -0.0014137707 0.0016860025 -0.0017136679 -10.723901 0 1065160 -10.723901 -10.723901 0.00017143649 -0.0010138629 0.00038496245 0.0011432099 -10.723901 0 Loop time of 3.22711 on 1 procs for 544 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7238638725 -10.7239007253 -10.7239007253 Force two-norm initial, final = 0.0238524 4.18377e-06 Force max component initial, final = 0.0220325 3.00647e-06 Final line search alpha, max atom move = 1 3.00647e-06 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7788 | 2.7788 | 2.7788 | 0.0 | 86.11 Neigh | 0.018497 | 0.018497 | 0.018497 | 0.0 | 0.57 Comm | 0.055976 | 0.055976 | 0.055976 | 0.0 | 1.73 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.03 Other | | 0.3726 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065160 -10.723141 -10.723141 1.3606472 -0.75859765 0.85791907 3.9826201 -10.723141 0 1065200 -10.72315 -10.72315 0.076135356 0.093536204 0.028846239 0.10602363 -10.72315 0 1065300 -10.72315 -10.72315 0.051627623 0.015594536 0.089917602 0.04937073 -10.72315 0 1065400 -10.72315 -10.72315 0.00046275626 0.001140779 0.0022588917 -0.0020114019 -10.72315 0 1065500 -10.72315 -10.72315 -0.011894828 -0.005248098 -0.01546851 -0.014967877 -10.72315 0 1065600 -10.72315 -10.72315 0.00018161561 -8.9862244e-05 0.00022701754 0.00040769155 -10.72315 0 1065700 -10.72315 -10.72315 -7.2744961e-08 -4.3934027e-07 -1.5798112e-06 1.8009166e-06 -10.72315 0 1065752 -10.72315 -10.72315 3.2655743e-06 4.5649134e-06 1.1247931e-06 4.1070163e-06 -10.72315 0 Loop time of 3.53501 on 1 procs for 592 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7231411313 -10.7231501467 -10.7231501467 Force two-norm initial, final = 0.0111489 1.64684e-08 Force max component initial, final = 0.010475 1.20074e-08 Final line search alpha, max atom move = 1 1.20074e-08 Iterations, force evaluations = 592 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1289 | 3.1289 | 3.1289 | 0.0 | 88.51 Neigh | 0.022434 | 0.022434 | 0.022434 | 0.0 | 0.63 Comm | 0.098501 | 0.098501 | 0.098501 | 0.0 | 2.79 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.03 Other | | 0.2838 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065752 -10.723407 -10.723407 -0.38360799 0.22764078 -0.24101545 -1.1374493 -10.723407 0 1065800 -10.723409 -10.723409 -0.0086567314 -0.0073564852 -0.0021069049 -0.016506804 -10.723409 0 1065900 -10.723409 -10.723409 -0.00039017057 -0.0019067646 -0.00037473458 0.0011109874 -10.723409 0 1066000 -10.723409 -10.723409 -0.0004131233 -0.00049124315 -0.00083182102 8.3694259e-05 -10.723409 0 1066033 -10.723409 -10.723409 4.7795995e-05 0.00011953348 3.2185276e-05 -8.3307715e-06 -10.723409 0 Loop time of 1.64967 on 1 procs for 281 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7234071013 -10.7234086132 -10.7234086132 Force two-norm initial, final = 0.00325941 4.27364e-07 Force max component initial, final = 0.00299187 3.14407e-07 Final line search alpha, max atom move = 1 3.14407e-07 Iterations, force evaluations = 281 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4909 | 1.4909 | 1.4909 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030248 | 0.030248 | 0.030248 | 0.0 | 1.83 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.03 Other | | 0.1279 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066033 -10.724649 -10.724649 -1.8767859 1.434606 -1.3122945 -5.7526693 -10.724649 0 1066100 -10.724666 -10.724666 0.18884899 0.4173007 0.30509672 -0.15585045 -10.724666 0 1066200 -10.724667 -10.724667 0.14024847 0.15573514 0.11445051 0.15055978 -10.724667 0 1066300 -10.724667 -10.724667 0.015529844 0.011374604 -0.013564208 0.048779135 -10.724667 0 1066400 -10.724667 -10.724667 -0.0081487423 -0.011831031 -0.00039600698 -0.012219189 -10.724667 0 1066500 -10.724667 -10.724667 0.0051063894 0.020477095 0.0052598199 -0.010417747 -10.724667 0 1066600 -10.724667 -10.724667 0.0052060045 0.0009196285 0.0082252407 0.0064731444 -10.724667 0 1066700 -10.724667 -10.724667 -0.00019707464 0.00014299693 -0.0014167332 0.00068251235 -10.724667 0 1066800 -10.724667 -10.724667 -0.0012562391 0.0013962902 0.0012012948 -0.0063663023 -10.724667 0 1066900 -10.724667 -10.724667 -6.8975667e-05 2.0825657e-05 1.5569688e-06 -0.00022930963 -10.724667 0 1066930 -10.724667 -10.724667 -2.5723204e-05 0.00010446945 9.8818206e-05 -0.00028045727 -10.724667 0 Loop time of 5.31551 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7246487539 -10.7246667672 -10.7246667672 Force two-norm initial, final = 0.0163105 8.3034e-07 Force max component initial, final = 0.0151312 7.37691e-07 Final line search alpha, max atom move = 1 7.37691e-07 Iterations, force evaluations = 897 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9465 | 3.9465 | 3.9465 | 0.0 | 74.25 Neigh | 0.0021272 | 0.0021272 | 0.0021272 | 0.0 | 0.04 Comm | 0.28441 | 0.28441 | 0.28441 | 0.0 | 5.35 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.01 Modify | 0.038418 | 0.038418 | 0.038418 | 0.0 | 0.72 Other | | 1.044 | | | 19.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1066930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066930 -10.726841 -10.726841 -3.2806668 2.6207205 -2.3671545 -10.095566 -10.726841 0 1067000 -10.726895 -10.726895 -0.07423326 -0.075477676 -0.23214002 0.084917916 -10.726895 0 1067100 -10.726896 -10.726896 0.0085305099 0.038934039 0.043140894 -0.056483404 -10.726896 0 1067200 -10.726896 -10.726896 0.020566864 0.0116666 0.11317931 -0.063145314 -10.726896 0 1067300 -10.726896 -10.726896 -0.066327238 -0.082669403 -0.059806346 -0.056505966 -10.726896 0 1067400 -10.726896 -10.726896 -0.0023418227 -0.009517128 -0.0049050373 0.0073966972 -10.726896 0 1067500 -10.726896 -10.726896 -0.0049224769 -0.0058967409 -0.0080106381 -0.00086005174 -10.726896 0 1067600 -10.726896 -10.726896 -0.00072051915 -0.00060769711 -0.00079968351 -0.00075417684 -10.726896 0 1067700 -10.726896 -10.726896 2.764305e-05 3.0677079e-05 3.1364298e-05 2.0887774e-05 -10.726896 0 1067800 -10.726896 -10.726896 1.3349675e-06 1.2129523e-06 1.2165219e-06 1.5754283e-06 -10.726896 0 1067854 -10.726896 -10.726896 -2.8525255e-06 -3.8171968e-06 -3.5617596e-06 -1.17862e-06 -10.726896 0 Loop time of 5.50285 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7268408703 -10.7268958445 -10.7268958445 Force two-norm initial, final = 0.0287144 1.4101e-08 Force max component initial, final = 0.0265521 1.00377e-08 Final line search alpha, max atom move = 1 1.00377e-08 Iterations, force evaluations = 924 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.71 | 4.71 | 4.71 | 0.0 | 85.59 Neigh | 0.025722 | 0.025722 | 0.025722 | 0.0 | 0.47 Comm | 0.17555 | 0.17555 | 0.17555 | 0.0 | 3.19 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.01 Modify | 0.0017889 | 0.0017889 | 0.0017889 | 0.0 | 0.03 Other | | 0.5895 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067854 -10.729927 -10.729927 -4.7415074 3.7179027 -3.866867 -14.075558 -10.729927 0 1067900 -10.730031 -10.730031 -0.42688085 -0.18721678 -1.7330876 0.63966187 -10.730031 0 1068000 -10.730034 -10.730034 -0.11260524 -0.16459855 -0.037720256 -0.13549693 -10.730034 0 1068100 -10.730034 -10.730034 -0.054635328 -0.04029436 -0.067978447 -0.055633176 -10.730034 0 1068200 -10.730035 -10.730035 -0.088840997 -0.014076569 -0.18123189 -0.07121453 -10.730035 0 1068300 -10.730035 -10.730035 -0.014539332 -0.0065816803 -0.01495926 -0.022077057 -10.730035 0 1068400 -10.730035 -10.730035 -0.0023190469 -0.0007294561 -0.0043787323 -0.0018489524 -10.730035 0 1068432 -10.730035 -10.730035 0.00046372009 0.00048403925 0.0003281718 0.00057894922 -10.730035 0 Loop time of 3.48439 on 1 procs for 578 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7299266919 -10.7300348065 -10.7300348065 Force two-norm initial, final = 0.0404242 2.16665e-06 Force max component initial, final = 0.0370147 1.52251e-06 Final line search alpha, max atom move = 1 1.52251e-06 Iterations, force evaluations = 578 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1408 | 3.1408 | 3.1408 | 0.0 | 90.14 Neigh | 0.050847 | 0.050847 | 0.050847 | 0.0 | 1.46 Comm | 0.057893 | 0.057893 | 0.057893 | 0.0 | 1.66 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.03 Other | | 0.2336 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 19 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068432 -10.733788 -10.733788 -5.5560752 4.9340273 -4.4605713 -17.141681 -10.733788 0 1068500 -10.733946 -10.733946 -0.13170439 -0.018063296 -0.52299709 0.14594721 -10.733946 0 1068600 -10.733949 -10.733949 -0.07918183 -0.25099614 -0.080955239 0.094405887 -10.733949 0 1068700 -10.73395 -10.73395 -0.063201407 -0.17347967 0.073355447 -0.089480002 -10.73395 0 1068800 -10.73395 -10.73395 0.0013860776 0.0050878159 0.0097821022 -0.010711685 -10.73395 0 1068900 -10.73395 -10.73395 0.0021013237 0.0043402371 0.0072069688 -0.0052432348 -10.73395 0 1069000 -10.73395 -10.73395 0.0014685519 0.0012504012 0.001105025 0.0020502296 -10.73395 0 1069100 -10.73395 -10.73395 4.6303165e-06 -0.0013548817 0.00073584472 0.0006329279 -10.73395 0 1069200 -10.73395 -10.73395 4.1460379e-05 7.8580332e-05 1.233813e-06 4.4566993e-05 -10.73395 0 1069241 -10.73395 -10.73395 -1.3755397e-05 -6.8758569e-05 -1.1201336e-05 3.8693712e-05 -10.73395 0 Loop time of 4.83219 on 1 procs for 809 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7337876846 -10.7339503238 -10.7339503238 Force two-norm initial, final = 0.0493416 2.15244e-07 Force max component initial, final = 0.0450687 1.80719e-07 Final line search alpha, max atom move = 1 1.80719e-07 Iterations, force evaluations = 809 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9805 | 3.9805 | 3.9805 | 0.0 | 82.38 Neigh | 0.026817 | 0.026817 | 0.026817 | 0.0 | 0.55 Comm | 0.24144 | 0.24144 | 0.24144 | 0.0 | 5.00 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.03 Other | | 0.5816 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1069241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069241 -10.738207 -10.738207 -6.0092838 6.4475341 -5.3774978 -19.097888 -10.738207 0 1069300 -10.738406 -10.738406 -0.050344445 0.050839136 -0.17735225 -0.024520223 -10.738406 0 1069400 -10.738411 -10.738411 0.13561322 0.096737559 0.20178344 0.10831867 -10.738411 0 1069500 -10.738412 -10.738412 -0.013955437 0.029822862 -0.055078305 -0.016610868 -10.738412 0 1069600 -10.738412 -10.738412 -0.072976712 -0.18845197 0.023427956 -0.053906127 -10.738412 0 1069700 -10.738412 -10.738412 0.0016544029 0.0018813553 0.0051172536 -0.0020354001 -10.738412 0 1069800 -10.738412 -10.738412 -0.0039216624 -0.0041897796 -0.0048122682 -0.0027629396 -10.738412 0 1069900 -10.738412 -10.738412 5.9851049e-05 0.00029942101 -0.00026023909 0.00014037123 -10.738412 0 1070000 -10.738412 -10.738412 6.0062513e-05 0.00034212526 0.00014844527 -0.00031038299 -10.738412 0 1070047 -10.738412 -10.738412 -3.8252298e-05 7.9364819e-05 -6.3991846e-05 -0.00013012987 -10.738412 0 Loop time of 4.81381 on 1 procs for 806 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7382067644 -10.738411921 -10.738411921 Force two-norm initial, final = 0.0559462 4.35816e-07 Force max component initial, final = 0.0502003 3.4208e-07 Final line search alpha, max atom move = 1 3.4208e-07 Iterations, force evaluations = 806 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0266 | 4.0266 | 4.0266 | 0.0 | 83.65 Neigh | 0.040046 | 0.040046 | 0.040046 | 0.0 | 0.83 Comm | 0.23329 | 0.23329 | 0.23329 | 0.0 | 4.85 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0016024 | 0.0016024 | 0.0016024 | 0.0 | 0.03 Other | | 0.512 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070047 -10.74282 -10.74282 -6.4274735 6.7566202 -6.3965327 -19.642508 -10.74282 0 1070100 -10.743034 -10.743034 1.8650582 0.99301732 2.3769717 2.2251857 -10.743034 0 1070200 -10.743038 -10.743038 -0.075840198 -0.23347759 0.34512753 -0.33917053 -10.743038 0 1070300 -10.743039 -10.743039 -0.013762779 0.030529437 0.043417242 -0.11523501 -10.743039 0 1070400 -10.74304 -10.74304 0.015417618 0.089026069 0.069997088 -0.1127703 -10.74304 0 1070500 -10.74304 -10.74304 -0.002379634 -0.0018136745 -0.0027513504 -0.0025738771 -10.74304 0 1070600 -10.74304 -10.74304 -0.00039696054 -0.00055722851 -0.00089438998 0.00026073686 -10.74304 0 1070700 -10.74304 -10.74304 2.7372616e-06 -7.1476154e-05 4.8812867e-05 3.0875071e-05 -10.74304 0 1070706 -10.74304 -10.74304 9.1082161e-05 0.000254256 -5.9185431e-05 7.8175912e-05 -10.74304 0 Loop time of 3.96658 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7428199159 -10.7430400282 -10.7430400282 Force two-norm initial, final = 0.0582628 7.30831e-07 Force max component initial, final = 0.0516191 6.67875e-07 Final line search alpha, max atom move = 1 6.67875e-07 Iterations, force evaluations = 659 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.387 | 3.387 | 3.387 | 0.0 | 85.39 Neigh | 0.050385 | 0.050385 | 0.050385 | 0.0 | 1.27 Comm | 0.22006 | 0.22006 | 0.22006 | 0.0 | 5.55 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.021646 | 0.021646 | 0.021646 | 0.0 | 0.55 Other | | 0.2873 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1070706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070706 -10.747091 -10.747091 -5.6004413 7.9237554 -7.0355975 -17.689482 -10.747091 0 1070800 -10.747272 -10.747272 0.0019558421 0.0013843796 0.001177535 0.0033056118 -10.747272 0 1070900 -10.747273 -10.747273 -0.10785038 -0.17237522 -0.03344076 -0.11773514 -10.747273 0 1071000 -10.747273 -10.747273 0.029439942 0.026962419 0.030975627 0.030381781 -10.747273 0 1071100 -10.747273 -10.747273 -0.0018594789 -0.0052263704 0.0038936899 -0.0042457563 -10.747273 0 1071200 -10.747273 -10.747273 -0.00016957069 0.00014650538 -0.00036600481 -0.00028921264 -10.747273 0 1071300 -10.747273 -10.747273 -1.1942381e-06 -2.0842317e-06 7.1066547e-08 -1.5695492e-06 -10.747273 0 1071349 -10.747273 -10.747273 -3.0681083e-08 2.6525223e-07 -4.8160974e-07 1.2431427e-07 -10.747273 0 Loop time of 3.84466 on 1 procs for 643 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7470905942 -10.7472725677 -10.7472725677 Force two-norm initial, final = 0.0551757 1.64585e-09 Force max component initial, final = 0.0464748 1.26523e-09 Final line search alpha, max atom move = 1 1.26523e-09 Iterations, force evaluations = 643 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.29 | 3.29 | 3.29 | 0.0 | 85.57 Neigh | 0.027768 | 0.027768 | 0.027768 | 0.0 | 0.72 Comm | 0.16636 | 0.16636 | 0.16636 | 0.0 | 4.33 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.042021 | 0.042021 | 0.042021 | 0.0 | 1.09 Other | | 0.3183 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071349 -10.750267 -10.750267 -4.1169584 7.8166437 -7.2139645 -12.953554 -10.750267 0 1071400 -10.750366 -10.750366 -0.2007795 -0.45535577 -0.87258588 0.72560313 -10.750366 0 1071500 -10.750368 -10.750368 0.13109197 0.095503948 0.22754683 0.07022514 -10.750368 0 1071600 -10.750369 -10.750369 0.060840106 0.080374851 0.094992602 0.0071528662 -10.750369 0 1071700 -10.750369 -10.750369 -0.0033969375 -0.0026891099 -0.0026962981 -0.0048054044 -10.750369 0 1071800 -10.750369 -10.750369 -0.0034927804 -0.0016473188 -0.0060659416 -0.0027650807 -10.750369 0 1071900 -10.750369 -10.750369 2.043649e-05 1.7374017e-05 1.8372286e-05 2.5563165e-05 -10.750369 0 1071905 -10.750369 -10.750369 -8.8647035e-06 -1.3064149e-05 -2.8539485e-06 -1.0676013e-05 -10.750369 0 Loop time of 3.31674 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7502672535 -10.7503685669 -10.7503685669 Force two-norm initial, final = 0.0447095 4.77287e-08 Force max component initial, final = 0.034025 3.43022e-08 Final line search alpha, max atom move = 1 3.43022e-08 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7457 | 2.7457 | 2.7457 | 0.0 | 82.78 Neigh | 0.024641 | 0.024641 | 0.024641 | 0.0 | 0.74 Comm | 0.13422 | 0.13422 | 0.13422 | 0.0 | 4.05 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.03 Other | | 0.4109 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1071905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071905 -10.751509 -10.751509 -1.4724609 7.5346359 -6.9908089 -4.9612096 -10.751509 0 1072000 -10.75153 -10.75153 -0.037682226 0.12364053 -0.04824331 -0.1884439 -10.75153 0 1072100 -10.751531 -10.751531 -0.050438353 -0.12681731 -0.042347262 0.017849516 -10.751531 0 1072200 -10.751531 -10.751531 -0.020052996 -0.028883369 0.018255116 -0.049530734 -10.751531 0 1072300 -10.751531 -10.751531 -0.0027153594 0.019643695 -0.028187097 0.00039732343 -10.751531 0 1072400 -10.751531 -10.751531 -2.2971323e-05 3.6335077e-05 -0.00011701011 1.1761065e-05 -10.751531 0 1072500 -10.751531 -10.751531 -0.00013666512 -3.4674021e-05 -0.00021781818 -0.00015750315 -10.751531 0 1072600 -10.751531 -10.751531 -4.7682161e-07 -2.6678372e-07 -6.1269367e-07 -5.5098745e-07 -10.751531 0 1072611 -10.751531 -10.751531 -4.9248052e-10 4.6493854e-09 2.9201684e-08 -3.5328511e-08 -10.751531 0 Loop time of 4.2105 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7515089238 -10.751530786 -10.751530786 Force two-norm initial, final = 0.0301649 1.23372e-09 Force max component initial, final = 0.0197881 2.73967e-10 Final line search alpha, max atom move = 0.5 1.36983e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6799 | 3.6799 | 3.6799 | 0.0 | 87.40 Neigh | 0.003159 | 0.003159 | 0.003159 | 0.0 | 0.08 Comm | 0.18414 | 0.18414 | 0.18414 | 0.0 | 4.37 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.01 Modify | 0.0014336 | 0.0014336 | 0.0014336 | 0.0 | 0.03 Other | | 0.3416 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1072611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072611 -10.750161 -10.750161 2.0179215 6.5277956 -6.20717 5.7331389 -10.750161 0 1072700 -10.750186 -10.750186 -0.020435733 0.0025609168 -0.049377636 -0.014490481 -10.750186 0 1072800 -10.750186 -10.750186 -0.015783975 -0.02450559 -0.021861031 -0.00098530314 -10.750186 0 1072900 -10.750186 -10.750186 -0.024353804 0.013034294 -0.07960181 -0.0064938954 -10.750186 0 1073000 -10.750186 -10.750186 -0.043440409 -0.051836556 -0.038800327 -0.039684345 -10.750186 0 1073100 -10.750186 -10.750186 -0.0046701834 -0.0060303584 0.0013015834 -0.0092817752 -10.750186 0 1073200 -10.750186 -10.750186 -9.8549377e-05 -0.00016444158 0.00011472398 -0.00024593053 -10.750186 0 1073264 -10.750186 -10.750186 -1.0425655e-05 -1.2303309e-05 1.1609759e-05 -3.0583416e-05 -10.750186 0 Loop time of 3.89083 on 1 procs for 653 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7501605833 -10.7501862336 -10.7501862336 Force two-norm initial, final = 0.028317 1.01476e-07 Force max component initial, final = 0.0171429 8.03149e-08 Final line search alpha, max atom move = 1 8.03149e-08 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0769 | 3.0769 | 3.0769 | 0.0 | 79.08 Neigh | 0.0020819 | 0.0020819 | 0.0020819 | 0.0 | 0.05 Comm | 0.17808 | 0.17808 | 0.17808 | 0.0 | 4.58 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.041979 | 0.041979 | 0.041979 | 0.0 | 1.08 Other | | 0.5916 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073264 -10.746057 -10.746057 5.8264586 4.8404998 -4.9561961 17.595072 -10.746057 0 1073300 -10.746209 -10.746209 -0.4432959 -0.75658595 -0.033122128 -0.54017961 -10.746209 0 1073400 -10.746222 -10.746222 0.075182177 0.1841355 -0.14922686 0.19063789 -10.746222 0 1073500 -10.746223 -10.746223 -0.097902755 -0.2716163 0.094354208 -0.11644618 -10.746223 0 1073600 -10.746224 -10.746224 -0.12611845 -0.21263298 -0.1723293 0.0066069383 -10.746224 0 1073700 -10.746225 -10.746225 0.00083433686 0.00057613786 0.010882335 -0.0089554622 -10.746225 0 1073800 -10.746225 -10.746225 0.015834316 0.022347778 0.021025478 0.0041296907 -10.746225 0 1073900 -10.746225 -10.746225 0.0045620245 0.0035990036 0.0035375081 0.006549562 -10.746225 0 1074000 -10.746225 -10.746225 -0.0018449311 -0.0020738783 -0.0025133233 -0.00094759165 -10.746225 0 1074051 -10.746225 -10.746225 -0.00016675049 -0.00024305993 -0.00032345942 6.6267885e-05 -10.746225 0 Loop time of 4.68872 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7460572961 -10.7462246728 -10.7462246728 Force two-norm initial, final = 0.0507983 1.11651e-06 Force max component initial, final = 0.0462104 8.49775e-07 Final line search alpha, max atom move = 1 8.49775e-07 Iterations, force evaluations = 787 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0891 | 4.0891 | 4.0891 | 0.0 | 87.21 Neigh | 0.068712 | 0.068712 | 0.068712 | 0.0 | 1.47 Comm | 0.13846 | 0.13846 | 0.13846 | 0.0 | 2.95 Output | 0.020585 | 0.020585 | 0.020585 | 0.0 | 0.44 Modify | 0.021954 | 0.021954 | 0.021954 | 0.0 | 0.47 Other | | 0.3499 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1074051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074051 -10.739659 -10.739659 9.2350574 2.7451289 -3.4893299 28.449373 -10.739659 0 1074100 -10.740043 -10.740043 0.64378631 -0.32938539 1.2993689 0.9613754 -10.740043 0 1074200 -10.740066 -10.740066 -0.91791563 -1.5113138 -0.14774716 -1.094686 -10.740066 0 1074300 -10.740068 -10.740068 -0.081140887 -0.071354684 -0.10686162 -0.065206357 -10.740068 0 1074400 -10.740069 -10.740069 -0.16879797 -0.088699146 -0.31129622 -0.10639854 -10.740069 0 1074500 -10.740069 -10.740069 0.032035692 0.060013593 0.012318782 0.023774699 -10.740069 0 1074600 -10.740069 -10.740069 0.0031298738 0.021288419 -0.0076108166 -0.0042879812 -10.740069 0 1074700 -10.740069 -10.740069 -0.0031188983 0.0051991104 -0.0074096195 -0.0071461857 -10.740069 0 1074800 -10.740069 -10.740069 0.0046370502 0.0091959432 0.0028401962 0.0018750113 -10.740069 0 1074900 -10.740069 -10.740069 -3.0379237e-05 4.1614181e-06 -5.6131935e-05 -3.9167194e-05 -10.740069 0 1075000 -10.740069 -10.740069 -4.2397831e-08 -2.0427505e-07 6.7225242e-08 9.8563178e-09 -10.740069 0 1075100 -10.740069 -10.740069 2.3495483e-09 4.5074724e-09 1.2509206e-09 1.290252e-09 -10.740069 0 1075140 -10.740069 -10.740069 -1.471365e-10 5.4228856e-11 -3.739391e-10 -1.2169925e-10 -10.740069 0 Loop time of 6.47992 on 1 procs for 1089 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7396591298 -10.7400689931 -10.7400689931 Force two-norm initial, final = 0.0775104 3.88419e-12 Force max component initial, final = 0.0747325 9.82655e-13 Final line search alpha, max atom move = 0.5 4.91327e-13 Iterations, force evaluations = 1089 2175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5463 | 5.5463 | 5.5463 | 0.0 | 85.59 Neigh | 0.044147 | 0.044147 | 0.044147 | 0.0 | 0.68 Comm | 0.17777 | 0.17777 | 0.17777 | 0.0 | 2.74 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.01 Modify | 0.0021276 | 0.0021276 | 0.0021276 | 0.0 | 0.03 Other | | 0.7092 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 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 : 1075140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075140 -10.731844 -10.731844 11.662603 0.65014632 -2.0988168 36.43648 -10.731844 0 1075200 -10.732476 -10.732476 0.39530632 0.05290362 0.072589887 1.0604255 -10.732476 0 1075300 -10.732489 -10.732489 -0.092240644 -0.16529406 0.0013322026 -0.11276008 -10.732489 0 1075400 -10.732489 -10.732489 -0.18098909 -0.18480724 -0.11204772 -0.24611232 -10.732489 0 1075500 -10.73249 -10.73249 -0.0010939642 0.11725574 -0.16318042 0.042642783 -10.73249 0 1075600 -10.73249 -10.73249 0.000917972 0.01475531 -0.018195847 0.0061944535 -10.73249 0 1075700 -10.73249 -10.73249 2.3514432e-07 0.0010499799 -0.0019597709 0.00091049641 -10.73249 0 1075767 -10.73249 -10.73249 7.0675625e-05 1.5212747e-05 0.00013120655 6.5607582e-05 -10.73249 0 Loop time of 3.76946 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.731843808 -10.7324895582 -10.7324895582 Force two-norm initial, final = 0.0982763 4.04775e-07 Force max component initial, final = 0.0957449 3.44919e-07 Final line search alpha, max atom move = 1 3.44919e-07 Iterations, force evaluations = 627 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2475 | 3.2475 | 3.2475 | 0.0 | 86.15 Neigh | 0.025928 | 0.025928 | 0.025928 | 0.0 | 0.69 Comm | 0.10446 | 0.10446 | 0.10446 | 0.0 | 2.77 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.021548 | 0.021548 | 0.021548 | 0.0 | 0.57 Other | | 0.3698 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 1075767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075767 -10.723528 -10.723528 12.893519 -1.089903 -0.98459651 40.755056 -10.723528 0 1075800 -10.72426 -10.72426 0.28784974 0.17312873 -0.76239694 1.4528174 -10.72426 0 1075900 -10.724304 -10.724304 0.18853484 0.4861026 0.056612888 0.022889028 -10.724304 0 1076000 -10.724309 -10.724309 0.32858316 0.56940316 0.75010905 -0.33376272 -10.724309 0 1076100 -10.724313 -10.724313 0.089165483 0.092014174 0.11591112 0.059571151 -10.724313 0 1076200 -10.724313 -10.724313 0.028648091 0.020596267 4.8984801e-05 0.065299021 -10.724313 0 1076300 -10.724313 -10.724313 0.00077974656 0.00012354578 0.001983877 0.0002318169 -10.724313 0 1076355 -10.724313 -10.724313 -9.0570062e-05 -0.0002136051 -1.5363721e-05 -4.2741362e-05 -10.724313 0 Loop time of 3.57998 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7235280606 -10.7243134597 -10.7243134597 Force two-norm initial, final = 0.109775 7.12487e-07 Force max component initial, final = 0.107139 5.61891e-07 Final line search alpha, max atom move = 1 5.61891e-07 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9288 | 2.9288 | 2.9288 | 0.0 | 81.81 Neigh | 0.078449 | 0.078449 | 0.078449 | 0.0 | 2.19 Comm | 0.079361 | 0.079361 | 0.079361 | 0.0 | 2.22 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.021569 | 0.021569 | 0.021569 | 0.0 | 0.60 Other | | 0.4716 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 1076355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076355 -10.715413 -10.715413 12.945508 -2.384224 -0.37927303 41.600022 -10.715413 0 1076400 -10.716148 -10.716148 0.70498535 -0.095017986 1.4116454 0.79832865 -10.716148 0 1076500 -10.716215 -10.716215 0.95699202 0.5609399 1.5114141 0.7986221 -10.716215 0 1076600 -10.716217 -10.716217 0.12175825 -0.013922272 0.11440185 0.26479516 -10.716217 0 1076700 -10.716217 -10.716217 0.12847356 0.053937089 0.15977857 0.17170503 -10.716217 0 1076800 -10.716217 -10.716217 0.022115577 0.060328724 -0.025633888 0.031651897 -10.716217 0 1076900 -10.716217 -10.716217 0.00023299849 -0.00053167958 0.0010087291 0.00022194597 -10.716217 0 1077000 -10.716217 -10.716217 -1.1810516e-05 -2.2998453e-06 -2.077522e-05 -1.2356484e-05 -10.716217 0 1077062 -10.716217 -10.716217 -2.6760764e-09 -5.8659858e-08 4.0661607e-08 9.9700224e-09 -10.716217 0 Loop time of 4.29291 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7154125912 -10.7162170273 -10.7162170273 Force two-norm initial, final = 0.112139 7.7085e-09 Force max component initial, final = 0.109414 1.92688e-09 Final line search alpha, max atom move = 0.5 9.63442e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7089 | 3.7089 | 3.7089 | 0.0 | 86.40 Neigh | 0.1373 | 0.1373 | 0.1373 | 0.0 | 3.20 Comm | 0.075213 | 0.075213 | 0.075213 | 0.0 | 1.75 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0013747 | 0.0013747 | 0.0013747 | 0.0 | 0.03 Other | | 0.3699 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 28 Dangerous builds = 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 : 1077062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077062 -10.707935 -10.707935 12.090573 -3.3941666 -0.095405233 39.761291 -10.707935 0 1077100 -10.708625 -10.708625 0.74993333 0.026327369 -0.56561555 2.7890882 -10.708625 0 1077200 -10.70865 -10.70865 0.60920725 1.5016979 0.22803602 0.097887777 -10.70865 0 1077300 -10.708657 -10.708657 0.17270636 -0.030031381 -0.020521304 0.56867177 -10.708657 0 1077400 -10.708661 -10.708661 -0.124463 -0.27421313 -0.54508052 0.44590466 -10.708661 0 1077500 -10.708664 -10.708664 -0.085461041 -0.046840141 -0.099304615 -0.11023837 -10.708664 0 1077600 -10.708664 -10.708664 0.015181241 0.06202825 -0.0077612004 -0.0087233254 -10.708664 0 1077700 -10.708664 -10.708664 0.021394776 0.012902752 0.0021681791 0.049113395 -10.708664 0 1077800 -10.708664 -10.708664 -0.0015159865 -0.0017245088 -0.0026635327 -0.00015991806 -10.708664 0 1077900 -10.708664 -10.708664 -8.0613773e-05 2.3350013e-06 -4.8360425e-05 -0.0001958159 -10.708664 0 1078000 -10.708664 -10.708664 -1.6061905e-06 -3.5222128e-06 -1.6466445e-06 3.5028558e-07 -10.708664 0 1078100 -10.708664 -10.708664 -4.13801e-07 2.0442534e-07 -7.0789007e-07 -7.3793827e-07 -10.708664 0 1078119 -10.708664 -10.708664 3.4279437e-09 2.9837904e-09 4.8380193e-09 2.4620213e-09 -10.708664 0 Loop time of 6.34051 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7079347245 -10.708663873 -10.708663873 Force two-norm initial, final = 0.107368 5.27872e-10 Force max component initial, final = 0.104633 1.20535e-10 Final line search alpha, max atom move = 0.5 6.02676e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2571 | 5.2571 | 5.2571 | 0.0 | 82.91 Neigh | 0.10453 | 0.10453 | 0.10453 | 0.0 | 1.65 Comm | 0.27477 | 0.27477 | 0.27477 | 0.0 | 4.33 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.01 Modify | 0.022463 | 0.022463 | 0.022463 | 0.0 | 0.35 Other | | 0.6813 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078119 -10.710708 -10.710708 -2.9359059 -0.44627002 1.6893557 -10.050803 -10.710708 0 1078200 -10.710759 -10.710759 -0.018630514 -0.20285036 0.2417511 -0.094792287 -10.710759 0 1078300 -10.71076 -10.71076 0.067954431 0.1567519 0.025390103 0.021721295 -10.71076 0 1078400 -10.710761 -10.710761 0.07940669 -0.012483846 0.082597281 0.16810663 -10.710761 0 1078500 -10.710761 -10.710761 0.070201641 0.23601384 0.023518212 -0.048927132 -10.710761 0 1078600 -10.710761 -10.710761 0.0020292636 0.0084608036 -0.0046091821 0.0022361692 -10.710761 0 1078688 -10.710761 -10.710761 -0.0002689817 -9.180882e-05 -0.00031730679 -0.0003978295 -10.710761 0 Loop time of 3.41319 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.71070763 -10.7107610856 -10.7107610856 Force two-norm initial, final = 0.0274383 1.36871e-06 Force max component initial, final = 0.0264625 1.04745e-06 Final line search alpha, max atom move = 1 1.04745e-06 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9432 | 2.9432 | 2.9432 | 0.0 | 86.23 Neigh | 0.0031571 | 0.0031571 | 0.0031571 | 0.0 | 0.09 Comm | 0.13059 | 0.13059 | 0.13059 | 0.0 | 3.83 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.041836 | 0.041836 | 0.041836 | 0.0 | 1.23 Other | | 0.2943 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078688 -10.703485 -10.703485 10.847021 -3.9214835 0.47531302 35.987233 -10.703485 0 1078700 -10.703958 -10.703958 0.78676164 1.0144976 -0.37427589 1.7200632 -10.703958 0 1078800 -10.704076 -10.704076 0.15142607 -0.12659694 -0.53152835 1.1124035 -10.704076 0 1078900 -10.704078 -10.704078 -0.060232429 -0.022719633 0.027115985 -0.18509364 -10.704078 0 1079000 -10.704078 -10.704078 -0.0059115864 0.0024309716 -0.00095516552 -0.019210565 -10.704078 0 1079052 -10.704078 -10.704078 0.0013601881 0.0012216191 0.001333464 0.0015254812 -10.704078 0 Loop time of 2.26397 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.703485036 -10.7040779101 -10.7040779101 Force two-norm initial, final = 0.0973594 6.38894e-06 Force max component initial, final = 0.0947363 4.01566e-06 Final line search alpha, max atom move = 1 4.01566e-06 Iterations, force evaluations = 364 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6709 | 1.6709 | 1.6709 | 0.0 | 73.80 Neigh | 0.1139 | 0.1139 | 0.1139 | 0.0 | 5.03 Comm | 0.12887 | 0.12887 | 0.12887 | 0.0 | 5.69 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.03 Other | | 0.3495 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 30 Dangerous builds = 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 : 1079052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079052 -10.697836 -10.697836 9.6790667 -3.3871197 0.85480336 31.569517 -10.697836 0 1079100 -10.698281 -10.698281 2.3372946 2.7874056 2.7725091 1.4519692 -10.698281 0 1079200 -10.698294 -10.698294 0.42712567 0.1969121 0.4710277 0.61343721 -10.698294 0 1079300 -10.698298 -10.698298 0.079130134 0.37980561 0.091547236 -0.23396244 -10.698298 0 1079400 -10.698301 -10.698301 -0.1292126 0.19759908 -0.0087188318 -0.57651805 -10.698301 0 1079500 -10.698304 -10.698304 0.0060195655 0.00075075019 0.016188881 0.0011190652 -10.698304 0 1079600 -10.698304 -10.698304 9.3194452e-05 0.00027146641 -0.00019731034 0.00020542729 -10.698304 0 1079700 -10.698304 -10.698304 2.767378e-05 -3.0057348e-05 9.9234196e-05 1.3844491e-05 -10.698304 0 1079782 -10.698304 -10.698304 -2.4025708e-07 -5.2423478e-07 -4.6358045e-07 2.67044e-07 -10.698304 0 Loop time of 4.43146 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.6978356564 -10.6983044025 -10.6983044025 Force two-norm initial, final = 0.0854426 2.40621e-09 Force max component initial, final = 0.083146 1.38141e-09 Final line search alpha, max atom move = 0.5 6.90706e-10 Iterations, force evaluations = 730 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7242 | 3.7242 | 3.7242 | 0.0 | 84.04 Neigh | 0.049063 | 0.049063 | 0.049063 | 0.0 | 1.11 Comm | 0.17365 | 0.17365 | 0.17365 | 0.0 | 3.92 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00142 | 0.00142 | 0.00142 | 0.0 | 0.03 Other | | 0.4829 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 23 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079782 -10.693148 -10.693148 8.1515505 -3.0014396 0.76958641 26.686505 -10.693148 0 1079800 -10.693442 -10.693442 -0.57602331 -2.6654441 0.59743104 0.33994309 -10.693442 0 1079900 -10.693482 -10.693482 -0.039876953 -0.051363169 -0.0077043492 -0.060563341 -10.693482 0 1080000 -10.693482 -10.693482 0.024149772 0.024360163 0.006840333 0.041248819 -10.693482 0 1080100 -10.693482 -10.693482 -0.0034588116 -0.0044502111 -0.00060445725 -0.0053217665 -10.693482 0 1080200 -10.693482 -10.693482 -9.3416845e-05 0.00098424046 -0.00085089643 -0.00041359457 -10.693482 0 1080267 -10.693482 -10.693482 -0.00089322556 -0.00033720452 -0.0014242211 -0.00091825106 -10.693482 0 Loop time of 2.91943 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.693148229 -10.6934821277 -10.6934821277 Force two-norm initial, final = 0.072269 4.62165e-06 Force max component initial, final = 0.0703166 3.75394e-06 Final line search alpha, max atom move = 1 3.75394e-06 Iterations, force evaluations = 485 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3645 | 2.3645 | 2.3645 | 0.0 | 80.99 Neigh | 0.047209 | 0.047209 | 0.047209 | 0.0 | 1.62 Comm | 0.099153 | 0.099153 | 0.099153 | 0.0 | 3.40 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.03 Other | | 0.4075 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 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 : 1080267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080267 -10.689409 -10.689409 6.5536512 -2.5288766 0.66772296 21.522107 -10.689409 0 1080300 -10.689615 -10.689615 -0.20518815 -0.52133394 0.23927835 -0.33350885 -10.689615 0 1080400 -10.689625 -10.689625 -0.16926717 -0.11817407 -0.18548056 -0.20414686 -10.689625 0 1080500 -10.689626 -10.689626 -0.1537067 -0.083718362 -0.24187622 -0.13552551 -10.689626 0 1080600 -10.689627 -10.689627 -0.13480207 -0.16192706 -0.10314682 -0.13933235 -10.689627 0 1080700 -10.689629 -10.689629 -0.012837682 -0.004220216 -0.019665558 -0.014627271 -10.689629 0 1080800 -10.689629 -10.689629 -0.019549101 -0.018482376 -0.0073892001 -0.032775728 -10.689629 0 1080900 -10.689629 -10.689629 -0.00034161782 -0.00061601829 -4.1465169e-06 -0.00040468864 -10.689629 0 1080974 -10.689629 -10.689629 -6.7933094e-08 -2.3036768e-08 3.1461217e-07 -4.9537469e-07 -10.689629 0 Loop time of 4.26237 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6894086074 -10.6896290034 -10.6896290034 Force two-norm initial, final = 0.0583253 2.37273e-08 Force max component initial, final = 0.0567305 5.45815e-09 Final line search alpha, max atom move = 0.5 2.72907e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5638 | 3.5638 | 3.5638 | 0.0 | 83.61 Neigh | 0.02804 | 0.02804 | 0.02804 | 0.0 | 0.66 Comm | 0.25798 | 0.25798 | 0.25798 | 0.0 | 6.05 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.02171 | 0.02171 | 0.02171 | 0.0 | 0.51 Other | | 0.3906 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 1080974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080974 -10.6866 -10.6866 5.1515095 -1.6506826 0.68245135 16.42276 -10.6866 0 1081000 -10.686718 -10.686718 -0.14693694 1.5258448 -0.69387661 -1.272779 -10.686718 0 1081100 -10.686729 -10.686729 0.38990874 0.6243112 0.5329564 0.01245862 -10.686729 0 1081200 -10.68673 -10.68673 0.072491708 0.031331016 0.17282359 0.013320515 -10.68673 0 1081300 -10.68673 -10.68673 0.087690836 -0.071607291 0.089110689 0.24556911 -10.68673 0 1081400 -10.686731 -10.686731 0.081235992 0.032328022 0.12452562 0.086854338 -10.686731 0 1081500 -10.686731 -10.686731 -0.0034695589 -0.0067806229 0.0030509509 -0.0066790048 -10.686731 0 1081600 -10.686731 -10.686731 0.0012377962 0.0040450058 0.0027180256 -0.0030496428 -10.686731 0 1081700 -10.686731 -10.686731 -0.00022351113 -0.00017427181 -0.00057278119 7.6519603e-05 -10.686731 0 1081800 -10.686731 -10.686731 0.0001230792 0.0002971315 4.4083935e-05 2.8022172e-05 -10.686731 0 1081900 -10.686731 -10.686731 -0.00025998573 -0.00027654957 -0.00020799766 -0.00029540996 -10.686731 0 1082000 -10.686731 -10.686731 5.0845269e-05 -1.4348152e-05 0.0001103823 5.6501662e-05 -10.686731 0 1082061 -10.686731 -10.686731 2.4745404e-07 -1.7104233e-07 6.7251214e-07 2.4089231e-07 -10.686731 0 Loop time of 6.51092 on 1 procs for 1087 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6866004529 -10.6867311418 -10.6867311418 Force two-norm initial, final = 0.044451 7.58497e-09 Force max component initial, final = 0.0433027 1.89558e-09 Final line search alpha, max atom move = 0.5 9.47791e-10 Iterations, force evaluations = 1087 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5037 | 5.5037 | 5.5037 | 0.0 | 84.53 Neigh | 0.049499 | 0.049499 | 0.049499 | 0.0 | 0.76 Comm | 0.21422 | 0.21422 | 0.21422 | 0.0 | 3.29 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.01 Modify | 0.018468 | 0.018468 | 0.018468 | 0.0 | 0.28 Other | | 0.7247 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 1082061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082061 -10.684675 -10.684675 3.3000382 -1.5856784 0.31744968 11.168343 -10.684675 0 1082100 -10.684733 -10.684733 0.091213443 0.19038749 0.038531347 0.044721496 -10.684733 0 1082200 -10.684736 -10.684736 0.049201677 0.10824447 0.010241245 0.029119318 -10.684736 0 1082300 -10.684737 -10.684737 0.016818669 0.032025301 0.025575897 -0.0071451913 -10.684737 0 1082400 -10.684737 -10.684737 0.022760385 0.03018923 0.049375629 -0.011283705 -10.684737 0 1082500 -10.684737 -10.684737 0.0015645197 -0.0046682377 0.0047730301 0.0045887666 -10.684737 0 1082600 -10.684737 -10.684737 0.0012150378 0.0037204974 0.0021690723 -0.0022444565 -10.684737 0 1082674 -10.684737 -10.684737 0.00051249646 0.00013556428 0.00039327343 0.0010086517 -10.684737 0 Loop time of 3.68009 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 = -10.6846749466 -10.6847368036 -10.6847368036 Force two-norm initial, final = 0.0303659 2.97574e-06 Force max component initial, final = 0.0294556 2.66024e-06 Final line search alpha, max atom move = 1 2.66024e-06 Iterations, force evaluations = 613 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1365 | 3.1365 | 3.1365 | 0.0 | 85.23 Neigh | 0.0042963 | 0.0042963 | 0.0042963 | 0.0 | 0.12 Comm | 0.14059 | 0.14059 | 0.14059 | 0.0 | 3.82 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.03 Other | | 0.3974 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082674 -10.683608 -10.683608 1.7843463 -0.99813086 0.16354799 6.1876219 -10.683608 0 1082700 -10.683626 -10.683626 -0.06461662 -0.05730718 0.094243098 -0.23078578 -10.683626 0 1082800 -10.683627 -10.683627 0.095664045 -0.027646996 0.10255965 0.21207948 -10.683627 0 1082900 -10.683628 -10.683628 0.0011334213 -0.024683219 -0.0051566815 0.033240165 -10.683628 0 1083000 -10.683628 -10.683628 -0.030692599 -0.042249422 -0.066053496 0.016225121 -10.683628 0 1083100 -10.683628 -10.683628 0.00029683482 0.012039428 -0.011764971 0.00061604788 -10.683628 0 1083200 -10.683628 -10.683628 0.014370545 0.003557121 0.024987855 0.014566659 -10.683628 0 1083300 -10.683628 -10.683628 -0.0049855748 0.0035603992 -0.012117635 -0.0063994886 -10.683628 0 1083400 -10.683628 -10.683628 -0.0013920072 -0.00090524942 -0.001246065 -0.0020247073 -10.683628 0 1083492 -10.683628 -10.683628 -0.00018764751 -0.00037236843 -0.00039528495 0.00020471087 -10.683628 0 Loop time of 4.8967 on 1 procs for 818 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6836077489 -10.6836275328 -10.6836275328 Force two-norm initial, final = 0.0168783 1.58624e-06 Force max component initial, final = 0.0163221 1.04279e-06 Final line search alpha, max atom move = 1 1.04279e-06 Iterations, force evaluations = 818 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2704 | 4.2704 | 4.2704 | 0.0 | 87.21 Neigh | 0.020588 | 0.020588 | 0.020588 | 0.0 | 0.42 Comm | 0.15999 | 0.15999 | 0.15999 | 0.0 | 3.27 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.022076 | 0.022076 | 0.022076 | 0.0 | 0.45 Other | | 0.4234 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 1083492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083492 -10.683379 -10.683379 0.61878384 -0.14498232 0.22653798 1.7747959 -10.683379 0 1083500 -10.683381 -10.683381 0.067908301 -0.26500314 0.5954613 -0.12673326 -10.683381 0 1083600 -10.683381 -10.683381 0.023290755 0.018902006 -0.044679171 0.095649431 -10.683381 0 1083700 -10.683381 -10.683381 0.027564565 0.015777259 0.077378162 -0.010461727 -10.683381 0 1083800 -10.683381 -10.683381 0.0043375538 0.0067936647 -0.0030677718 0.0092867685 -10.683381 0 1083858 -10.683381 -10.683381 0.00022338248 -9.2376774e-06 0.00022745197 0.00045193315 -10.683381 0 Loop time of 2.16029 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6833793199 -10.6833812618 -10.6833812618 Force two-norm initial, final = 0.0048472 2.04821e-06 Force max component initial, final = 0.0046821 1.19225e-06 Final line search alpha, max atom move = 1 1.19225e-06 Iterations, force evaluations = 366 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7486 | 1.7486 | 1.7486 | 0.0 | 80.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053556 | 0.053556 | 0.053556 | 0.0 | 2.48 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.03 Other | | 0.3573 | | | 16.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083858 -10.683989 -10.683989 -1.0206431 0.41103867 -0.091593192 -3.3813747 -10.683989 0 1083900 -10.683995 -10.683995 0.033934928 0.079751346 0.012206725 0.0098467123 -10.683995 0 1084000 -10.683995 -10.683995 0.033563941 -0.0064215577 0.057873809 0.049239573 -10.683995 0 1084100 -10.683995 -10.683995 0.00095250935 0.0021815923 0.0086288096 -0.0079528738 -10.683995 0 1084200 -10.683995 -10.683995 -0.00032027929 -0.00033761184 -0.00036935733 -0.0002538687 -10.683995 0 1084213 -10.683995 -10.683995 -1.4038218e-08 -1.2136944e-07 3.3721003e-07 -2.5795524e-07 -10.683995 0 Loop time of 2.09455 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6839886583 -10.6839953886 -10.6839953886 Force two-norm initial, final = 0.00919238 9.5188e-08 Force max component initial, final = 0.0089207 2.5376e-08 Final line search alpha, max atom move = 0.5 1.2688e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8134 | 1.8134 | 1.8134 | 0.0 | 86.58 Neigh | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.05 Comm | 0.10642 | 0.10642 | 0.10642 | 0.0 | 5.08 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.021115 | 0.021115 | 0.021115 | 0.0 | 1.01 Other | | 0.1525 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084213 -10.685456 -10.685456 -2.0439504 1.4040426 0.011219688 -7.5471135 -10.685456 0 1084300 -10.685487 -10.685487 -0.037506459 -0.27770008 0.25770918 -0.092528477 -10.685487 0 1084400 -10.685488 -10.685488 -0.001129738 -0.011036644 0.029952273 -0.022304843 -10.685488 0 1084500 -10.685488 -10.685488 -0.011999327 -0.024404767 0.0085251012 -0.020118315 -10.685488 0 1084600 -10.685488 -10.685488 -0.022105615 -0.02985952 -0.021276954 -0.01518037 -10.685488 0 1084700 -10.685488 -10.685488 -0.0021659092 -0.0091861702 0.0041201844 -0.0014317416 -10.685488 0 1084800 -10.685488 -10.685488 -0.0023591267 0.0026803158 -0.0030471806 -0.0067105155 -10.685488 0 1084900 -10.685488 -10.685488 -0.0030011286 -0.0038206292 -0.00437257 -0.00081018649 -10.685488 0 1084970 -10.685488 -10.685488 0.00034412478 0.00011764489 0.00022067224 0.0006940572 -10.685488 0 Loop time of 4.49988 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6854558005 -10.6854878677 -10.6854878677 Force two-norm initial, final = 0.0206853 2.05641e-06 Force max component initial, final = 0.0199096 1.83096e-06 Final line search alpha, max atom move = 1 1.83096e-06 Iterations, force evaluations = 757 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8642 | 3.8642 | 3.8642 | 0.0 | 85.87 Neigh | 0.023712 | 0.023712 | 0.023712 | 0.0 | 0.53 Comm | 0.14929 | 0.14929 | 0.14929 | 0.0 | 3.32 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0015643 | 0.0015643 | 0.0015643 | 0.0 | 0.03 Other | | 0.4609 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084970 -10.687784 -10.687784 -3.9323339 1.306363 -0.46435719 -12.639008 -10.687784 0 1085000 -10.687861 -10.687861 0.33738571 0.34579661 0.33619063 0.33016988 -10.687861 0 1085100 -10.687869 -10.687869 0.08076557 0.18846743 0.05253464 0.0012946398 -10.687869 0 1085200 -10.687869 -10.687869 0.018104732 0.0031438247 0.031325764 0.019844606 -10.687869 0 1085300 -10.687869 -10.687869 0.0080273913 0.0097432752 0.0026673084 0.01167159 -10.687869 0 1085400 -10.687869 -10.687869 -0.00068913888 -0.00026355439 -0.00023057149 -0.0015732908 -10.687869 0 1085500 -10.687869 -10.687869 -0.000240159 -0.00033164184 -0.00031235271 -7.6482447e-05 -10.687869 0 1085521 -10.687869 -10.687869 2.552345e-05 3.1964083e-05 3.3820333e-05 1.0785935e-05 -10.687869 0 Loop time of 3.30246 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 = -10.6877838455 -10.6878687644 -10.6878687644 Force two-norm initial, final = 0.0342127 1.36141e-07 Force max component initial, final = 0.0333384 8.91929e-08 Final line search alpha, max atom move = 1 8.91929e-08 Iterations, force evaluations = 551 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9544 | 2.9544 | 2.9544 | 0.0 | 89.46 Neigh | 0.0064373 | 0.0064373 | 0.0064373 | 0.0 | 0.19 Comm | 0.12192 | 0.12192 | 0.12192 | 0.0 | 3.69 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.03 Other | | 0.2184 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 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 : 1085521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085521 -10.691019 -10.691019 -5.5136192 1.6407805 -0.69395315 -17.487685 -10.691019 0 1085600 -10.691175 -10.691175 0.065051363 0.082299131 0.58858598 -0.47573102 -10.691175 0 1085700 -10.69118 -10.69118 0.12761368 0.48182781 -0.1351601 0.036173322 -10.69118 0 1085800 -10.69118 -10.69118 0.00042827554 -0.017161477 0.0088728497 0.0095734542 -10.69118 0 1085900 -10.69118 -10.69118 0.00096659525 -0.0052416287 0.0050649717 0.0030764428 -10.69118 0 1086000 -10.69118 -10.69118 -0.00010387061 0.00033374056 -0.00058978573 -5.5566655e-05 -10.69118 0 1086100 -10.69118 -10.69118 -0.00075525732 -0.001041036 -0.00049908259 -0.00072565341 -10.69118 0 1086108 -10.69118 -10.69118 -0.00070263159 -0.00016782528 -0.00066150887 -0.0012785606 -10.69118 0 Loop time of 3.558 on 1 procs for 587 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6910193721 -10.6911802624 -10.6911802624 Force two-norm initial, final = 0.0472645 3.82754e-06 Force max component initial, final = 0.0461184 3.37178e-06 Final line search alpha, max atom move = 1 3.37178e-06 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.009 | 3.009 | 3.009 | 0.0 | 84.57 Neigh | 0.0096016 | 0.0096016 | 0.0096016 | 0.0 | 0.27 Comm | 0.16046 | 0.16046 | 0.16046 | 0.0 | 4.51 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.03 Other | | 0.3776 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 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 : 1086108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086108 -10.695194 -10.695194 -6.7591201 2.215748 -0.72237287 -21.770736 -10.695194 0 1086200 -10.695444 -10.695444 -0.028934303 0.020310391 -0.024146258 -0.082967041 -10.695444 0 1086300 -10.695447 -10.695447 0.057932479 0.092910784 0.024212903 0.05667375 -10.695447 0 1086400 -10.695447 -10.695447 -0.045240431 -0.067894626 -0.017449153 -0.050377516 -10.695447 0 1086500 -10.695447 -10.695447 0.00066895528 -0.0022937753 -0.0046913892 0.0089920304 -10.695447 0 1086600 -10.695447 -10.695447 -0.0054900241 -0.009222597 -0.0044911301 -0.0027563454 -10.695447 0 1086700 -10.695447 -10.695447 -0.0031831413 0.00060027063 -0.003491063 -0.0066586317 -10.695447 0 1086800 -10.695447 -10.695447 0.00047195325 0.0010700459 0.00091906518 -0.00057325132 -10.695447 0 1086849 -10.695447 -10.695447 6.9343916e-06 1.5803476e-05 2.3163872e-06 2.6833112e-06 -10.695447 0 Loop time of 4.45648 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6951942052 -10.6954467317 -10.6954467317 Force two-norm initial, final = 0.0588713 1.84877e-07 Force max component initial, final = 0.0573971 4.16484e-08 Final line search alpha, max atom move = 0.5 2.08242e-08 Iterations, force evaluations = 741 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6733 | 3.6733 | 3.6733 | 0.0 | 82.43 Neigh | 0.066882 | 0.066882 | 0.066882 | 0.0 | 1.50 Comm | 0.18191 | 0.18191 | 0.18191 | 0.0 | 4.08 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.04229 | 0.04229 | 0.04229 | 0.0 | 0.95 Other | | 0.4918 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 1086849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086849 -10.700309 -10.700309 -7.8240869 2.6687252 -0.69576648 -25.445219 -10.700309 0 1086900 -10.700656 -10.700656 0.16199766 0.2278095 0.17818632 0.079997142 -10.700656 0 1087000 -10.700665 -10.700665 0.2507971 0.39218877 0.24569057 0.11451194 -10.700665 0 1087100 -10.700666 -10.700666 -0.21547911 -0.15596513 -0.11711957 -0.37335263 -10.700666 0 1087200 -10.700666 -10.700666 -0.023727201 -0.0049173921 -0.036891411 -0.029372799 -10.700666 0 1087300 -10.700666 -10.700666 0.039858405 0.0050881127 0.063656034 0.050831069 -10.700666 0 1087400 -10.700666 -10.700666 0.0032121217 0.00072348383 0.008076699 0.00083618217 -10.700666 0 1087500 -10.700666 -10.700666 0.00045613308 0.00057168991 0.0011405223 -0.00034381301 -10.700666 0 1087600 -10.700666 -10.700666 -2.4847873e-05 5.8321784e-05 -8.3355557e-05 -4.9509847e-05 -10.700666 0 1087700 -10.700666 -10.700666 -6.39941e-05 -0.00012701981 -6.2084078e-05 -2.8784156e-06 -10.700666 0 1087707 -10.700666 -10.700666 -6.5223343e-05 -9.0768179e-05 -4.6331271e-05 -5.8570578e-05 -10.700666 0 Loop time of 5.18956 on 1 procs for 858 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7003094827 -10.7006659867 -10.7006659867 Force two-norm initial, final = 0.0688513 3.12302e-07 Force max component initial, final = 0.067061 2.39106e-07 Final line search alpha, max atom move = 1 2.39106e-07 Iterations, force evaluations = 858 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3787 | 4.3787 | 4.3787 | 0.0 | 84.38 Neigh | 0.060899 | 0.060899 | 0.060899 | 0.0 | 1.17 Comm | 0.27967 | 0.27967 | 0.27967 | 0.0 | 5.39 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.01 Modify | 0.0016925 | 0.0016925 | 0.0016925 | 0.0 | 0.03 Other | | 0.4682 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 22 Dangerous builds = 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 : 1087707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087707 -10.706346 -10.706346 -8.7778603 3.1685414 -0.52945271 -28.97267 -10.706346 0 1087800 -10.706798 -10.706798 0.441539 2.4385441 -0.23461113 -0.87931591 -10.706798 0 1087900 -10.706817 -10.706817 0.020837818 0.023130807 0.024514158 0.014868488 -10.706817 0 1088000 -10.706817 -10.706817 0.025638097 -0.037170029 0.087925481 0.02615884 -10.706817 0 1088100 -10.706817 -10.706817 -0.0091858667 0.00083682267 -0.0054661165 -0.022928306 -10.706817 0 1088200 -10.706817 -10.706817 0.0054692682 0.0041745599 -0.0010761059 0.01330935 -10.706817 0 1088300 -10.706817 -10.706817 -0.00021815498 9.8976392e-05 -0.00028726435 -0.00046617697 -10.706817 0 1088400 -10.706817 -10.706817 4.4372307e-05 3.6706325e-05 4.1442717e-05 5.4967879e-05 -10.706817 0 1088413 -10.706817 -10.706817 -1.6992381e-08 2.7329979e-06 -3.901531e-06 1.117556e-06 -10.706817 0 Loop time of 4.30779 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7063461708 -10.7068174733 -10.7068174733 Force two-norm initial, final = 0.078417 8.68959e-08 Force max component initial, final = 0.0763261 2.14232e-08 Final line search alpha, max atom move = 0.5 1.07116e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7914 | 3.7914 | 3.7914 | 0.0 | 88.01 Neigh | 0.074138 | 0.074138 | 0.074138 | 0.0 | 1.72 Comm | 0.14862 | 0.14862 | 0.14862 | 0.0 | 3.45 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0013402 | 0.0013402 | 0.0013402 | 0.0 | 0.03 Other | | 0.2921 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 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 : 1088413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088413 -10.713241 -10.713241 -9.7569566 3.0825057 -0.45610265 -31.897273 -10.713241 0 1088500 -10.71381 -10.71381 1.2063121 -0.64496916 1.5043283 2.7595771 -10.71381 0 1088600 -10.713816 -10.713816 -0.039731736 -0.048485872 0.0031760306 -0.073885365 -10.713816 0 1088700 -10.713816 -10.713816 0.01282928 0.012647999 0.028350146 -0.0025103034 -10.713816 0 1088800 -10.713816 -10.713816 -0.0054501393 -0.0055415436 -0.0079960012 -0.002812873 -10.713816 0 1088900 -10.713816 -10.713816 0.0010496916 0.0014385686 -0.001285877 0.0029963832 -10.713816 0 1089000 -10.713816 -10.713816 -4.9520598e-05 0.0047498886 -0.0016913339 -0.0032071164 -10.713816 0 1089100 -10.713816 -10.713816 -0.0017790692 -0.0038587897 0.0014584352 -0.002936853 -10.713816 0 1089200 -10.713816 -10.713816 0.000145116 -0.00027877109 -7.9812412e-05 0.0007939315 -10.713816 0 1089300 -10.713816 -10.713816 0.00018830362 0.00025206565 0.00021037043 0.00010247476 -10.713816 0 1089312 -10.713816 -10.713816 0.00013790063 0.00037529017 0.0002978679 -0.00025945618 -10.713816 0 Loop time of 5.42355 on 1 procs for 899 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7132409364 -10.7138160934 -10.7138160934 Force two-norm initial, final = 0.0862249 1.43845e-06 Force max component initial, final = 0.0839924 9.87631e-07 Final line search alpha, max atom move = 1 9.87631e-07 Iterations, force evaluations = 899 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4798 | 4.4798 | 4.4798 | 0.0 | 82.60 Neigh | 0.049042 | 0.049042 | 0.049042 | 0.0 | 0.90 Comm | 0.28214 | 0.28214 | 0.28214 | 0.0 | 5.20 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.01 Modify | 0.022104 | 0.022104 | 0.022104 | 0.0 | 0.41 Other | | 0.5902 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 23 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 : 1089312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089312 -10.720771 -10.720771 -10.568077 2.4194972 -0.38374258 -33.739985 -10.720771 0 1089400 -10.721414 -10.721414 0.21884194 0.34118486 0.38959446 -0.074253518 -10.721414 0 1089500 -10.721419 -10.721419 0.30554385 0.021766412 0.48572586 0.40913929 -10.721419 0 1089600 -10.721421 -10.721421 -0.0196206 -0.16324057 0.08805376 0.01632501 -10.721421 0 1089700 -10.721422 -10.721422 0.01061333 -0.086803526 -0.051751652 0.17039517 -10.721422 0 1089800 -10.721423 -10.721423 -0.033573474 -0.040439894 -0.05835274 -0.0019277871 -10.721423 0 1089900 -10.721423 -10.721423 -0.00018846483 -0.00017256913 -6.7974039e-05 -0.00032485134 -10.721423 0 1089932 -10.721423 -10.721423 -8.5294169e-05 -1.5533618e-05 2.7960719e-05 -0.00026830961 -10.721423 0 Loop time of 3.84756 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 = -10.720770981 -10.7214228959 -10.7214228959 Force two-norm initial, final = 0.0910293 8.30601e-07 Force max component initial, final = 0.0888017 7.06218e-07 Final line search alpha, max atom move = 1 7.06218e-07 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.167 | 3.167 | 3.167 | 0.0 | 82.31 Neigh | 0.13883 | 0.13883 | 0.13883 | 0.0 | 3.61 Comm | 0.10551 | 0.10551 | 0.10551 | 0.0 | 2.74 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.021528 | 0.021528 | 0.021528 | 0.0 | 0.56 Other | | 0.4145 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089932 -10.728579 -10.728579 -10.859282 1.6489096 -0.087634291 -34.13912 -10.728579 0 1090000 -10.729224 -10.729224 1.1250174 1.2158346 0.58754572 1.5716717 -10.729224 0 1090100 -10.729246 -10.729246 0.044762734 -0.064017242 0.074831616 0.12347383 -10.729246 0 1090200 -10.729246 -10.729246 0.0019598079 -0.034974181 -0.061459431 0.10231304 -10.729246 0 1090300 -10.729247 -10.729247 0.0067671047 -0.061107253 0.044199647 0.03720892 -10.729247 0 1090400 -10.729247 -10.729247 0.0057214861 0.0028870209 0.0088080455 0.0054693918 -10.729247 0 1090500 -10.729247 -10.729247 0.00038293656 0.00021951187 0.00078489837 0.00014439944 -10.729247 0 1090600 -10.729247 -10.729247 -7.7911002e-05 -7.0745554e-06 8.5341026e-06 -0.00023519255 -10.729247 0 1090638 -10.729247 -10.729247 -2.1707754e-08 1.4752905e-08 -1.8125532e-07 1.0137916e-07 -10.729247 0 Loop time of 4.38206 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7285790627 -10.7292465744 -10.7292465744 Force two-norm initial, final = 0.0919578 8.00109e-08 Force max component initial, final = 0.0898072 1.20969e-08 Final line search alpha, max atom move = 0.5 6.04844e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5842 | 3.5842 | 3.5842 | 0.0 | 81.79 Neigh | 0.1369 | 0.1369 | 0.1369 | 0.0 | 3.12 Comm | 0.16169 | 0.16169 | 0.16169 | 0.0 | 3.69 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0013525 | 0.0013525 | 0.0013525 | 0.0 | 0.03 Other | | 0.4977 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1090638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090638 -10.736105 -10.736105 -10.226015 0.50657612 0.64939968 -31.834022 -10.736105 0 1090700 -10.736673 -10.736673 -0.034198397 0.11111362 -0.092815192 -0.12089362 -10.736673 0 1090800 -10.736684 -10.736684 -0.37820664 -1.2328278 0.13352516 -0.035317332 -10.736684 0 1090900 -10.736687 -10.736687 -0.05399273 -0.019175796 -0.11622311 -0.026579281 -10.736687 0 1091000 -10.736688 -10.736688 -0.0042408706 -0.12066037 0.27889502 -0.17095726 -10.736688 0 1091100 -10.736688 -10.736688 0.0030860419 0.0054291272 0.0011228051 0.0027061935 -10.736688 0 1091200 -10.736688 -10.736688 0.00010936847 0.00013080893 8.9893771e-05 0.00010740272 -10.736688 0 1091211 -10.736688 -10.736688 -0.00017674531 -0.00015558978 -0.00015563678 -0.00021900939 -10.736688 0 Loop time of 3.56536 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7361050032 -10.7366882465 -10.7366882465 Force two-norm initial, final = 0.0856926 8.46559e-07 Force max component initial, final = 0.0837022 5.75905e-07 Final line search alpha, max atom move = 1 5.75905e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9663 | 2.9663 | 2.9663 | 0.0 | 83.20 Neigh | 0.0969 | 0.0969 | 0.0969 | 0.0 | 2.72 Comm | 0.14045 | 0.14045 | 0.14045 | 0.0 | 3.94 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.03 Other | | 0.3604 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1091211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091211 -10.742547 -10.742547 -8.4367244 -1.0034862 1.8859175 -26.192604 -10.742547 0 1091300 -10.742924 -10.742924 -1.0025918 -0.16115025 -1.5961056 -1.2505197 -10.742924 0 1091400 -10.742941 -10.742941 0.0092905316 -0.78382505 0.42760738 0.38408926 -10.742941 0 1091500 -10.742945 -10.742945 0.003613217 0.22688515 -0.093937572 -0.12210792 -10.742945 0 1091600 -10.742946 -10.742946 0.14390629 0.21091984 0.0083268122 0.21247222 -10.742946 0 1091700 -10.742947 -10.742947 -0.064035141 -0.088030716 -0.017067969 -0.087006737 -10.742947 0 1091800 -10.742947 -10.742947 0.023730479 0.031710265 0.014720414 0.024760758 -10.742947 0 1091900 -10.742947 -10.742947 -0.0041903766 -0.0081041422 -0.0028038363 -0.0016631515 -10.742947 0 1092000 -10.742947 -10.742947 0.00037386305 -0.0010344251 0.00099944743 0.0011565669 -10.742947 0 1092100 -10.742947 -10.742947 3.6030591e-05 0.00016295563 0.00062695269 -0.00068181655 -10.742947 0 1092200 -10.742947 -10.742947 -3.6767545e-05 0.00033849858 -0.00068723117 0.00023842996 -10.742947 0 1092260 -10.742947 -10.742947 0.00017866296 -0.00037192148 0.00036023204 0.00054767832 -10.742947 0 Loop time of 6.38914 on 1 procs for 1049 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7425471172 -10.7429466665 -10.7429466665 Force two-norm initial, final = 0.0707557 1.99245e-06 Force max component initial, final = 0.0688389 1.43954e-06 Final line search alpha, max atom move = 1 1.43954e-06 Iterations, force evaluations = 1049 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4221 | 5.4221 | 5.4221 | 0.0 | 84.86 Neigh | 0.074748 | 0.074748 | 0.074748 | 0.0 | 1.17 Comm | 0.16854 | 0.16854 | 0.16854 | 0.0 | 2.64 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.01 Modify | 0.022487 | 0.022487 | 0.022487 | 0.0 | 0.35 Other | | 0.7009 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 25 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 : 1092260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092260 -10.747028 -10.747028 -5.839721 -2.9101815 3.2316651 -17.840647 -10.747028 0 1092300 -10.747194 -10.747194 1.2269467 2.0864224 1.3965525 0.19786511 -10.747194 0 1092400 -10.747213 -10.747213 -0.07690342 -0.13148638 -0.12122215 0.02199827 -10.747213 0 1092500 -10.747215 -10.747215 -0.053216449 -0.05282421 -0.059284388 -0.047540748 -10.747215 0 1092600 -10.747215 -10.747215 -0.078183964 -0.060942928 -0.04229369 -0.13131527 -10.747215 0 1092700 -10.747215 -10.747215 -0.011142994 -0.0092378123 -0.00158513 -0.022606039 -10.747215 0 1092800 -10.747215 -10.747215 -0.0054193254 -0.0097415408 -0.0043367333 -0.002179702 -10.747215 0 1092900 -10.747215 -10.747215 0.0044375511 -0.0013966666 0.0084237762 0.0062855438 -10.747215 0 1092963 -10.747215 -10.747215 0.00022578099 6.2254243e-05 0.00065317538 -3.8086658e-05 -10.747215 0 Loop time of 4.26242 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7470277804 -10.7472147274 -10.7472147274 Force two-norm initial, final = 0.0494138 3.20963e-06 Force max component initial, final = 0.0468724 1.71558e-06 Final line search alpha, max atom move = 1 1.71558e-06 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7129 | 3.7129 | 3.7129 | 0.0 | 87.11 Neigh | 0.0064497 | 0.0064497 | 0.0064497 | 0.0 | 0.15 Comm | 0.12719 | 0.12719 | 0.12719 | 0.0 | 2.98 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 0.03 Other | | 0.4143 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 1092963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092963 -10.748916 -10.748916 -2.4901505 -4.8412257 4.6619233 -7.2911492 -10.748916 0 1093000 -10.748951 -10.748951 0.17419523 0.045832219 -0.31718282 0.79393629 -10.748951 0 1093100 -10.748953 -10.748953 -0.093364982 -0.046603173 -0.026754429 -0.20673734 -10.748953 0 1093200 -10.748953 -10.748953 -0.0015682416 -0.0036626753 0.00025959984 -0.0013016495 -10.748953 0 1093241 -10.748953 -10.748953 0.00011268514 0.00036777247 -3.5740721e-05 6.023663e-06 -10.748953 0 Loop time of 1.69614 on 1 procs for 278 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7489164051 -10.7489532193 -10.7489532193 Force two-norm initial, final = 0.026477 1.6207e-06 Force max component initial, final = 0.0191516 9.66024e-07 Final line search alpha, max atom move = 1 9.66024e-07 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.46 | 1.46 | 1.46 | 0.0 | 86.08 Neigh | 0.040002 | 0.040002 | 0.040002 | 0.0 | 2.36 Comm | 0.050961 | 0.050961 | 0.050961 | 0.0 | 3.00 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.016933 | 0.016933 | 0.016933 | 0.0 | 1.00 Other | | 0.1281 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093241 -10.748107 -10.748107 1.0517607 -6.4284239 5.8838335 3.6998724 -10.748107 0 1093300 -10.748121 -10.748121 -0.064572236 -0.065753018 -0.065960247 -0.062003445 -10.748121 0 1093400 -10.748121 -10.748121 -0.011582654 0.006983688 0.0029642469 -0.044695895 -10.748121 0 1093500 -10.748121 -10.748121 0.0063533702 0.0047978447 0.013764321 0.00049794548 -10.748121 0 1093600 -10.748121 -10.748121 -0.030881347 -0.022645197 0.0044643298 -0.074463175 -10.748121 0 1093700 -10.748121 -10.748121 -0.00069749477 -0.001551074 0.0015716628 -0.0021130731 -10.748121 0 1093800 -10.748121 -10.748121 0.00038984015 0.00053583951 0.00070019445 -6.6513532e-05 -10.748121 0 1093900 -10.748121 -10.748121 0.0001882685 0.00014329164 6.4553726e-05 0.00035696014 -10.748121 0 1093952 -10.748121 -10.748121 9.5679771e-08 -6.9042915e-08 -6.8981604e-06 7.2542426e-06 -10.748121 0 Loop time of 4.28191 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7481067716 -10.7481214966 -10.7481214966 Force two-norm initial, final = 0.0250246 8.32518e-08 Force max component initial, final = 0.016884 1.90525e-08 Final line search alpha, max atom move = 0.5 9.52624e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5807 | 3.5807 | 3.5807 | 0.0 | 83.62 Neigh | 0.0016301 | 0.0016301 | 0.0016301 | 0.0 | 0.04 Comm | 0.22508 | 0.22508 | 0.22508 | 0.0 | 5.26 Output | 0.016605 | 0.016605 | 0.016605 | 0.0 | 0.39 Modify | 0.021684 | 0.021684 | 0.021684 | 0.0 | 0.51 Other | | 0.4362 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 3 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093952 -10.74509 -10.74509 4.3161626 -7.2152364 6.7212606 13.442464 -10.74509 0 1094000 -10.745184 -10.745184 -0.61618509 1.6309406 -1.9321597 -1.5473361 -10.745184 0 1094100 -10.745187 -10.745187 0.027158706 0.15709009 -0.03227015 -0.043343825 -10.745187 0 1094200 -10.745188 -10.745188 -0.10422551 -0.051190679 -0.30097903 0.039493178 -10.745188 0 1094300 -10.745188 -10.745188 0.059517503 0.072519787 0.10770781 -0.0016750917 -10.745188 0 1094400 -10.745188 -10.745188 0.0047168096 0.05858237 -0.038148992 -0.0062829496 -10.745188 0 1094500 -10.745188 -10.745188 -0.040056631 -0.041390628 -0.034095461 -0.044683802 -10.745188 0 1094600 -10.745188 -10.745188 0.00031928631 -0.014895639 0.0027974007 0.013056098 -10.745188 0 1094700 -10.745188 -10.745188 -0.0012651782 -0.00095441174 0.00061859966 -0.0034597225 -10.745188 0 1094800 -10.745188 -10.745188 0.0004747541 0.00051822115 0.00046389243 0.00044214873 -10.745188 0 1094900 -10.745188 -10.745188 -1.1416748e-05 -1.7402114e-05 -2.1893526e-05 5.0453951e-06 -10.745188 0 1095000 -10.745188 -10.745188 6.0436154e-07 2.3417155e-06 2.5912777e-06 -3.1199086e-06 -10.745188 0 1095046 -10.745188 -10.745188 -3.7755211e-07 -4.8674627e-07 -5.2724218e-07 -1.1866788e-07 -10.745188 0 Loop time of 6.59822 on 1 procs for 1094 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7450896128 -10.7451884878 -10.7451884878 Force two-norm initial, final = 0.0445045 3.51441e-09 Force max component initial, final = 0.0353073 1.38483e-09 Final line search alpha, max atom move = 0.5 6.92415e-10 Iterations, force evaluations = 1094 2185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6865 | 5.6865 | 5.6865 | 0.0 | 86.18 Neigh | 0.0054252 | 0.0054252 | 0.0054252 | 0.0 | 0.08 Comm | 0.21453 | 0.21453 | 0.21453 | 0.0 | 3.25 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.01 Modify | 0.022611 | 0.022611 | 0.022611 | 0.0 | 0.34 Other | | 0.6688 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1095046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095046 -10.740714 -10.740714 6.3017038 -7.7265704 6.8638874 19.767794 -10.740714 0 1095100 -10.740908 -10.740908 0.16313492 0.67912438 -0.20122503 0.011505416 -10.740908 0 1095200 -10.740915 -10.740915 -0.016326877 -0.024960951 -0.01552728 -0.0084924001 -10.740915 0 1095300 -10.740915 -10.740915 0.030662304 0.023103671 -0.0053931498 0.074276391 -10.740915 0 1095400 -10.740915 -10.740915 3.0111724e-06 -6.1735591e-05 -9.4155775e-05 0.00016492488 -10.740915 0 1095500 -10.740915 -10.740915 0.00011026382 -0.00015994595 0.000803987 -0.00031324959 -10.740915 0 1095600 -10.740915 -10.740915 5.2623647e-06 8.9056445e-06 9.8240157e-06 -2.9425661e-06 -10.740915 0 1095700 -10.740915 -10.740915 1.5558324e-07 2.731951e-07 1.0663867e-07 8.6915941e-08 -10.740915 0 1095797 -10.740915 -10.740915 1.0714223e-09 2.3975854e-10 7.9711381e-10 2.1773945e-09 -10.740915 0 Loop time of 4.5028 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7407144706 -10.7409154104 -10.7409154104 Force two-norm initial, final = 0.0597293 7.64151e-12 Force max component initial, final = 0.0519292 5.71948e-12 Final line search alpha, max atom move = 0.5 2.85974e-12 Iterations, force evaluations = 751 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7947 | 3.7947 | 3.7947 | 0.0 | 84.27 Neigh | 0.023881 | 0.023881 | 0.023881 | 0.0 | 0.53 Comm | 0.14907 | 0.14907 | 0.14907 | 0.0 | 3.31 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0014682 | 0.0014682 | 0.0014682 | 0.0 | 0.03 Other | | 0.5334 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 1095797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095797 -10.735829 -10.735829 6.9722117 -7.7004821 6.5016394 22.115478 -10.735829 0 1095800 -10.735852 -10.735852 4.3646045 2.1825457 -2.1012297 13.012498 -10.735852 0 1095900 -10.73608 -10.73608 -0.19108931 -0.21363238 -0.21305231 -0.14658325 -10.73608 0 1096000 -10.736081 -10.736081 0.072349701 -0.0029914009 0.016814589 0.20322592 -10.736081 0 1096100 -10.736082 -10.736082 0.010536431 0.077182197 -0.15899542 0.11342252 -10.736082 0 1096200 -10.736083 -10.736083 -0.021237454 -0.013861768 -0.035091408 -0.014759186 -10.736083 0 1096300 -10.736083 -10.736083 -3.9363638e-05 -1.3140504e-05 -9.7888014e-05 -7.0623963e-06 -10.736083 0 1096400 -10.736083 -10.736083 -1.3342087e-06 6.2374185e-06 5.2050726e-07 -1.0760552e-05 -10.736083 0 1096414 -10.736083 -10.736083 1.8181971e-06 5.8937053e-06 4.4831332e-07 -8.8742721e-07 -10.736083 0 Loop time of 3.72432 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7358293476 -10.7360828058 -10.7360828058 Force two-norm initial, final = 0.0652046 2.47615e-08 Force max component initial, final = 0.0581097 1.54931e-08 Final line search alpha, max atom move = 0.5 7.74654e-09 Iterations, force evaluations = 617 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.073 | 3.073 | 3.073 | 0.0 | 82.51 Neigh | 0.025839 | 0.025839 | 0.025839 | 0.0 | 0.69 Comm | 0.14055 | 0.14055 | 0.14055 | 0.0 | 3.77 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.03 Other | | 0.4835 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1096414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096414 -10.731037 -10.731037 7.0417039 -6.9238148 5.753762 22.295164 -10.731037 0 1096500 -10.731285 -10.731285 -0.15005904 -0.030382181 -0.076383522 -0.34341142 -10.731285 0 1096600 -10.731289 -10.731289 -0.13601133 -0.12667963 -0.13002905 -0.15132532 -10.731289 0 1096700 -10.73129 -10.73129 0.068205112 -0.022606321 0.26324068 -0.036019024 -10.73129 0 1096800 -10.731291 -10.731291 -0.025464448 0.092895759 -0.32047259 0.15118349 -10.731291 0 1096900 -10.731291 -10.731291 -0.03216092 -0.035787493 -0.0026191522 -0.058076114 -10.731291 0 1097000 -10.731291 -10.731291 0.00064473047 -0.017887797 -0.008898019 0.028720008 -10.731291 0 1097100 -10.731291 -10.731291 0.007017636 0.020421892 -0.0019211322 0.0025521482 -10.731291 0 1097200 -10.731291 -10.731291 0.0018059911 0.0021428532 0.0011288817 0.0021462382 -10.731291 0 1097300 -10.731291 -10.731291 0.00014967628 0.00054443076 0.00014624121 -0.00024164313 -10.731291 0 1097391 -10.731291 -10.731291 0.00033531212 0.00039827632 0.00047626204 0.000131398 -10.731291 0 Loop time of 5.91183 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7310366669 -10.7312910357 -10.7312910357 Force two-norm initial, final = 0.0645541 1.67042e-06 Force max component initial, final = 0.058597 1.25197e-06 Final line search alpha, max atom move = 1 1.25197e-06 Iterations, force evaluations = 977 1951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9786 | 4.9786 | 4.9786 | 0.0 | 84.21 Neigh | 0.083332 | 0.083332 | 0.083332 | 0.0 | 1.41 Comm | 0.23122 | 0.23122 | 0.23122 | 0.0 | 3.91 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.01 Modify | 0.022409 | 0.022409 | 0.022409 | 0.0 | 0.38 Other | | 0.5959 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 1097391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097391 -10.726764 -10.726764 6.4079548 -6.0526846 4.6972461 20.579303 -10.726764 0 1097400 -10.726918 -10.726918 -0.025291966 11.316122 -3.6388967 -7.7531015 -10.726918 0 1097500 -10.726977 -10.726977 0.12228217 -0.81251169 0.40800361 0.77135458 -10.726977 0 1097600 -10.726978 -10.726978 -0.038077983 -0.060512408 -0.11005462 0.056333082 -10.726978 0 1097700 -10.726978 -10.726978 -0.018384531 0.00038395817 -0.021185926 -0.034351626 -10.726978 0 1097800 -10.726978 -10.726978 -0.00039781167 0.00058221371 -0.00037502291 -0.0014006258 -10.726978 0 1097900 -10.726978 -10.726978 -0.00014741132 -0.00018430925 -7.4524347e-05 -0.00018340035 -10.726978 0 1098000 -10.726978 -10.726978 -2.4477202e-05 -1.1147065e-05 -3.0687516e-05 -3.1597026e-05 -10.726978 0 1098096 -10.726978 -10.726978 -1.9251478e-09 5.0712434e-09 -1.4353854e-08 3.5071668e-09 -10.726978 0 Loop time of 4.28579 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7267641016 -10.726977777 -10.726977777 Force two-norm initial, final = 0.0589532 1.11945e-09 Force max component initial, final = 0.0541025 2.69337e-10 Final line search alpha, max atom move = 1 2.69337e-10 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.415 | 3.415 | 3.415 | 0.0 | 79.68 Neigh | 0.073187 | 0.073187 | 0.073187 | 0.0 | 1.71 Comm | 0.1809 | 0.1809 | 0.1809 | 0.0 | 4.22 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.042168 | 0.042168 | 0.042168 | 0.0 | 0.98 Other | | 0.5743 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 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 : 1098096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098096 -10.723239 -10.723239 5.5445401 -4.4313269 3.7404807 17.324466 -10.723239 0 1098100 -10.723267 -10.723267 -12.510431 -17.700303 -21.599902 1.7689112 -10.723267 0 1098200 -10.723386 -10.723386 -0.63228896 -0.36173837 -0.81709708 -0.71803144 -10.723386 0 1098300 -10.723389 -10.723389 0.07341885 -0.12643536 0.15898756 0.18770435 -10.723389 0 1098400 -10.72339 -10.72339 0.029297867 0.18430715 -0.019802734 -0.076610811 -10.72339 0 1098500 -10.72339 -10.72339 0.0084887477 0.050394069 -0.057927684 0.032999858 -10.72339 0 1098600 -10.72339 -10.72339 0.0021196946 0.0024383536 0.0012228061 0.0026979239 -10.72339 0 1098700 -10.72339 -10.72339 -7.6661782e-05 0.00082615652 -0.00055136109 -0.00050478077 -10.72339 0 1098796 -10.72339 -10.72339 -0.00023412502 -0.00010462995 -0.00035109325 -0.00024665187 -10.72339 0 Loop time of 4.1931 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7232394489 -10.723390285 -10.723390285 Force two-norm initial, final = 0.0490705 1.31163e-06 Force max component initial, final = 0.0455575 9.23425e-07 Final line search alpha, max atom move = 1 9.23425e-07 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6122 | 3.6122 | 3.6122 | 0.0 | 86.15 Neigh | 0.021826 | 0.021826 | 0.021826 | 0.0 | 0.52 Comm | 0.1025 | 0.1025 | 0.1025 | 0.0 | 2.44 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.021763 | 0.021763 | 0.021763 | 0.0 | 0.52 Other | | 0.4346 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098796 -10.720586 -10.720586 4.012284 -3.4183332 2.670299 12.784886 -10.720586 0 1098800 -10.720601 -10.720601 -9.4464208 -13.465035 -16.147241 1.2730134 -10.720601 0 1098900 -10.720673 -10.720673 0.16268835 0.17692968 0.2633718 0.04776357 -10.720673 0 1099000 -10.720673 -10.720673 0.026633859 0.099808422 -0.059331646 0.039424801 -10.720673 0 1099100 -10.720673 -10.720673 0.014602209 -0.031375896 0.021649509 0.053533015 -10.720673 0 1099200 -10.720673 -10.720673 0.0096210895 0.0058769016 0.027236698 -0.0042503315 -10.720673 0 1099300 -10.720673 -10.720673 -0.00358157 -0.0036103484 -0.0029708748 -0.0041634868 -10.720673 0 1099400 -10.720673 -10.720673 5.377099e-05 -0.0014618583 0.0012239593 0.00039921199 -10.720673 0 1099485 -10.720673 -10.720673 0.00080613143 0.0012722687 0.00031205556 0.00083407006 -10.720673 0 Loop time of 4.1168 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7205855646 -10.720673031 -10.720673031 Force two-norm initial, final = 0.0362968 4.15708e-06 Force max component initial, final = 0.0336275 3.34716e-06 Final line search alpha, max atom move = 1 3.34716e-06 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6051 | 3.6051 | 3.6051 | 0.0 | 87.57 Neigh | 0.023602 | 0.023602 | 0.023602 | 0.0 | 0.57 Comm | 0.14273 | 0.14273 | 0.14273 | 0.0 | 3.47 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.03 Other | | 0.3437 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099485 -10.718897 -10.718897 2.5986677 -2.2065772 1.8596729 8.1429073 -10.718897 0 1099500 -10.718929 -10.718929 -1.0262246 -1.4435399 -0.94656705 -0.68856686 -10.718929 0 1099600 -10.718933 -10.718933 -0.26673709 -0.20778077 0.17713591 -0.76956641 -10.718933 0 1099700 -10.718933 -10.718933 0.0073373134 0.0026938703 0.012748555 0.0065695146 -10.718933 0 1099800 -10.718933 -10.718933 -0.029819779 -0.039696744 -0.026287069 -0.023475524 -10.718933 0 1099900 -10.718933 -10.718933 0.00048549768 0.00087579072 -3.6851836e-05 0.00061755415 -10.718933 0 1100000 -10.718933 -10.718933 -0.00016595379 -0.00010212654 -0.00015817969 -0.00023755514 -10.718933 0 1100100 -10.718933 -10.718933 4.2750968e-05 6.640015e-05 3.70334e-05 2.4819355e-05 -10.718933 0 1100149 -10.718933 -10.718933 -2.197664e-06 -7.5089487e-06 3.8144897e-06 -2.8985329e-06 -10.718933 0 Loop time of 3.98752 on 1 procs for 664 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7188969168 -10.7189331783 -10.7189331783 Force two-norm initial, final = 0.0232466 2.34962e-08 Force max component initial, final = 0.0214218 1.97568e-08 Final line search alpha, max atom move = 1 1.97568e-08 Iterations, force evaluations = 664 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3212 | 3.3212 | 3.3212 | 0.0 | 83.29 Neigh | 0.022673 | 0.022673 | 0.022673 | 0.0 | 0.57 Comm | 0.10515 | 0.10515 | 0.10515 | 0.0 | 2.64 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.03 Other | | 0.537 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100149 -10.718196 -10.718196 1.3352226 -0.67848021 0.72172523 3.9624227 -10.718196 0 1100200 -10.718204 -10.718204 0.03107193 0.019910312 0.042810229 0.030495249 -10.718204 0 1100300 -10.718204 -10.718204 0.04332926 -0.0095598446 0.056689934 0.082857692 -10.718204 0 1100400 -10.718204 -10.718204 0.042117278 0.063672916 0.03624843 0.026430488 -10.718204 0 1100500 -10.718205 -10.718205 0.05883863 0.061349274 0.048022376 0.067144241 -10.718205 0 1100600 -10.718205 -10.718205 0.0051702001 -0.0061818293 0.0089151053 0.012777324 -10.718205 0 1100700 -10.718205 -10.718205 0.0014105655 -0.0034454508 0.0037388229 0.0039383244 -10.718205 0 1100800 -10.718205 -10.718205 0.00036871687 0.00013119436 0.00045091553 0.00052404073 -10.718205 0 1100900 -10.718205 -10.718205 0.00041285908 -9.7776584e-05 0.00022362025 0.0011127336 -10.718205 0 1101000 -10.718205 -10.718205 -0.00012252152 -9.5652456e-05 -0.00010562029 -0.00016629183 -10.718205 0 1101100 -10.718205 -10.718205 6.2221212e-05 9.0498076e-05 6.3451817e-05 3.2713744e-05 -10.718205 0 1101200 -10.718205 -10.718205 -9.9056417e-06 -1.8133077e-05 -2.5552097e-05 1.3968249e-05 -10.718205 0 1101256 -10.718205 -10.718205 -8.3261887e-08 -1.3556839e-08 1.6370065e-08 -2.5259889e-07 -10.718205 0 Loop time of 6.5923 on 1 procs for 1107 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7181958034 -10.7182046972 -10.7182046972 Force two-norm initial, final = 0.0109935 1.23881e-09 Force max component initial, final = 0.0104252 6.6459e-10 Final line search alpha, max atom move = 0.5 3.32295e-10 Iterations, force evaluations = 1107 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5319 | 5.5319 | 5.5319 | 0.0 | 83.92 Neigh | 0.018441 | 0.018441 | 0.018441 | 0.0 | 0.28 Comm | 0.20219 | 0.20219 | 0.20219 | 0.0 | 3.07 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.01 Modify | 0.022563 | 0.022563 | 0.022563 | 0.0 | 0.34 Other | | 0.8168 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101256 -10.718468 -10.718468 -0.39718035 0.2209879 -0.2199931 -1.1925359 -10.718468 0 1101300 -10.71847 -10.71847 -0.017064899 -0.030514071 -0.040696793 0.020016168 -10.71847 0 1101400 -10.71847 -10.71847 -0.0014720584 -0.0018046513 -0.0031708781 0.00055935431 -10.71847 0 1101500 -10.71847 -10.71847 -0.00074691263 -0.00035508669 -0.0018530821 -3.256909e-05 -10.71847 0 1101600 -10.71847 -10.71847 -2.3383537e-06 -1.843939e-06 -3.5143603e-06 -1.6567617e-06 -10.71847 0 1101616 -10.71847 -10.71847 1.2952442e-08 6.5002374e-07 -2.0266788e-06 1.4155124e-06 -10.71847 0 Loop time of 2.15529 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7184682819 -10.7184698679 -10.7184698679 Force two-norm initial, final = 0.00338623 1.02011e-08 Force max component initial, final = 0.00313776 5.33245e-09 Final line search alpha, max atom move = 0.5 2.66622e-09 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8501 | 1.8501 | 1.8501 | 0.0 | 85.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090051 | 0.090051 | 0.090051 | 0.0 | 4.18 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.03 Other | | 0.2143 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101616 -10.719708 -10.719708 -1.8884303 1.3309553 -1.1370656 -5.8591805 -10.719708 0 1101700 -10.719726 -10.719726 0.047434778 0.020019701 -0.087016253 0.20930088 -10.719726 0 1101800 -10.719726 -10.719726 0.012310287 0.026649383 0.015090852 -0.0048093741 -10.719726 0 1101900 -10.719726 -10.719726 -0.00034089049 -0.00044941254 -0.00030152886 -0.00027173008 -10.719726 0 1101986 -10.719726 -10.719726 -6.6163743e-06 -9.9086833e-05 7.3622637e-05 5.6150727e-06 -10.719726 0 Loop time of 2.22835 on 1 procs for 370 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7197077932 -10.7197263618 -10.7197263618 Force two-norm initial, final = 0.0164326 4.43821e-07 Force max component initial, final = 0.0154162 2.60683e-07 Final line search alpha, max atom move = 0.5 1.30342e-07 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9647 | 1.9647 | 1.9647 | 0.0 | 88.17 Neigh | 0.018394 | 0.018394 | 0.018394 | 0.0 | 0.83 Comm | 0.049911 | 0.049911 | 0.049911 | 0.0 | 2.24 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.03 Other | | 0.1945 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1101986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101986 -10.721902 -10.721902 -3.5107763 2.3399508 -2.4911183 -10.381161 -10.721902 0 1102000 -10.721949 -10.721949 0.3542079 0.39753642 0.23615679 0.42893049 -10.721949 0 1102100 -10.721959 -10.721959 -0.028267026 -0.0059721153 -0.079047185 0.00021822286 -10.721959 0 1102200 -10.721959 -10.721959 0.029814922 0.050481506 0.070167388 -0.03120413 -10.721959 0 1102300 -10.721959 -10.721959 0.012706232 0.023650989 -0.010409159 0.024876865 -10.721959 0 1102400 -10.721959 -10.721959 -0.0023477328 0.002641541 -0.0034385465 -0.0062461928 -10.721959 0 1102500 -10.721959 -10.721959 -3.1662797e-05 -1.5313304e-05 -1.241527e-05 -6.7259817e-05 -10.721959 0 1102600 -10.721959 -10.721959 -3.7095272e-05 -6.5940297e-05 -3.0718276e-05 -1.4627242e-05 -10.721959 0 1102608 -10.721959 -10.721959 5.3259325e-06 4.9767869e-06 1.3692717e-05 -2.6917063e-06 -10.721959 0 Loop time of 3.7205 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7219016053 -10.7219593694 -10.7219593694 Force two-norm initial, final = 0.0293489 4.75208e-08 Force max component initial, final = 0.0273119 3.60198e-08 Final line search alpha, max atom move = 0.5 1.80099e-08 Iterations, force evaluations = 622 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0733 | 3.0733 | 3.0733 | 0.0 | 82.60 Neigh | 0.0053315 | 0.0053315 | 0.0053315 | 0.0 | 0.14 Comm | 0.14481 | 0.14481 | 0.14481 | 0.0 | 3.89 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.03 Other | | 0.4957 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102608 -10.725004 -10.725004 -4.5945511 3.4868765 -2.9688333 -14.301696 -10.725004 0 1102700 -10.725115 -10.725115 -0.0037271632 -0.0048982571 -0.019094494 0.012811262 -10.725115 0 1102800 -10.725115 -10.725115 -0.00067088419 0.00090456732 0.00085807275 -0.0037752926 -10.725115 0 1102860 -10.725115 -10.725115 -7.5256877e-05 0.00021451408 -0.00035615327 -8.4131438e-05 -10.725115 0 Loop time of 1.53046 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 = -10.7250038032 -10.7251146308 -10.7251146308 Force two-norm initial, final = 0.0403296 1.52119e-06 Force max component initial, final = 0.0376207 9.36708e-07 Final line search alpha, max atom move = 1 9.36708e-07 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2303 | 1.2303 | 1.2303 | 0.0 | 80.39 Neigh | 0.0053799 | 0.0053799 | 0.0053799 | 0.0 | 0.35 Comm | 0.091042 | 0.091042 | 0.091042 | 0.0 | 5.95 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.03 Other | | 0.2031 | | | 13.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1102860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102860 -10.728911 -10.728911 -5.564523 4.74645 -3.817038 -17.622981 -10.728911 0 1102900 -10.729074 -10.729074 0.045464034 -0.052962965 0.52332342 -0.33396835 -10.729074 0 1103000 -10.729082 -10.729082 0.013043696 -0.01422066 0.052290345 0.0010614034 -10.729082 0 1103100 -10.729082 -10.729082 0.0067932259 0.034172254 -0.043114786 0.02932221 -10.729082 0 1103200 -10.729082 -10.729082 -0.0042868908 -0.0050901891 -0.0027435377 -0.0050269458 -10.729082 0 1103300 -10.729082 -10.729082 0.00041274223 0.00026454633 0.00071510216 0.0002585782 -10.729082 0 1103309 -10.729082 -10.729082 0.00011895569 0.00018487103 -0.00014077107 0.0003127671 -10.729082 0 Loop time of 2.70349 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.728911286 -10.7290820361 -10.7290820361 Force two-norm initial, final = 0.0500615 1.05302e-06 Force max component initial, final = 0.0463481 8.22606e-07 Final line search alpha, max atom move = 1 8.22606e-07 Iterations, force evaluations = 449 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.214 | 2.214 | 2.214 | 0.0 | 81.90 Neigh | 0.02788 | 0.02788 | 0.02788 | 0.0 | 1.03 Comm | 0.17552 | 0.17552 | 0.17552 | 0.0 | 6.49 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.03 Other | | 0.285 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103309 -10.733455 -10.733455 -6.331927 5.6691261 -4.652369 -20.012538 -10.733455 0 1103400 -10.733678 -10.733678 -0.39268033 -0.24776837 0.43874623 -1.3690189 -10.733678 0 1103500 -10.733679 -10.733679 0.04816984 0.063306549 0.036944788 0.044258181 -10.733679 0 1103600 -10.733679 -10.733679 -0.03573579 -0.11362847 -0.036777656 0.043198753 -10.733679 0 1103700 -10.733679 -10.733679 -0.011298817 0.0077920858 -0.04664908 0.0049605418 -10.733679 0 1103800 -10.733679 -10.733679 0.0019543917 -0.0016503263 0.0038709433 0.0036425583 -10.733679 0 1103900 -10.733679 -10.733679 0.0010567603 0.0018100749 0.00097449625 0.00038570963 -10.733679 0 1104000 -10.733679 -10.733679 -0.00020998863 0.00013321305 0.00051687505 -0.001280054 -10.733679 0 1104013 -10.733679 -10.733679 2.853487e-06 -1.3350492e-05 2.2183627e-05 -2.7267358e-07 -10.733679 0 Loop time of 4.25236 on 1 procs for 704 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7334551201 -10.7336787599 -10.7336787599 Force two-norm initial, final = 0.0572139 2.76255e-07 Force max component initial, final = 0.0526199 6.10325e-08 Final line search alpha, max atom move = 0.5 3.05162e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7045 | 3.7045 | 3.7045 | 0.0 | 87.12 Neigh | 0.052454 | 0.052454 | 0.052454 | 0.0 | 1.23 Comm | 0.066621 | 0.066621 | 0.066621 | 0.0 | 1.57 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0014162 | 0.0014162 | 0.0014162 | 0.0 | 0.03 Other | | 0.4272 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 1104013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104013 -10.738318 -10.738318 -6.8128421 6.121784 -5.5390915 -21.021219 -10.738318 0 1104100 -10.738563 -10.738563 -0.069690337 -0.37809732 0.03326547 0.13576083 -10.738563 0 1104200 -10.738569 -10.738569 0.018709575 0.024077161 0.046216812 -0.014165249 -10.738569 0 1104300 -10.738569 -10.738569 -0.0092986001 -0.0027526428 0.0058193626 -0.03096252 -10.738569 0 1104400 -10.738569 -10.738569 0.0027418321 0.001409679 0.0025721746 0.0042436429 -10.738569 0 1104500 -10.738569 -10.738569 -0.0016683286 -5.2993287e-06 0.00081212697 -0.0058118134 -10.738569 0 1104600 -10.738569 -10.738569 -0.001568319 -0.001773338 -0.0021063256 -0.00082529343 -10.738569 0 1104700 -10.738569 -10.738569 1.4506943e-05 -5.400522e-05 -4.2071851e-05 0.0001395979 -10.738569 0 1104800 -10.738569 -10.738569 -2.205557e-05 1.6217839e-06 -9.0379481e-05 2.2590988e-05 -10.738569 0 1104900 -10.738569 -10.738569 -5.305561e-07 -4.7245068e-07 -1.3039453e-07 -9.888231e-07 -10.738569 0 1104966 -10.738569 -10.738569 -2.1358079e-08 -7.7736466e-08 4.3654029e-09 9.2968281e-09 -10.738569 0 Loop time of 5.70261 on 1 procs for 953 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7383180194 -10.7385688812 -10.7385688812 Force two-norm initial, final = 0.0606076 2.72713e-10 Force max component initial, final = 0.0552572 2.0425e-10 Final line search alpha, max atom move = 1 2.0425e-10 Iterations, force evaluations = 953 1903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8672 | 4.8672 | 4.8672 | 0.0 | 85.35 Neigh | 0.0065327 | 0.0065327 | 0.0065327 | 0.0 | 0.11 Comm | 0.1158 | 0.1158 | 0.1158 | 0.0 | 2.03 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.01 Modify | 0.022244 | 0.022244 | 0.022244 | 0.0 | 0.39 Other | | 0.6905 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1104966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104966 -10.743027 -10.743027 -6.1248363 7.3460781 -5.9936383 -19.726949 -10.743027 0 1105000 -10.743227 -10.743227 1.757506 0.88776043 1.6809505 2.7038072 -10.743227 0 1105100 -10.743244 -10.743244 0.36039514 0.83713193 0.38116701 -0.13711351 -10.743244 0 1105200 -10.743248 -10.743248 0.067865277 0.1762952 -0.19511398 0.22241461 -10.743248 0 1105300 -10.743249 -10.743249 0.2066405 0.18667258 0.30132003 0.1319289 -10.743249 0 1105400 -10.74325 -10.74325 0.0022952458 -0.0081427421 0.01097037 0.0040581094 -10.74325 0 1105500 -10.74325 -10.74325 0.0029238666 0.012727345 -0.016751423 0.012795678 -10.74325 0 1105600 -10.74325 -10.74325 0.001739422 -0.00089294419 -0.0056853806 0.011796591 -10.74325 0 1105700 -10.74325 -10.74325 -4.8571531e-05 -1.3945651e-05 0.000197539 -0.00032930794 -10.74325 0 1105800 -10.74325 -10.74325 0.00017072776 0.00013335926 -8.6276912e-05 0.00046510094 -10.74325 0 1105900 -10.74325 -10.74325 -1.3702432e-06 -1.0542327e-06 -1.2605124e-06 -1.7959847e-06 -10.74325 0 1106000 -10.74325 -10.74325 1.1933711e-08 7.6402817e-09 2.5768814e-08 2.3920364e-09 -10.74325 0 1106007 -10.74325 -10.74325 3.2381838e-09 3.57613e-09 2.3311746e-09 3.8072468e-09 -10.74325 0 Loop time of 6.27042 on 1 procs for 1041 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7430266883 -10.7432504046 -10.7432504046 Force two-norm initial, final = 0.0586682 1.89247e-11 Force max component initial, final = 0.0518403 1.00059e-11 Final line search alpha, max atom move = 1 1.00059e-11 Iterations, force evaluations = 1041 2081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6301 | 5.6301 | 5.6301 | 0.0 | 89.79 Neigh | 0.030973 | 0.030973 | 0.030973 | 0.0 | 0.49 Comm | 0.07856 | 0.07856 | 0.07856 | 0.0 | 1.25 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.01 Modify | 0.0020256 | 0.0020256 | 0.0020256 | 0.0 | 0.03 Other | | 0.5284 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 1106007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106007 -10.746876 -10.746876 -5.0377363 7.0509008 -6.2653359 -15.898774 -10.746876 0 1106100 -10.747023 -10.747023 0.24220218 0.053864003 0.56160373 0.1111388 -10.747023 0 1106200 -10.747024 -10.747024 0.0003754203 0.077626732 -0.0047727065 -0.071727764 -10.747024 0 1106300 -10.747025 -10.747025 -0.0098300842 0.039258922 -0.023484095 -0.045265079 -10.747025 0 1106400 -10.747025 -10.747025 -0.012862566 -0.02671081 -0.019038208 0.007161319 -10.747025 0 1106500 -10.747025 -10.747025 0.006899421 0.0053609464 0.0015330578 0.013804259 -10.747025 0 1106600 -10.747025 -10.747025 0.0010267123 0.0018078307 0.0035990849 -0.0023267788 -10.747025 0 1106700 -10.747025 -10.747025 -0.00021770397 -0.00015746744 -0.00020955929 -0.00028608519 -10.747025 0 1106713 -10.747025 -10.747025 -2.0776302e-08 -1.132203e-06 1.358626e-06 -2.8875185e-07 -10.747025 0 Loop time of 4.24512 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7468764407 -10.7470246564 -10.7470246564 Force two-norm initial, final = 0.0494776 7.63869e-08 Force max component initial, final = 0.04177 1.87125e-08 Final line search alpha, max atom move = 0.5 9.35623e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8245 | 3.8245 | 3.8245 | 0.0 | 90.09 Neigh | 0.042916 | 0.042916 | 0.042916 | 0.0 | 1.01 Comm | 0.082899 | 0.082899 | 0.082899 | 0.0 | 1.95 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0013499 | 0.0013499 | 0.0013499 | 0.0 | 0.03 Other | | 0.2932 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1106713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106713 -10.749041 -10.749041 -2.7070443 6.778662 -6.0931005 -8.8066944 -10.749041 0 1106800 -10.74909 -10.74909 0.72869666 0.65470771 0.5880533 0.94332896 -10.74909 0 1106900 -10.749091 -10.749091 -0.019846216 -0.020868278 -0.14231088 0.10364051 -10.749091 0 1107000 -10.749091 -10.749091 -0.03651697 -0.029218816 -0.048260924 -0.032071171 -10.749091 0 1107100 -10.749091 -10.749091 -0.039915311 -0.051518795 -0.026020157 -0.042206982 -10.749091 0 1107200 -10.749091 -10.749091 -0.0098854009 -0.0025383011 -0.017065522 -0.01005238 -10.749091 0 1107300 -10.749091 -10.749091 -0.0045262917 -0.013803346 0.0028235245 -0.0025990536 -10.749091 0 1107400 -10.749091 -10.749091 -0.0001919578 0.00067230678 -0.00019839411 -0.0010497861 -10.749091 0 1107500 -10.749091 -10.749091 0.00013426784 0.00022272249 0.00023847778 -5.8396739e-05 -10.749091 0 1107600 -10.749091 -10.749091 -7.1881167e-06 -2.2248784e-06 -4.0790227e-06 -1.5260449e-05 -10.749091 0 1107700 -10.749091 -10.749091 -3.8488079e-09 -9.292747e-09 -1.0951456e-08 8.697779e-09 -10.749091 0 1107790 -10.749091 -10.749091 -2.0890081e-11 -2.0129583e-11 1.6742265e-11 -5.9282924e-11 -10.749091 0 Loop time of 6.40871 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7490409951 -10.7490914656 -10.7490914656 Force two-norm initial, final = 0.0337351 2.22043e-13 Force max component initial, final = 0.0231329 1.55728e-13 Final line search alpha, max atom move = 1 1.55728e-13 Iterations, force evaluations = 1077 2149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3952 | 5.3952 | 5.3952 | 0.0 | 84.19 Neigh | 0.0031254 | 0.0031254 | 0.0031254 | 0.0 | 0.05 Comm | 0.24253 | 0.24253 | 0.24253 | 0.0 | 3.78 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.01 Modify | 0.0021122 | 0.0021122 | 0.0021122 | 0.0 | 0.03 Other | | 0.7654 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107790 -10.748785 -10.748785 0.54576538 5.8472891 -5.4159571 1.2059642 -10.748785 0 1107800 -10.748792 -10.748792 -0.29803116 -0.36955477 -0.28465375 -0.23988495 -10.748792 0 1107900 -10.748793 -10.748793 -0.01904915 -0.1318177 -0.028822921 0.10349317 -10.748793 0 1108000 -10.748793 -10.748793 -0.00063317792 -0.0004082968 -0.0018437779 0.0003525409 -10.748793 0 1108100 -10.748793 -10.748793 -0.0010065357 -0.0012254668 -0.00098498461 -0.00080915577 -10.748793 0 1108200 -10.748793 -10.748793 -0.00096349273 -0.00093716385 -0.0013145961 -0.00063871824 -10.748793 0 1108290 -10.748793 -10.748793 -0.00057639423 -0.00066000444 -0.00046746835 -0.0006017099 -10.748793 0 Loop time of 2.96261 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 = -10.7487851804 -10.7487934041 -10.7487934041 Force two-norm initial, final = 0.0212672 2.65075e-06 Force max component initial, final = 0.0153577 1.73327e-06 Final line search alpha, max atom move = 1 1.73327e-06 Iterations, force evaluations = 500 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6739 | 2.6739 | 2.6739 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05826 | 0.05826 | 0.05826 | 0.0 | 1.97 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.03 Other | | 0.2293 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108290 -10.745779 -10.745779 4.2874177 4.2790167 -4.2926975 12.875934 -10.745779 0 1108300 -10.745853 -10.745853 2.0678992 3.7472444 2.6296479 -0.17319479 -10.745853 0 1108400 -10.745872 -10.745872 0.21183086 0.3051047 0.10494647 0.22544141 -10.745872 0 1108500 -10.745873 -10.745873 0.013514952 0.042691757 0.0029408809 -0.0050877826 -10.745873 0 1108600 -10.745873 -10.745873 -0.00019520802 0.0019367873 -0.0035154583 0.00099304699 -10.745873 0 1108655 -10.745873 -10.745873 5.8306219e-07 2.4540585e-06 8.2247336e-08 -7.8711927e-07 -10.745873 0 Loop time of 2.19147 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7457793039 -10.7458726789 -10.7458726789 Force two-norm initial, final = 0.0382061 1.9519e-07 Force max component initial, final = 0.0338189 4.29957e-08 Final line search alpha, max atom move = 0.5 2.14978e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.933 | 1.933 | 1.933 | 0.0 | 88.21 Neigh | 0.046033 | 0.046033 | 0.046033 | 0.0 | 2.10 Comm | 0.050012 | 0.050012 | 0.050012 | 0.0 | 2.28 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.03 Other | | 0.1615 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1108655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108655 -10.740309 -10.740309 7.8333339 2.307027 -2.9354142 24.128389 -10.740309 0 1108700 -10.740597 -10.740597 -1.0842396 -1.7420958 1.8399187 -3.3505415 -10.740597 0 1108800 -10.740608 -10.740608 0.030473943 0.027391897 0.03847374 0.02555619 -10.740608 0 1108900 -10.740608 -10.740608 -0.0049285727 -0.0099272587 -0.0082700842 0.0034116248 -10.740608 0 1109000 -10.740608 -10.740608 -4.7417463e-05 -0.00052660819 -0.00028811766 0.00067247346 -10.740608 0 1109100 -10.740608 -10.740608 -0.0019703059 -0.004630155 -0.00019829141 -0.0010824714 -10.740608 0 1109200 -10.740608 -10.740608 -0.00010501555 0.00073308875 -0.0013937009 0.00034556551 -10.740608 0 1109262 -10.740608 -10.740608 -5.0851596e-05 -8.1903921e-05 -2.4910702e-05 -4.5740166e-05 -10.740608 0 Loop time of 3.62725 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 = -10.7403087615 -10.7406082473 -10.7406082473 Force two-norm initial, final = 0.0657319 2.74923e-07 Force max component initial, final = 0.0633833 2.15225e-07 Final line search alpha, max atom move = 1 2.15225e-07 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2222 | 3.2222 | 3.2222 | 0.0 | 88.83 Neigh | 0.026768 | 0.026768 | 0.026768 | 0.0 | 0.74 Comm | 0.1769 | 0.1769 | 0.1769 | 0.0 | 4.88 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.03 Other | | 0.2001 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 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 : 1109262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109262 -10.73316 -10.73316 10.539364 0.30469957 -1.6238045 32.937196 -10.73316 0 1109300 -10.733669 -10.733669 1.3555099 1.0300091 5.3013576 -2.2648371 -10.733669 0 1109400 -10.733693 -10.733693 -0.073781087 0.019184156 -0.20804772 -0.032479696 -10.733693 0 1109500 -10.733693 -10.733693 -0.0095465489 -0.020469966 -0.0037691858 -0.0044004947 -10.733693 0 1109600 -10.733694 -10.733694 0.0036116851 0.0097814831 0.00030164381 0.00075192842 -10.733694 0 1109700 -10.733694 -10.733694 -0.00021946872 -0.00083185956 0.0011953441 -0.0010218907 -10.733694 0 1109800 -10.733694 -10.733694 -0.00073859718 -0.00077356492 -0.00096162621 -0.0004806004 -10.733694 0 1109896 -10.733694 -10.733694 -2.9952232e-06 -4.8034041e-07 -1.9085487e-05 1.0580158e-05 -10.733694 0 Loop time of 3.81603 on 1 procs for 634 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.733159531 -10.7336935062 -10.7336935062 Force two-norm initial, final = 0.0887944 6.49557e-08 Force max component initial, final = 0.0865475 5.01689e-08 Final line search alpha, max atom move = 1 5.01689e-08 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1505 | 3.1505 | 3.1505 | 0.0 | 82.56 Neigh | 0.066606 | 0.066606 | 0.066606 | 0.0 | 1.75 Comm | 0.1579 | 0.1579 | 0.1579 | 0.0 | 4.14 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.03 Other | | 0.4396 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1109896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109896 -10.725258 -10.725258 12.08815 -1.3768298 -0.56506797 38.206348 -10.725258 0 1109900 -10.725409 -10.725409 -27.146052 -42.88674 -48.264684 9.7132691 -10.725409 0 1110000 -10.725951 -10.725951 -0.39424207 -0.72481802 0.23735787 -0.69526606 -10.725951 0 1110100 -10.725955 -10.725955 0.10841734 0.071546059 0.1793305 0.074375464 -10.725955 0 1110200 -10.725955 -10.725955 -0.0032634763 0.016936284 -0.03125707 0.004530357 -10.725955 0 1110300 -10.725955 -10.725955 -0.0060681998 0.016598336 -0.021988999 -0.012813936 -10.725955 0 1110400 -10.725955 -10.725955 -0.00043807562 0.00035688736 -0.0019464002 0.00027528595 -10.725955 0 1110500 -10.725955 -10.725955 -9.6781017e-05 -0.00011507792 -0.00025058816 7.5323023e-05 -10.725955 0 1110557 -10.725955 -10.725955 1.1561919e-05 1.005816e-05 4.6014696e-05 -2.1387098e-05 -10.725955 0 Loop time of 4.0244 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 = -10.7252583565 -10.7259552311 -10.7259552311 Force two-norm initial, final = 0.102924 1.3708e-07 Force max component initial, final = 0.100432 1.21007e-07 Final line search alpha, max atom move = 1 1.21007e-07 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4637 | 3.4637 | 3.4637 | 0.0 | 86.07 Neigh | 0.054689 | 0.054689 | 0.054689 | 0.0 | 1.36 Comm | 0.13484 | 0.13484 | 0.13484 | 0.0 | 3.35 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.017703 | 0.017703 | 0.017703 | 0.0 | 0.44 Other | | 0.3532 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1110557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110557 -10.717368 -10.717368 12.522832 -2.5459164 0.16623325 39.948179 -10.717368 0 1110600 -10.718075 -10.718075 3.1238169 3.6595123 2.8398893 2.8720491 -10.718075 0 1110700 -10.718114 -10.718114 -0.14881943 -0.07339031 -0.23337755 -0.13969043 -10.718114 0 1110800 -10.718114 -10.718114 -0.068368353 -0.034865063 -0.1045806 -0.065659393 -10.718114 0 1110900 -10.718114 -10.718114 -0.027500701 0.022925381 -0.11285688 0.0074293967 -10.718114 0 1111000 -10.718114 -10.718114 -0.011337464 0.0020447163 0.0057910953 -0.041848203 -10.718114 0 1111100 -10.718114 -10.718114 -0.0050558319 -0.012193911 -0.014424501 0.011450916 -10.718114 0 1111200 -10.718114 -10.718114 0.0056818234 0.0065584407 0.007368095 0.0031189345 -10.718114 0 1111300 -10.718114 -10.718114 -0.0014522693 -0.0041423625 -0.0005806488 0.00036620355 -10.718114 0 1111391 -10.718114 -10.718114 0.00023881817 0.00019721925 0.00056389612 -4.4660878e-05 -10.718114 0 Loop time of 5.06627 on 1 procs for 834 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.717367547 -10.7181144655 -10.7181144655 Force two-norm initial, final = 0.107726 2.20403e-06 Force max component initial, final = 0.105059 1.48362e-06 Final line search alpha, max atom move = 1 1.48362e-06 Iterations, force evaluations = 834 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3629 | 4.3629 | 4.3629 | 0.0 | 86.12 Neigh | 0.095034 | 0.095034 | 0.095034 | 0.0 | 1.88 Comm | 0.28007 | 0.28007 | 0.28007 | 0.0 | 5.53 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.03 Other | | 0.3264 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 1111391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111391 -10.709987 -10.709987 11.887944 -3.5190525 0.42152921 38.761355 -10.709987 0 1111400 -10.710523 -10.710523 0.91443347 -18.7221 7.4501644 14.015236 -10.710523 0 1111500 -10.710678 -10.710678 -0.26970289 -0.1143709 -0.485929 -0.20880875 -10.710678 0 1111600 -10.710683 -10.710683 0.032938233 -0.17703424 0.32427519 -0.048426259 -10.710683 0 1111700 -10.710684 -10.710684 -0.013616361 0.14205316 -0.084623903 -0.098278343 -10.710684 0 1111800 -10.710684 -10.710684 0.081568447 0.033298636 0.12933951 0.082067194 -10.710684 0 1111900 -10.710684 -10.710684 -0.0055916179 -0.036393642 0.011657729 0.0079610601 -10.710684 0 1112000 -10.710684 -10.710684 -0.023048634 -0.020933992 -0.021486463 -0.026725446 -10.710684 0 1112100 -10.710684 -10.710684 -0.00016545137 -0.0038977968 0.0036077051 -0.00020626238 -10.710684 0 1112200 -10.710684 -10.710684 -0.0029140034 -0.0012921041 -0.0020234476 -0.0054264586 -10.710684 0 1112300 -10.710684 -10.710684 -0.00052745244 -0.0023904806 -0.0016691784 0.0024773017 -10.710684 0 1112400 -10.710684 -10.710684 0.0013002957 0.0011348086 0.00080146117 0.0019646172 -10.710684 0 1112467 -10.710684 -10.710684 -5.5680716e-06 -1.1865004e-05 -5.8654961e-07 -4.2526615e-06 -10.710684 0 Loop time of 6.46884 on 1 procs for 1076 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7099867798 -10.7106841957 -10.7106841957 Force two-norm initial, final = 0.104723 4.37806e-07 Force max component initial, final = 0.101988 9.66987e-08 Final line search alpha, max atom move = 0.5 4.83494e-08 Iterations, force evaluations = 1076 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2085 | 5.2085 | 5.2085 | 0.0 | 80.52 Neigh | 0.093653 | 0.093653 | 0.093653 | 0.0 | 1.45 Comm | 0.32103 | 0.32103 | 0.32103 | 0.0 | 4.96 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.01 Modify | 0.042945 | 0.042945 | 0.042945 | 0.0 | 0.66 Other | | 0.8023 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 30 Dangerous builds = 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 : 1112467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112467 -10.713015 -10.713015 -3.3623231 -0.51195441 1.5222621 -11.097277 -10.713015 0 1112500 -10.71308 -10.71308 -0.13495512 -0.10858039 -0.24824225 -0.04804273 -10.71308 0 1112600 -10.713084 -10.713084 -0.0058871528 -0.0035510009 -0.0022587025 -0.011851755 -10.713084 0 1112700 -10.713084 -10.713084 0.0040291344 0.0086505624 0.0074123348 -0.0039754939 -10.713084 0 1112800 -10.713084 -10.713084 -0.0002846622 0.00060469728 -0.00048060953 -0.00097807435 -10.713084 0 1112900 -10.713084 -10.713084 2.049991e-05 -0.0015040067 0.0018777972 -0.00031229081 -10.713084 0 1113000 -10.713084 -10.713084 1.8496659e-05 6.5492392e-05 6.8803899e-05 -7.8806314e-05 -10.713084 0 1113008 -10.713084 -10.713084 0.00019798509 0.00019945718 0.00017635726 0.00021814085 -10.713084 0 Loop time of 3.25229 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 = -10.71301512 -10.7130837014 -10.7130837014 Force two-norm initial, final = 0.0301968 9.17527e-07 Force max component initial, final = 0.0292137 5.74267e-07 Final line search alpha, max atom move = 1 5.74267e-07 Iterations, force evaluations = 541 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8331 | 2.8331 | 2.8331 | 0.0 | 87.11 Neigh | 0.005312 | 0.005312 | 0.005312 | 0.0 | 0.16 Comm | 0.15402 | 0.15402 | 0.15402 | 0.0 | 4.74 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.021453 | 0.021453 | 0.021453 | 0.0 | 0.66 Other | | 0.2382 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 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 : 1113008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113008 -10.70589 -10.70589 10.745014 -4.0646525 1.0044276 35.295266 -10.70589 0 1113100 -10.706462 -10.706462 0.62921252 -0.12757073 2.332272 -0.3170637 -10.706462 0 1113200 -10.706464 -10.706464 -0.025434939 0.018028421 -0.0093787442 -0.084954492 -10.706464 0 1113300 -10.706464 -10.706464 0.0021026225 0.0023935981 0.0029091464 0.001005123 -10.706464 0 1113400 -10.706464 -10.706464 -0.00012748318 -0.0006556498 0.0010079225 -0.00073472225 -10.706464 0 1113491 -10.706464 -10.706464 0.0012603156 0.0017068608 0.00073833941 0.0013357467 -10.706464 0 Loop time of 2.95944 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 = -10.7058895583 -10.7064637205 -10.7064637205 Force two-norm initial, final = 0.0955806 6.09075e-06 Force max component initial, final = 0.0928998 4.4952e-06 Final line search alpha, max atom move = 1 4.4952e-06 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6017 | 2.6017 | 2.6017 | 0.0 | 87.91 Neigh | 0.053701 | 0.053701 | 0.053701 | 0.0 | 1.81 Comm | 0.058972 | 0.058972 | 0.058972 | 0.0 | 1.99 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.00 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.03 Other | | 0.244 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113491 -10.700251 -10.700251 9.1564443 -3.9045461 0.7392723 30.634607 -10.700251 0 1113500 -10.700591 -10.700591 -1.5782366 -17.54666 8.3653558 4.4465944 -10.700591 0 1113600 -10.700698 -10.700698 -0.19538697 -0.3638023 -0.13102421 -0.091334384 -10.700698 0 1113700 -10.700698 -10.700698 -0.0053019124 -0.031962937 0.04247123 -0.02641403 -10.700698 0 1113800 -10.700698 -10.700698 0.012378009 -0.023301166 0.046386024 0.014049169 -10.700698 0 1113900 -10.700698 -10.700698 0.00077693404 0.0039050016 -0.0043435979 0.0027693985 -10.700698 0 1113935 -10.700698 -10.700698 0.00056145342 -0.0006795023 0.0012141943 0.0011496683 -10.700698 0 Loop time of 2.72361 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 = -10.7002514966 -10.7006984537 -10.7006984537 Force two-norm initial, final = 0.0831249 5.09981e-06 Force max component initial, final = 0.0806707 3.19854e-06 Final line search alpha, max atom move = 1 3.19854e-06 Iterations, force evaluations = 444 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2127 | 2.2127 | 2.2127 | 0.0 | 81.24 Neigh | 0.086087 | 0.086087 | 0.086087 | 0.0 | 3.16 Comm | 0.094426 | 0.094426 | 0.094426 | 0.0 | 3.47 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.03 Other | | 0.3294 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 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 : 1113935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113935 -10.69553 -10.69553 7.9055275 -3.3696783 0.98478089 26.10148 -10.69553 0 1114000 -10.695848 -10.695848 0.032609901 0.2026415 -0.025879993 -0.0789318 -10.695848 0 1114100 -10.695856 -10.695856 -0.021367244 -0.055964499 -0.059063382 0.050926149 -10.695856 0 1114200 -10.695856 -10.695856 0.061923906 0.083690106 0.075211889 0.026869722 -10.695856 0 1114300 -10.695856 -10.695856 0.035229954 0.039091237 0.013881158 0.052717465 -10.695856 0 1114388 -10.695856 -10.695856 0.00018222385 0.00066054675 -9.9953518e-05 -1.3921698e-05 -10.695856 0 Loop time of 2.75631 on 1 procs for 453 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6955295635 -10.6958564883 -10.6958564883 Force two-norm initial, final = 0.0708703 2.87022e-06 Force max component initial, final = 0.0687624 1.74091e-06 Final line search alpha, max atom move = 1 1.74091e-06 Iterations, force evaluations = 453 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4048 | 2.4048 | 2.4048 | 0.0 | 87.25 Neigh | 0.051472 | 0.051472 | 0.051472 | 0.0 | 1.87 Comm | 0.057866 | 0.057866 | 0.057866 | 0.0 | 2.10 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.03 Other | | 0.2412 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 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 : 1114388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114388 -10.691759 -10.691759 6.4396693 -2.6971974 0.91903762 21.097168 -10.691759 0 1114400 -10.69193 -10.69193 -0.36083415 -0.20675029 -0.85259703 -0.023155122 -10.69193 0 1114500 -10.691976 -10.691976 0.23776222 0.048877429 0.061944053 0.60246516 -10.691976 0 1114600 -10.691976 -10.691976 -0.012995117 0.0096977675 0.00046964031 -0.049152759 -10.691976 0 1114700 -10.691976 -10.691976 -0.0083762663 -0.001746737 -0.024933527 0.0015514655 -10.691976 0 1114800 -10.691976 -10.691976 -0.0026063825 -0.0057879156 7.270529e-05 -0.0021039372 -10.691976 0 1114900 -10.691976 -10.691976 -0.0011337187 0.00083347045 -0.0017516056 -0.0024830209 -10.691976 0 1115000 -10.691976 -10.691976 -3.7120278e-06 -1.4833294e-07 -7.4395578e-06 -3.5481927e-06 -10.691976 0 1115099 -10.691976 -10.691976 4.8937717e-09 -6.4216099e-07 -3.1206108e-07 9.6890338e-07 -10.691976 0 Loop time of 4.2594 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6917587702 -10.691976237 -10.691976237 Force two-norm initial, final = 0.0572969 3.72913e-09 Force max component initial, final = 0.0555998 2.55347e-09 Final line search alpha, max atom move = 0.5 1.27674e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6841 | 3.6841 | 3.6841 | 0.0 | 86.49 Neigh | 0.0064411 | 0.0064411 | 0.0064411 | 0.0 | 0.15 Comm | 0.16839 | 0.16839 | 0.16839 | 0.0 | 3.95 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0013807 | 0.0013807 | 0.0013807 | 0.0 | 0.03 Other | | 0.3988 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 1115099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115099 -10.688929 -10.688929 5.0412125 -1.9140234 0.72770264 16.309958 -10.688929 0 1115100 -10.688935 -10.688935 -3.0391755 -4.0297084 -3.2090788 -1.8787393 -10.688935 0 1115200 -10.689057 -10.689057 0.09388399 0.18208199 0.018707156 0.080862823 -10.689057 0 1115300 -10.689058 -10.689058 0.0029681094 -0.025915548 -0.017098868 0.051918744 -10.689058 0 1115400 -10.689058 -10.689058 0.01918096 0.011393256 0.014648564 0.03150106 -10.689058 0 1115500 -10.689058 -10.689058 0.00093813348 0.00052162762 0.00052722104 0.0017655518 -10.689058 0 1115600 -10.689058 -10.689058 0.0004775039 6.1089368e-05 2.5356596e-05 0.0013460657 -10.689058 0 1115700 -10.689058 -10.689058 0.00010419485 0.00016007485 0.0002143808 -6.1871101e-05 -10.689058 0 1115774 -10.689058 -10.689058 0.0001000086 1.0821682e-05 0.00026507506 2.4129051e-05 -10.689058 0 Loop time of 4.05613 on 1 procs for 675 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.688929031 -10.689058257 -10.689058257 Force two-norm initial, final = 0.0442287 7.13847e-07 Force max component initial, final = 0.0429971 6.98954e-07 Final line search alpha, max atom move = 1 6.98954e-07 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5154 | 3.5154 | 3.5154 | 0.0 | 86.67 Neigh | 0.046268 | 0.046268 | 0.046268 | 0.0 | 1.14 Comm | 0.1263 | 0.1263 | 0.1263 | 0.0 | 3.11 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0013139 | 0.0013139 | 0.0013139 | 0.0 | 0.03 Other | | 0.3666 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 1115774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115774 -10.686988 -10.686988 3.1949985 -1.8590325 0.36404588 11.079982 -10.686988 0 1115800 -10.687044 -10.687044 0.066703787 -0.1666224 0.20929217 0.15744158 -10.687044 0 1115900 -10.687049 -10.687049 0.031850693 0.086599386 0.013060839 -0.0041081472 -10.687049 0 1116000 -10.687049 -10.687049 0.0012471189 0.048429336 -0.038578859 -0.0061091207 -10.687049 0 1116100 -10.687049 -10.687049 -0.0063397044 -0.0072913444 -0.0194675 0.0077397311 -10.687049 0 1116200 -10.687049 -10.687049 0.004538357 0.0030470109 0.0012583968 0.0093096634 -10.687049 0 1116300 -10.687049 -10.687049 7.9446026e-05 3.3246066e-05 7.85551e-05 0.00012653691 -10.687049 0 1116301 -10.687049 -10.687049 5.2597294e-05 0.00011203536 0.000204935 -0.00015917847 -10.687049 0 Loop time of 3.15397 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6869876572 -10.6870491686 -10.6870491686 Force two-norm initial, final = 0.0302417 7.46962e-07 Force max component initial, final = 0.0292167 5.40471e-07 Final line search alpha, max atom move = 1 5.40471e-07 Iterations, force evaluations = 527 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6373 | 2.6373 | 2.6373 | 0.0 | 83.62 Neigh | 0.019557 | 0.019557 | 0.019557 | 0.0 | 0.62 Comm | 0.15345 | 0.15345 | 0.15345 | 0.0 | 4.87 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.03 Other | | 0.3425 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116301 -10.685917 -10.685917 1.7740061 -1.0391837 0.21164639 6.1495558 -10.685917 0 1116400 -10.685936 -10.685936 0.0063894941 0.0070932666 -0.0079404767 0.020015692 -10.685936 0 1116500 -10.685937 -10.685937 -0.0020078272 0.003373726 0.0040980958 -0.013495303 -10.685937 0 1116600 -10.685937 -10.685937 -0.0016874811 -0.0017567957 -0.001519461 -0.0017861867 -10.685937 0 1116700 -10.685937 -10.685937 -2.8266289e-06 7.9162644e-06 2.5577102e-05 -4.1973253e-05 -10.685937 0 1116716 -10.685937 -10.685937 -2.8916757e-06 -6.1067315e-05 4.5178214e-05 7.2140736e-06 -10.685937 0 Loop time of 2.47155 on 1 procs for 415 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6859169735 -10.6859365547 -10.6859365547 Force two-norm initial, final = 0.0167984 5.31203e-07 Force max component initial, final = 0.0162184 1.61072e-07 Final line search alpha, max atom move = 0.5 8.0536e-08 Iterations, force evaluations = 415 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2083 | 2.2083 | 2.2083 | 0.0 | 89.35 Neigh | 0.023654 | 0.023654 | 0.023654 | 0.0 | 0.96 Comm | 0.05562 | 0.05562 | 0.05562 | 0.0 | 2.25 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.03 Other | | 0.183 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 1116716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116716 -10.685699 -10.685699 0.59885148 -0.14748547 0.23551033 1.7085296 -10.685699 0 1116800 -10.685701 -10.685701 -0.029442763 0.017564923 -0.10884557 0.0029523539 -10.685701 0 1116900 -10.685701 -10.685701 -0.0019017538 -0.00073755743 -0.0061492828 0.0011815789 -10.685701 0 1117000 -10.685701 -10.685701 -3.5819634e-05 9.3852973e-05 -0.0001497442 -5.1567679e-05 -10.685701 0 1117005 -10.685701 -10.685701 0.0002405237 0.00025415621 0.00012615838 0.0003412565 -10.685701 0 Loop time of 1.71761 on 1 procs for 289 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6856989681 -10.6857008339 -10.6857008339 Force two-norm initial, final = 0.0046783 1.24555e-06 Force max component initial, final = 0.00450638 9.00093e-07 Final line search alpha, max atom move = 1 9.00093e-07 Iterations, force evaluations = 289 577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4676 | 1.4676 | 1.4676 | 0.0 | 85.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071301 | 0.071301 | 0.071301 | 0.0 | 4.15 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.03 Other | | 0.178 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117005 -10.686331 -10.686331 -0.84656381 0.48098231 0.047313539 -3.0679873 -10.686331 0 1117100 -10.686337 -10.686337 0.031687473 0.052040614 0.062256313 -0.019234508 -10.686337 0 1117200 -10.686337 -10.686337 -0.092448624 -0.080742893 -0.053795432 -0.14280755 -10.686337 0 1117300 -10.686337 -10.686337 0.0013672081 -0.013107463 -0.018281301 0.035490388 -10.686337 0 1117400 -10.686337 -10.686337 -0.00026726369 -0.0037052765 0.00070945036 0.0021940351 -10.686337 0 1117500 -10.686337 -10.686337 -0.0029119246 -0.0014499849 -0.0064168497 -0.0008689393 -10.686337 0 1117600 -10.686337 -10.686337 -2.0310477e-06 1.7458556e-06 -1.0116508e-05 2.277509e-06 -10.686337 0 1117652 -10.686337 -10.686337 -2.1445335e-06 7.278401e-08 -7.3928642e-06 8.864797e-07 -10.686337 0 Loop time of 3.8458 on 1 procs for 647 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6863308877 -10.6863374716 -10.6863374716 Force two-norm initial, final = 0.00841722 2.0329e-08 Force max component initial, final = 0.00809229 1.9499e-08 Final line search alpha, max atom move = 1 1.9499e-08 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.289 | 3.289 | 3.289 | 0.0 | 85.52 Neigh | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.03 Comm | 0.12497 | 0.12497 | 0.12497 | 0.0 | 3.25 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.021663 | 0.021663 | 0.021663 | 0.0 | 0.56 Other | | 0.4089 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117652 -10.68782 -10.68782 -2.3646415 1.2277649 -0.26321708 -8.0584724 -10.68782 0 1117700 -10.687853 -10.687853 -0.15379831 -0.55997556 0.46886538 -0.37028473 -10.687853 0 1117800 -10.687854 -10.687854 0.045397355 -0.0036297124 -0.028411969 0.16823375 -10.687854 0 1117900 -10.687854 -10.687854 0.036994204 0.13559096 -0.0018820591 -0.022726285 -10.687854 0 1118000 -10.687854 -10.687854 0.0013996003 -0.0047055179 0.015335109 -0.0064307902 -10.687854 0 1118100 -10.687854 -10.687854 0.00053414376 0.00059883626 0.0010721614 -6.8566362e-05 -10.687854 0 1118200 -10.687854 -10.687854 9.4612098e-05 0.0002768673 1.323309e-05 -6.2640952e-06 -10.687854 0 1118300 -10.687854 -10.687854 8.0206595e-05 0.00031687484 -0.00018529097 0.00010903592 -10.687854 0 1118345 -10.687854 -10.687854 -6.8740877e-06 2.5350523e-06 -1.2602993e-05 -1.0554322e-05 -10.687854 0 Loop time of 4.12557 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6878199776 -10.6878543881 -10.6878543881 Force two-norm initial, final = 0.0219442 6.5772e-08 Force max component initial, final = 0.0212545 3.32371e-08 Final line search alpha, max atom move = 1 3.32371e-08 Iterations, force evaluations = 693 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6052 | 3.6052 | 3.6052 | 0.0 | 87.39 Neigh | 0.0032859 | 0.0032859 | 0.0032859 | 0.0 | 0.08 Comm | 0.077839 | 0.077839 | 0.077839 | 0.0 | 1.89 Output | 0.020714 | 0.020714 | 0.020714 | 0.0 | 0.50 Modify | 0.0014024 | 0.0014024 | 0.0014024 | 0.0 | 0.03 Other | | 0.4171 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 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 : 1118345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118345 -10.69019 -10.69019 -3.9644657 1.622886 -0.52364054 -12.992643 -10.69019 0 1118400 -10.690275 -10.690275 0.19070865 0.39009219 -0.01408107 0.19611484 -10.690275 0 1118500 -10.690277 -10.690277 0.020252971 -0.099405412 0.071944046 0.08822028 -10.690277 0 1118600 -10.690277 -10.690277 -0.024944479 0.10298403 -0.1522867 -0.025530764 -10.690277 0 1118700 -10.690277 -10.690277 0.0079487957 0.0022190683 0.01003803 0.011589288 -10.690277 0 1118800 -10.690277 -10.690277 0.00096024528 0.0026383225 -0.0002757489 0.00051816229 -10.690277 0 1118900 -10.690277 -10.690277 4.7988351e-05 -0.00033977895 0.00044065026 4.3093744e-05 -10.690277 0 1119000 -10.690277 -10.690277 -1.3338563e-05 -3.7025413e-05 8.7946107e-06 -1.1784888e-05 -10.690277 0 1119051 -10.690277 -10.690277 -2.9271358e-10 -2.0083291e-09 -7.9982484e-09 9.1284367e-09 -10.690277 0 Loop time of 4.22919 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6901897991 -10.6902774526 -10.6902774526 Force two-norm initial, final = 0.0352273 6.70765e-09 Force max component initial, final = 0.0342641 1.42545e-09 Final line search alpha, max atom move = 0.5 7.12725e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.688 | 3.688 | 3.688 | 0.0 | 87.20 Neigh | 0.026005 | 0.026005 | 0.026005 | 0.0 | 0.61 Comm | 0.14791 | 0.14791 | 0.14791 | 0.0 | 3.50 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.01767 | 0.01767 | 0.01767 | 0.0 | 0.42 Other | | 0.3494 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119051 -10.693476 -10.693476 -5.6472962 1.5923493 -0.91525151 -17.618986 -10.693476 0 1119100 -10.693622 -10.693622 -0.66336198 -1.587345 0.58801239 -0.99075333 -10.693622 0 1119200 -10.693638 -10.693638 0.053367169 -0.012677577 -0.62778302 0.8005621 -10.693638 0 1119300 -10.693639 -10.693639 0.0071103442 0.13603938 -0.12607584 0.011367485 -10.693639 0 1119400 -10.693639 -10.693639 0.00075264693 0.016750957 -0.00031330354 -0.014179713 -10.693639 0 1119500 -10.693639 -10.693639 -0.0089670634 -0.0039448678 -0.0055185384 -0.017437784 -10.693639 0 1119600 -10.693639 -10.693639 -0.00010319542 -0.00092922841 -0.0022158071 0.0028354492 -10.693639 0 1119685 -10.693639 -10.693639 0.00031258051 0.00035645457 0.00035010037 0.00023118658 -10.693639 0 Loop time of 3.838 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6934763393 -10.6936390768 -10.6936390768 Force two-norm initial, final = 0.0476277 1.46497e-06 Force max component initial, final = 0.0464551 9.3955e-07 Final line search alpha, max atom move = 1 9.3955e-07 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0934 | 3.0934 | 3.0934 | 0.0 | 80.60 Neigh | 0.052392 | 0.052392 | 0.052392 | 0.0 | 1.37 Comm | 0.19847 | 0.19847 | 0.19847 | 0.0 | 5.17 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.017587 | 0.017587 | 0.017587 | 0.0 | 0.46 Other | | 0.476 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 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 : 1119685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119685 -10.697707 -10.697707 -6.7849342 2.481855 -1.0353409 -21.801317 -10.697707 0 1119700 -10.69792 -10.69792 -0.86243422 0.54763942 -2.9129455 -0.22199657 -10.69792 0 1119800 -10.697962 -10.697962 -0.029988186 -0.036377999 -0.016428202 -0.037158355 -10.697962 0 1119900 -10.697962 -10.697962 -0.00086423625 -0.0011492479 -0.0010213958 -0.00042206502 -10.697962 0 1119950 -10.697962 -10.697962 -3.6120777e-05 -3.3417585e-05 0.00038787462 -0.00046281937 -10.697962 0 Loop time of 1.64902 on 1 procs for 265 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6977067272 -10.6979620063 -10.6979620063 Force two-norm initial, final = 0.0590584 1.82284e-06 Force max component initial, final = 0.0574658 1.21994e-06 Final line search alpha, max atom move = 1 1.21994e-06 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4111 | 1.4111 | 1.4111 | 0.0 | 85.57 Neigh | 0.067874 | 0.067874 | 0.067874 | 0.0 | 4.12 Comm | 0.06342 | 0.06342 | 0.06342 | 0.0 | 3.85 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.03 Other | | 0.1061 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1119950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119950 -10.70287 -10.70287 -7.7226785 2.9164579 -0.74755935 -25.336934 -10.70287 0 1120000 -10.703208 -10.703208 0.084913152 -0.98373412 -1.0819822 2.3204558 -10.703208 0 1120100 -10.703221 -10.703221 0.20086749 0.20024342 0.1806 0.22175906 -10.703221 0 1120200 -10.703223 -10.703223 0.046174988 -0.054895684 -0.016504579 0.20992523 -10.703223 0 1120300 -10.703223 -10.703223 0.00076240666 -0.000849871 0.0014469421 0.0016901488 -10.703223 0 1120400 -10.703223 -10.703223 -0.0012163973 -0.0020738503 -0.0015854082 1.0066584e-05 -10.703223 0 1120500 -10.703223 -10.703223 -4.0218354e-06 -2.9497906e-06 1.1832656e-05 -2.0948372e-05 -10.703223 0 1120600 -10.703223 -10.703223 5.1093729e-07 1.5705572e-07 5.7598093e-07 7.9977523e-07 -10.703223 0 1120667 -10.703223 -10.703223 -3.0445874e-10 3.2771485e-10 -1.6145196e-09 3.734285e-10 -10.703223 0 Loop time of 4.33325 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7028704954 -10.7032228734 -10.7032228734 Force two-norm initial, final = 0.068634 6.18082e-11 Force max component initial, final = 0.0667614 1.36689e-11 Final line search alpha, max atom move = 0.5 6.83444e-12 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6466 | 3.6466 | 3.6466 | 0.0 | 84.15 Neigh | 0.051602 | 0.051602 | 0.051602 | 0.0 | 1.19 Comm | 0.12817 | 0.12817 | 0.12817 | 0.0 | 2.96 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 0.03 Other | | 0.5053 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120667 -10.708915 -10.708915 -8.7154368 3.3589993 -0.80748373 -28.697826 -10.708915 0 1120700 -10.70935 -10.70935 -1.7674813 -5.4182975 0.24316212 -0.12730854 -10.70935 0 1120800 -10.709373 -10.709373 -0.022657045 0.0091017922 -0.0061036953 -0.070969232 -10.709373 0 1120900 -10.709374 -10.709374 -0.065198341 -0.091113932 0.036935709 -0.1414168 -10.709374 0 1121000 -10.709374 -10.709374 -0.017426637 0.0049936363 -0.032691762 -0.024581785 -10.709374 0 1121100 -10.709374 -10.709374 0.010903306 0.0048296845 0.021672015 0.006208219 -10.709374 0 1121200 -10.709374 -10.709374 1.8501585e-05 8.3118686e-05 -0.00013645368 0.00010883975 -10.709374 0 1121231 -10.709374 -10.709374 1.0512458e-06 1.2525384e-05 3.5427938e-06 -1.2914441e-05 -10.709374 0 Loop time of 3.41703 on 1 procs for 564 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7089154378 -10.7093744148 -10.7093744148 Force two-norm initial, final = 0.0777546 1.27647e-07 Force max component initial, final = 0.0755872 3.40165e-08 Final line search alpha, max atom move = 0.5 1.70082e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9312 | 2.9312 | 2.9312 | 0.0 | 85.78 Neigh | 0.047489 | 0.047489 | 0.047489 | 0.0 | 1.39 Comm | 0.094358 | 0.094358 | 0.094358 | 0.0 | 2.76 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.03 Other | | 0.3427 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121231 -10.715735 -10.715735 -9.6759576 3.2238669 -0.92602885 -31.325711 -10.715735 0 1121300 -10.716282 -10.716282 0.28182219 0.12211642 0.21763067 0.50571947 -10.716282 0 1121400 -10.71629 -10.71629 -0.0051609348 0.042620312 -0.11749701 0.059393897 -10.71629 0 1121500 -10.71629 -10.71629 -0.012655571 -0.046143302 -0.0083437426 0.01652033 -10.71629 0 1121600 -10.71629 -10.71629 0.042204049 0.011615158 0.054760323 0.060236665 -10.71629 0 1121700 -10.71629 -10.71629 0.00017774095 4.2990426e-05 -7.822227e-05 0.0005684547 -10.71629 0 1121702 -10.71629 -10.71629 0.00021865602 0.00037003265 0.00047693005 -0.00019099464 -10.71629 0 Loop time of 2.89006 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 = -10.7157354365 -10.7162902141 -10.7162902141 Force two-norm initial, final = 0.0847588 1.88244e-06 Force max component initial, final = 0.0824726 1.25513e-06 Final line search alpha, max atom move = 1 1.25513e-06 Iterations, force evaluations = 471 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4751 | 2.4751 | 2.4751 | 0.0 | 85.64 Neigh | 0.068536 | 0.068536 | 0.068536 | 0.0 | 2.37 Comm | 0.11971 | 0.11971 | 0.11971 | 0.0 | 4.14 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.03 Other | | 0.2256 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 29 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 : 1121702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121702 -10.723078 -10.723078 -10.228807 2.664621 -0.71046451 -32.640577 -10.723078 0 1121800 -10.723686 -10.723686 1.0709106 1.5788738 0.50678192 1.1270762 -10.723686 0 1121900 -10.723688 -10.723688 -0.0095954492 0.024166432 0.0041045989 -0.057057378 -10.723688 0 1122000 -10.723688 -10.723688 -0.044299136 -0.047998248 -0.081870097 -0.003029064 -10.723688 0 1122100 -10.723688 -10.723688 -0.00338091 -0.005946494 0.010659635 -0.014855871 -10.723688 0 1122200 -10.723688 -10.723688 -2.0332089e-05 2.8160253e-05 6.5675933e-05 -0.00015483245 -10.723688 0 1122220 -10.723688 -10.723688 -2.1201149e-06 1.6640639e-05 -4.9685669e-06 -1.8032417e-05 -10.723688 0 Loop time of 3.1946 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7230784409 -10.7236882119 -10.7236882119 Force two-norm initial, final = 0.0881443 1.83771e-07 Force max component initial, final = 0.0858939 4.74555e-08 Final line search alpha, max atom move = 1 4.74555e-08 Iterations, force evaluations = 518 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2894 | 2.2894 | 2.2894 | 0.0 | 71.66 Neigh | 0.098367 | 0.098367 | 0.098367 | 0.0 | 3.08 Comm | 0.17463 | 0.17463 | 0.17463 | 0.0 | 5.47 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.03 Other | | 0.631 | | | 19.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 31 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122220 -10.730516 -10.730516 -10.089337 1.9897491 -0.27308382 -31.984675 -10.730516 0 1122300 -10.731104 -10.731104 0.24998947 0.42342988 0.30699975 0.019538776 -10.731104 0 1122400 -10.731111 -10.731111 0.017502117 0.01401665 0.013568887 0.024920815 -10.731111 0 1122500 -10.731111 -10.731111 0.00025533199 -0.0029460343 0.0059693617 -0.0022573315 -10.731111 0 1122552 -10.731111 -10.731111 8.7176741e-05 0.00015782376 0.0002644387 -0.00016073224 -10.731111 0 Loop time of 2.1692 on 1 procs for 332 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7305157724 -10.7311107321 -10.7311107321 Force two-norm initial, final = 0.0862557 1.47403e-06 Force max component initial, final = 0.0841277 6.95265e-07 Final line search alpha, max atom move = 1 6.95265e-07 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7011 | 1.7011 | 1.7011 | 0.0 | 78.42 Neigh | 0.16383 | 0.16383 | 0.16383 | 0.0 | 7.55 Comm | 0.034908 | 0.034908 | 0.034908 | 0.0 | 1.61 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.00 Modify | 0.016905 | 0.016905 | 0.016905 | 0.0 | 0.78 Other | | 0.2523 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 55 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122552 -10.737419 -10.737419 -9.1605504 0.86873872 0.43864219 -28.789032 -10.737419 0 1122600 -10.737887 -10.737887 -0.50055766 1.0984848 -2.9749042 0.37474635 -10.737887 0 1122700 -10.737905 -10.737905 0.046780568 0.18322601 0.17983031 -0.22271461 -10.737905 0 1122800 -10.737906 -10.737906 -0.036102547 -0.093862498 -0.094628526 0.080183382 -10.737906 0 1122900 -10.737906 -10.737906 -0.0012032171 0.0031547367 0.002976429 -0.009740817 -10.737906 0 1123000 -10.737906 -10.737906 0.00022037379 0.00084621905 0.00069703724 -0.00088213492 -10.737906 0 1123076 -10.737906 -10.737906 -0.00095691745 -0.001212251 -0.00076314601 -0.00089535538 -10.737906 0 Loop time of 3.22544 on 1 procs for 524 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7374194973 -10.737905659 -10.737905659 Force two-norm initial, final = 0.07755 4.45022e-06 Force max component initial, final = 0.0756877 3.18538e-06 Final line search alpha, max atom move = 1 3.18538e-06 Iterations, force evaluations = 524 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6871 | 2.6871 | 2.6871 | 0.0 | 83.31 Neigh | 0.057321 | 0.057321 | 0.057321 | 0.0 | 1.78 Comm | 0.040393 | 0.040393 | 0.040393 | 0.0 | 1.25 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.03 Other | | 0.4395 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 31 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 : 1123076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123076 -10.742965 -10.742965 -7.2553421 -0.69127347 1.4624655 -22.537218 -10.742965 0 1123100 -10.743208 -10.743208 0.35350111 -7.8349608 5.809629 3.0858352 -10.743208 0 1123200 -10.743249 -10.743249 1.5239063 1.8330687 2.210271 0.52837919 -10.743249 0 1123300 -10.743257 -10.743257 -0.23135513 0.011266407 -0.60993894 -0.095392853 -10.743257 0 1123400 -10.743259 -10.743259 0.22304024 0.24994824 0.43273002 -0.013557543 -10.743259 0 1123500 -10.743259 -10.743259 0.026575883 0.0087768432 0.070554463 0.00039634368 -10.743259 0 1123600 -10.743259 -10.743259 -0.00032825599 0.00028219664 -0.00011865402 -0.0011483106 -10.743259 0 1123700 -10.743259 -10.743259 -4.2342926e-06 -5.2756747e-06 4.571779e-07 -7.8843811e-06 -10.743259 0 1123792 -10.743259 -10.743259 -7.4971182e-09 1.5670922e-08 -1.7197304e-08 -2.0964973e-08 -10.743259 0 Loop time of 4.37314 on 1 procs for 716 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7429646794 -10.743259451 -10.743259451 Force two-norm initial, final = 0.0608467 8.84394e-10 Force max component initial, final = 0.059228 2.10917e-10 Final line search alpha, max atom move = 0.5 1.05458e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6559 | 3.6559 | 3.6559 | 0.0 | 83.60 Neigh | 0.11055 | 0.11055 | 0.11055 | 0.0 | 2.53 Comm | 0.087515 | 0.087515 | 0.087515 | 0.0 | 2.00 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0014248 | 0.0014248 | 0.0014248 | 0.0 | 0.03 Other | | 0.5175 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 1123792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123792 -10.746314 -10.746314 -4.3769469 -2.5383265 2.7453738 -13.337888 -10.746314 0 1123800 -10.746386 -10.746386 0.5944724 0.5541093 0.64670157 0.58260631 -10.746386 0 1123900 -10.746418 -10.746418 -1.0505852 -1.0303216 -0.23724783 -1.8841861 -10.746418 0 1124000 -10.746419 -10.746419 0.042808726 0.011795911 0.034808598 0.081821667 -10.746419 0 1124100 -10.746419 -10.746419 0.048252246 0.057892542 0.037129074 0.049735121 -10.746419 0 1124200 -10.74642 -10.74642 0.027497448 0.03415291 0.039800027 0.0085394074 -10.74642 0 1124300 -10.74642 -10.74642 -0.019175604 -0.018979491 -0.021217242 -0.017330079 -10.74642 0 1124400 -10.74642 -10.74642 0.00023984045 0.00018001984 0.00020080088 0.00033870063 -10.74642 0 1124500 -10.74642 -10.74642 1.9204025e-07 1.0086354e-05 1.1616154e-05 -2.1126388e-05 -10.74642 0 1124600 -10.74642 -10.74642 -6.2582195e-05 8.2481839e-06 -9.7979582e-05 -9.8015187e-05 -10.74642 0 1124606 -10.74642 -10.74642 2.0276309e-05 1.0818142e-05 2.8196451e-05 2.1814334e-05 -10.74642 0 Loop time of 4.93775 on 1 procs for 814 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7463136646 -10.7464196265 -10.7464196265 Force two-norm initial, final = 0.0372819 1.04095e-07 Force max component initial, final = 0.0350419 7.40624e-08 Final line search alpha, max atom move = 1 7.40624e-08 Iterations, force evaluations = 814 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2067 | 4.2067 | 4.2067 | 0.0 | 85.19 Neigh | 0.024656 | 0.024656 | 0.024656 | 0.0 | 0.50 Comm | 0.18792 | 0.18792 | 0.18792 | 0.0 | 3.81 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.01 Modify | 0.02185 | 0.02185 | 0.02185 | 0.0 | 0.44 Other | | 0.4964 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 1124606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124606 -10.746983 -10.746983 -0.89676244 -4.3792507 4.070879 -2.3819156 -10.746983 0 1124700 -10.746993 -10.746993 0.019881239 0.029662715 0.019287254 0.010693749 -10.746993 0 1124800 -10.746993 -10.746993 0.018268999 0.018631629 0.065859902 -0.029684533 -10.746993 0 1124900 -10.746993 -10.746993 -0.0054473695 0.011405924 -0.0013704721 -0.026377561 -10.746993 0 1125000 -10.746993 -10.746993 0.0052251719 0.0078032879 0.020188995 -0.012316767 -10.746993 0 1125100 -10.746993 -10.746993 0.00031297265 0.00038993591 0.00039155845 0.00015742358 -10.746993 0 1125200 -10.746993 -10.746993 9.7435669e-06 -5.1164819e-06 7.3537607e-06 2.6993422e-05 -10.746993 0 1125300 -10.746993 -10.746993 -3.1949193e-07 -1.2699349e-06 -8.365546e-07 1.1480137e-06 -10.746993 0 1125332 -10.746993 -10.746993 -1.8723619e-07 -3.1933021e-07 -1.0366035e-07 -1.3871802e-07 -10.746993 0 Loop time of 4.35448 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7469829305 -10.7469928448 -10.7469928448 Force two-norm initial, final = 0.0170733 1.29694e-09 Force max component initial, final = 0.0115035 8.38875e-10 Final line search alpha, max atom move = 0.5 4.19437e-10 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7515 | 3.7515 | 3.7515 | 0.0 | 86.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14784 | 0.14784 | 0.14784 | 0.0 | 3.40 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0014169 | 0.0014169 | 0.0014169 | 0.0 | 0.03 Other | | 0.4535 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125332 -10.745069 -10.745069 2.5609203 -5.8633467 5.1590431 8.3870646 -10.745069 0 1125400 -10.745112 -10.745112 0.15540453 -0.57856795 0.22340627 0.82137528 -10.745112 0 1125500 -10.745112 -10.745112 0.024973304 0.071210188 -0.0080489335 0.011758659 -10.745112 0 1125600 -10.745112 -10.745112 0.0017243837 0.0029152576 0.0033974432 -0.0011395499 -10.745112 0 1125700 -10.745112 -10.745112 -0.00094051476 -0.0016949121 -0.0015453147 0.00041868255 -10.745112 0 1125800 -10.745112 -10.745112 -1.9262543e-06 -1.6994753e-05 6.6175369e-06 4.5984531e-06 -10.745112 0 1125858 -10.745112 -10.745112 1.8331747e-06 1.1972506e-06 3.1441591e-06 1.1581142e-06 -10.745112 0 Loop time of 3.15914 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 = -10.7450686148 -10.7451122843 -10.7451122843 Force two-norm initial, final = 0.0305549 1.08719e-08 Force max component initial, final = 0.0220305 8.25853e-09 Final line search alpha, max atom move = 1 8.25853e-09 Iterations, force evaluations = 526 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6521 | 2.6521 | 2.6521 | 0.0 | 83.95 Neigh | 0.018498 | 0.018498 | 0.018498 | 0.0 | 0.59 Comm | 0.21826 | 0.21826 | 0.21826 | 0.0 | 6.91 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.03 Other | | 0.2692 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 1125858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125858 -10.741207 -10.741207 5.3590848 -6.7402516 5.7853649 17.032141 -10.741207 0 1125900 -10.741352 -10.741352 1.781909 0.84717265 0.91088383 3.5876705 -10.741352 0 1126000 -10.741361 -10.741361 0.27937142 -0.0046435625 0.17936677 0.66339106 -10.741361 0 1126100 -10.741363 -10.741363 -0.18896984 -0.34210543 -0.085070512 -0.13973358 -10.741363 0 1126200 -10.741364 -10.741364 -0.19371858 -0.1814425 -0.077532304 -0.32218093 -10.741364 0 1126300 -10.741364 -10.741364 4.3461981e-05 0.0018359303 0.0025684209 -0.0042739653 -10.741364 0 1126400 -10.741364 -10.741364 0.00034361998 0.0018510992 0.00146949 -0.0022897293 -10.741364 0 1126500 -10.741364 -10.741364 -4.2944885e-05 5.5226095e-06 2.7006419e-05 -0.00016136368 -10.741364 0 1126564 -10.741364 -10.741364 -1.192778e-07 -3.8657017e-06 3.7242856e-06 -2.1641726e-07 -10.741364 0 Loop time of 4.28795 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7412067579 -10.7413643839 -10.7413643839 Force two-norm initial, final = 0.0514696 4.52377e-08 Force max component initial, final = 0.0447429 1.08853e-08 Final line search alpha, max atom move = 0.5 5.44264e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6791 | 3.6791 | 3.6791 | 0.0 | 85.80 Neigh | 0.044218 | 0.044218 | 0.044218 | 0.0 | 1.03 Comm | 0.099073 | 0.099073 | 0.099073 | 0.0 | 2.31 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.03 Other | | 0.464 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 1126564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126564 -10.736284 -10.736284 6.9966603 -7.2267731 5.8640764 22.352678 -10.736284 0 1126600 -10.73653 -10.73653 0.02024915 -0.22282356 0.052644387 0.23092662 -10.73653 0 1126700 -10.736543 -10.736543 0.0023111712 -0.0056276025 -0.037682331 0.050243446 -10.736543 0 1126800 -10.736543 -10.736543 -0.039734713 -0.027736787 -0.039918109 -0.051549244 -10.736543 0 1126900 -10.736543 -10.736543 0.0047587478 0.0077094538 0.012869065 -0.0063022756 -10.736543 0 1126981 -10.736543 -10.736543 -1.7562971e-06 -4.4823848e-06 1.4114823e-06 -2.1979888e-06 -10.736543 0 Loop time of 2.54595 on 1 procs for 417 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7362843204 -10.7365428351 -10.7365428351 Force two-norm initial, final = 0.0649653 2.64961e-07 Force max component initial, final = 0.0587316 6.18889e-08 Final line search alpha, max atom move = 0.5 3.09444e-08 Iterations, force evaluations = 417 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1086 | 2.1086 | 2.1086 | 0.0 | 82.82 Neigh | 0.065847 | 0.065847 | 0.065847 | 0.0 | 2.59 Comm | 0.072566 | 0.072566 | 0.072566 | 0.0 | 2.85 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.03 Other | | 0.298 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126981 -10.731091 -10.731091 7.4483524 -7.1979327 5.4949904 24.048 -10.731091 0 1127000 -10.731344 -10.731344 -2.2256159 -2.271287 -1.2722428 -3.1333179 -10.731344 0 1127100 -10.731384 -10.731384 -0.59605064 -0.36514035 -0.18248868 -1.2405229 -10.731384 0 1127200 -10.731386 -10.731386 0.012174768 0.10007959 0.055308891 -0.11886417 -10.731386 0 1127300 -10.731386 -10.731386 0.071907621 0.069013466 0.081161051 0.065548345 -10.731386 0 1127400 -10.731386 -10.731386 -0.0096158606 -0.045793976 -0.034182322 0.051128716 -10.731386 0 1127500 -10.731386 -10.731386 0.0039489207 0.0072643174 -0.024449324 0.029031769 -10.731386 0 1127600 -10.731386 -10.731386 0.00077800436 0.00082606246 -0.0010412952 0.0025492459 -10.731386 0 1127700 -10.731386 -10.731386 -9.8134329e-06 4.2711373e-05 4.5976934e-07 -7.2611441e-05 -10.731386 0 1127785 -10.731386 -10.731386 1.7212532e-06 -1.1842122e-05 6.4124206e-05 -4.7118324e-05 -10.731386 0 Loop time of 4.88363 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7310914638 -10.7313857444 -10.7313857444 Force two-norm initial, final = 0.0690133 2.32951e-07 Force max component initial, final = 0.0632029 1.68562e-07 Final line search alpha, max atom move = 1 1.68562e-07 Iterations, force evaluations = 804 1603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1134 | 4.1134 | 4.1134 | 0.0 | 84.23 Neigh | 0.031333 | 0.031333 | 0.031333 | 0.0 | 0.64 Comm | 0.10303 | 0.10303 | 0.10303 | 0.0 | 2.11 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.02194 | 0.02194 | 0.02194 | 0.0 | 0.45 Other | | 0.6136 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1127785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127785 -10.726153 -10.726153 7.4735602 -6.1115523 4.9607858 23.571447 -10.726153 0 1127800 -10.726382 -10.726382 -1.3360808 -2.0366575 -0.48659136 -1.4849935 -10.726382 0 1127900 -10.726432 -10.726432 0.030141231 0.22652208 -0.12416211 -0.01193628 -10.726432 0 1128000 -10.726432 -10.726432 0.020062313 0.12071033 -0.019881977 -0.040641408 -10.726432 0 1128100 -10.726432 -10.726432 0.0027125599 0.01421981 0.012322622 -0.018404752 -10.726432 0 1128200 -10.726432 -10.726432 0.0015409022 0.0010325661 0.0012965462 0.0022935942 -10.726432 0 1128300 -10.726432 -10.726432 0.0004180201 6.2766062e-05 -0.0001301645 0.0013214587 -10.726432 0 1128400 -10.726432 -10.726432 -0.000116154 -0.00028538234 -0.00023629049 0.00017321083 -10.726432 0 1128491 -10.726432 -10.726432 -6.8924353e-08 -1.4911123e-07 -3.8130985e-08 -1.9530846e-08 -10.726432 0 Loop time of 4.27935 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7261528183 -10.72643223 -10.72643223 Force two-norm initial, final = 0.0667767 3.61144e-08 Force max component initial, final = 0.0619683 7.43127e-09 Final line search alpha, max atom move = 0.5 3.71564e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6866 | 3.6866 | 3.6866 | 0.0 | 86.15 Neigh | 0.028083 | 0.028083 | 0.028083 | 0.0 | 0.66 Comm | 0.10702 | 0.10702 | 0.10702 | 0.0 | 2.50 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.001354 | 0.001354 | 0.001354 | 0.0 | 0.03 Other | | 0.456 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1128491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128491 -10.721824 -10.721824 6.785685 -5.5361316 4.2243655 21.668821 -10.721824 0 1128500 -10.721992 -10.721992 1.0361716 12.9867 -8.2789985 -1.5991862 -10.721992 0 1128600 -10.722052 -10.722052 0.017009817 -0.098556915 0.072603431 0.076982935 -10.722052 0 1128700 -10.722052 -10.722052 0.042116721 0.11604959 0.067216958 -0.056916384 -10.722052 0 1128800 -10.722052 -10.722052 0.012740425 0.009107955 -0.0062076186 0.03532094 -10.722052 0 1128900 -10.722052 -10.722052 -0.005787852 -0.016016314 -0.037929918 0.036582676 -10.722052 0 1129000 -10.722052 -10.722052 0.0049330878 -0.0048048405 0.0075992652 0.012004839 -10.722052 0 1129100 -10.722052 -10.722052 0.00029302186 -0.0042331707 0.0037981802 0.0013140561 -10.722052 0 1129200 -10.722052 -10.722052 0.0035594883 0.001840799 0.0050831041 0.0037545619 -10.722052 0 1129300 -10.722052 -10.722052 -0.0003572158 -0.00071022463 0.00015532015 -0.00051674291 -10.722052 0 1129400 -10.722052 -10.722052 6.5110071e-05 -0.00030505368 -0.00029616488 0.00079654877 -10.722052 0 1129419 -10.722052 -10.722052 -0.00031398911 -0.0015015518 0.00045489079 0.0001046937 -10.722052 0 Loop time of 5.58114 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7218236766 -10.7220522723 -10.7220522723 Force two-norm initial, final = 0.0611062 4.16575e-06 Force max component initial, final = 0.0569832 3.95019e-06 Final line search alpha, max atom move = 1 3.95019e-06 Iterations, force evaluations = 928 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8552 | 4.8552 | 4.8552 | 0.0 | 86.99 Neigh | 0.028503 | 0.028503 | 0.028503 | 0.0 | 0.51 Comm | 0.18808 | 0.18808 | 0.18808 | 0.0 | 3.37 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.01 Modify | 0.001816 | 0.001816 | 0.001816 | 0.0 | 0.03 Other | | 0.5072 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 15 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129419 -10.718303 -10.718303 5.8100303 -4.043033 3.4074921 18.065632 -10.718303 0 1129500 -10.71846 -10.71846 -0.063157434 -0.030114564 -0.19324743 0.033889695 -10.71846 0 1129600 -10.718462 -10.718462 0.0033972536 0.1643795 -0.13111614 -0.023071602 -10.718462 0 1129700 -10.718462 -10.718462 0.0059808935 0.054594391 0.0034007627 -0.040052473 -10.718462 0 1129800 -10.718462 -10.718462 0.0063726375 -0.0064490389 -0.026169328 0.051736279 -10.718462 0 1129900 -10.718462 -10.718462 -0.0017132207 -0.0010697779 -0.0018418405 -0.0022280437 -10.718462 0 1130000 -10.718462 -10.718462 0.0035913065 0.0047658257 0.0096508589 -0.003642765 -10.718462 0 1130100 -10.718462 -10.718462 4.8218687e-05 -4.9534345e-05 2.6673978e-05 0.00016751643 -10.718462 0 1130125 -10.718462 -10.718462 -4.5223819e-08 -3.5443961e-06 3.8722031e-06 -4.6347845e-07 -10.718462 0 Loop time of 4.28913 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7183029278 -10.7184624028 -10.7184624028 Force two-norm initial, final = 0.05055 8.41445e-08 Force max component initial, final = 0.0475208 2.04241e-08 Final line search alpha, max atom move = 0.5 1.0212e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6913 | 3.6913 | 3.6913 | 0.0 | 86.06 Neigh | 0.070834 | 0.070834 | 0.070834 | 0.0 | 1.65 Comm | 0.12753 | 0.12753 | 0.12753 | 0.0 | 2.97 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.03 Other | | 0.398 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 1130125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130125 -10.715679 -10.715679 4.4213675 -2.7205244 2.3153405 13.669287 -10.715679 0 1130200 -10.715766 -10.715766 -0.60561449 -0.74024283 -0.31598049 -0.76062014 -10.715766 0 1130300 -10.71577 -10.71577 -0.011074686 0.46304474 -0.21355594 -0.28271286 -10.71577 0 1130400 -10.715771 -10.715771 0.013485242 -0.0070371941 0.11353339 -0.066040468 -10.715771 0 1130500 -10.715771 -10.715771 0.1366205 0.21477244 0.092319262 0.1027698 -10.715771 0 1130600 -10.715771 -10.715771 -0.013915987 0.0034255167 -0.016503336 -0.028670143 -10.715771 0 1130700 -10.715771 -10.715771 -0.0014864358 -0.0027869806 -0.0097949465 0.0081226195 -10.715771 0 1130800 -10.715771 -10.715771 0.02510669 0.0427238 0.026418284 0.0061779871 -10.715771 0 1130900 -10.715771 -10.715771 -6.7424756e-05 -0.00020064245 -0.00015318209 0.00015155027 -10.715771 0 1131000 -10.715771 -10.715771 0.00034709587 0.00020560117 0.00042690262 0.00040878381 -10.715771 0 1131100 -10.715771 -10.715771 -1.0131683e-07 -1.6565582e-07 4.8024898e-08 -1.8631957e-07 -10.715771 0 1131107 -10.715771 -10.715771 4.6961464e-08 5.4841904e-07 -2.4513129e-07 -1.6240336e-07 -10.715771 0 Loop time of 5.88049 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.715679357 -10.7157708678 -10.7157708678 Force two-norm initial, final = 0.0379486 1.97992e-09 Force max component initial, final = 0.0359651 1.44327e-09 Final line search alpha, max atom move = 1 1.44327e-09 Iterations, force evaluations = 982 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1717 | 5.1717 | 5.1717 | 0.0 | 87.95 Neigh | 0.026907 | 0.026907 | 0.026907 | 0.0 | 0.46 Comm | 0.15352 | 0.15352 | 0.15352 | 0.0 | 2.61 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.01 Modify | 0.038591 | 0.038591 | 0.038591 | 0.0 | 0.66 Other | | 0.4894 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 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 : 1131107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131107 -10.714011 -10.714011 2.7987455 -1.782792 1.615551 8.5634776 -10.714011 0 1131200 -10.714049 -10.714049 -0.094023602 -0.11858595 -0.034734277 -0.12875058 -10.714049 0 1131300 -10.71405 -10.71405 0.057277619 0.063711241 0.080602434 0.027519181 -10.71405 0 1131400 -10.71405 -10.71405 -0.013966908 -0.052787182 0.011859323 -0.00097286501 -10.71405 0 1131500 -10.71405 -10.71405 -0.00015579924 -0.0037886558 0.0029555504 0.0003657077 -10.71405 0 1131600 -10.71405 -10.71405 -0.0014949835 -0.00042646374 -0.0027442128 -0.001314274 -10.71405 0 1131700 -10.71405 -10.71405 -0.0013974366 -0.00096389449 -0.0020564486 -0.0011719668 -10.71405 0 1131800 -10.71405 -10.71405 -0.0008445386 -0.0004108915 -0.00068227484 -0.0014404495 -10.71405 0 1131860 -10.71405 -10.71405 0.00012889546 -0.00025805743 0.00012908024 0.00051566358 -10.71405 0 Loop time of 4.45173 on 1 procs for 753 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7140108639 -10.7140496376 -10.7140496376 Force two-norm initial, final = 0.0239238 1.5589e-06 Force max component initial, final = 0.0225355 1.357e-06 Final line search alpha, max atom move = 1 1.357e-06 Iterations, force evaluations = 753 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7785 | 3.7785 | 3.7785 | 0.0 | 84.88 Neigh | 0.023666 | 0.023666 | 0.023666 | 0.0 | 0.53 Comm | 0.16063 | 0.16063 | 0.16063 | 0.0 | 3.61 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.017721 | 0.017721 | 0.017721 | 0.0 | 0.40 Other | | 0.471 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131860 -10.713322 -10.713322 1.0259184 -0.96570443 0.76075165 3.2827079 -10.713322 0 1131900 -10.713329 -10.713329 -0.0021393091 -0.002556771 0.024699365 -0.028560522 -10.713329 0 1132000 -10.713329 -10.713329 0.00056032439 0.0020838451 -0.0084827022 0.0080798303 -10.713329 0 1132100 -10.713329 -10.713329 -7.6580943e-05 -0.0022143546 0.0029777112 -0.00099309943 -10.713329 0 1132200 -10.713329 -10.713329 -9.6692566e-05 -0.0020064841 0.00079175194 0.00092465448 -10.713329 0 1132216 -10.713329 -10.713329 6.8176206e-07 3.4451195e-06 -1.1898675e-05 1.0498841e-05 -10.713329 0 Loop time of 2.12018 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.713321873 -10.7133289916 -10.7133289916 Force two-norm initial, final = 0.00948212 6.19213e-07 Force max component initial, final = 0.00863977 1.41508e-07 Final line search alpha, max atom move = 0.5 7.07538e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8143 | 1.8143 | 1.8143 | 0.0 | 85.57 Neigh | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.05 Comm | 0.11067 | 0.11067 | 0.11067 | 0.0 | 5.22 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.03 Other | | 0.1933 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132216 -10.713598 -10.713598 -0.40988492 0.21365079 -0.1984682 -1.2448374 -10.713598 0 1132300 -10.7136 -10.7136 -0.019399117 -0.051542585 0.037397006 -0.04405177 -10.7136 0 1132400 -10.7136 -10.7136 -0.022275805 -0.011030564 -0.012980335 -0.042816517 -10.7136 0 1132466 -10.7136 -10.7136 -0.00036010997 -7.8243754e-05 -0.00059840167 -0.00040368449 -10.7136 0 Loop time of 1.48363 on 1 procs for 250 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7135982881 -10.7135999438 -10.7135999438 Force two-norm initial, final = 0.00350767 2.68303e-06 Force max component initial, final = 0.00327644 1.57498e-06 Final line search alpha, max atom move = 1 1.57498e-06 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1169 | 1.1169 | 1.1169 | 0.0 | 75.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061853 | 0.061853 | 0.061853 | 0.0 | 4.17 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.03 Other | | 0.3044 | | | 20.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132466 -10.714838 -10.714838 -2.1086054 1.1483864 -1.4180776 -6.0561251 -10.714838 0 1132500 -10.714857 -10.714857 1.1383514 0.73750305 1.0033911 1.67416 -10.714857 0 1132600 -10.714858 -10.714858 0.0036031478 0.0032336306 0.0070576965 0.00051811648 -10.714858 0 1132700 -10.714858 -10.714858 0.0012128468 -0.0024321305 0.0023981179 0.0036725529 -10.714858 0 1132800 -10.714858 -10.714858 0.00011993041 0.00053205058 -0.00019828065 2.6021299e-05 -10.714858 0 1132834 -10.714858 -10.714858 6.0398855e-06 2.5563864e-05 -1.3551308e-05 6.1071001e-06 -10.714858 0 Loop time of 2.19746 on 1 procs for 368 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.714838163 -10.7148578752 -10.7148578752 Force two-norm initial, final = 0.0169956 1.47497e-07 Force max component initial, final = 0.0159396 6.72761e-08 Final line search alpha, max atom move = 0.5 3.36381e-08 Iterations, force evaluations = 368 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8684 | 1.8684 | 1.8684 | 0.0 | 85.03 Neigh | 0.002166 | 0.002166 | 0.002166 | 0.0 | 0.10 Comm | 0.074305 | 0.074305 | 0.074305 | 0.0 | 3.38 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.03 Other | | 0.2517 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1132834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132834 -10.717028 -10.717028 -3.3297764 2.2327129 -1.7772837 -10.444758 -10.717028 0 1132900 -10.717084 -10.717084 -0.24109563 -0.078358022 -0.40278266 -0.24214622 -10.717084 0 1133000 -10.717085 -10.717085 0.16157147 0.15279599 0.10966853 0.22224988 -10.717085 0 1133100 -10.717086 -10.717086 -0.2135139 -0.15933201 -0.32094144 -0.16026826 -10.717086 0 1133200 -10.717086 -10.717086 0.3069541 0.22621144 0.34971077 0.34494009 -10.717086 0 1133300 -10.717086 -10.717086 0.0056465072 0.0079597 -0.0062125934 0.015192415 -10.717086 0 1133400 -10.717086 -10.717086 -0.0015563413 -0.001071848 0.00053549088 -0.0041326669 -10.717086 0 1133500 -10.717086 -10.717086 -9.0956803e-05 -0.0027443448 0.00050828025 0.0019631941 -10.717086 0 1133600 -10.717086 -10.717086 -0.00020845949 -0.00023253707 -0.00017626124 -0.00021658017 -10.717086 0 1133641 -10.717086 -10.717086 0.00011885142 0.00013939136 9.9366064e-05 0.00011779683 -10.717086 0 Loop time of 4.82246 on 1 procs for 807 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7170281734 -10.7170863115 -10.7170863115 Force two-norm initial, final = 0.0290932 6.064e-07 Force max component initial, final = 0.0274878 3.66774e-07 Final line search alpha, max atom move = 1 3.66774e-07 Iterations, force evaluations = 807 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9693 | 3.9693 | 3.9693 | 0.0 | 82.31 Neigh | 0.042098 | 0.042098 | 0.042098 | 0.0 | 0.87 Comm | 0.22055 | 0.22055 | 0.22055 | 0.0 | 4.57 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.021971 | 0.021971 | 0.021971 | 0.0 | 0.46 Other | | 0.5682 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1133641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133641 -10.720129 -10.720129 -4.6327476 3.2044269 -2.5341722 -14.568497 -10.720129 0 1133700 -10.72024 -10.72024 0.26711403 0.32422988 0.14371417 0.33339804 -10.72024 0 1133800 -10.720242 -10.720242 0.27011681 0.090546962 0.40297464 0.31682884 -10.720242 0 1133900 -10.720242 -10.720242 0.19926686 0.29424608 0.027684711 0.2758698 -10.720242 0 1134000 -10.720243 -10.720243 0.26108758 0.23572789 0.323116 0.22441883 -10.720243 0 1134100 -10.720243 -10.720243 2.33416e-05 0.0001802084 -0.00012533957 1.5155975e-05 -10.720243 0 1134200 -10.720243 -10.720243 -7.4439997e-05 -0.0001731934 8.1253414e-06 -5.825193e-05 -10.720243 0 1134220 -10.720243 -10.720243 0.00013350489 1.0441402e-05 0.00023678984 0.00015328343 -10.720243 0 Loop time of 3.51138 on 1 procs for 579 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7201285357 -10.7202428976 -10.7202428976 Force two-norm initial, final = 0.040651 7.57045e-07 Force max component initial, final = 0.0383347 6.22965e-07 Final line search alpha, max atom move = 1 6.22965e-07 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8455 | 2.8455 | 2.8455 | 0.0 | 81.04 Neigh | 0.0052938 | 0.0052938 | 0.0052938 | 0.0 | 0.15 Comm | 0.19636 | 0.19636 | 0.19636 | 0.0 | 5.59 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.021559 | 0.021559 | 0.021559 | 0.0 | 0.61 Other | | 0.4425 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1134220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134220 -10.724069 -10.724069 -5.6609934 4.3510236 -3.2484987 -18.085505 -10.724069 0 1134300 -10.724246 -10.724246 -0.43700518 -0.042840346 -0.30469409 -0.96348111 -10.724246 0 1134400 -10.724247 -10.724247 0.0047378735 -0.14378742 0.2224344 -0.064433368 -10.724247 0 1134500 -10.724248 -10.724248 -0.0067730873 0.0085986879 -0.0012686593 -0.02764929 -10.724248 0 1134600 -10.724248 -10.724248 0.015827823 0.026325496 -0.021093351 0.042251324 -10.724248 0 1134700 -10.724248 -10.724248 -0.0034740026 -0.0051827824 -0.0029132611 -0.0023259644 -10.724248 0 1134800 -10.724248 -10.724248 -1.7771289e-05 -0.0013356193 0.0006055185 0.00067678692 -10.724248 0 1134900 -10.724248 -10.724248 0.0016728123 0.00023662369 0.0026143964 0.0021674166 -10.724248 0 1134969 -10.724248 -10.724248 -0.00012305524 -0.00013977144 -0.00017889359 -5.0500686e-05 -10.724248 0 Loop time of 4.48957 on 1 procs for 749 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7240693208 -10.7242481262 -10.7242481262 Force two-norm initial, final = 0.0507236 8.25313e-07 Force max component initial, final = 0.0475792 4.70536e-07 Final line search alpha, max atom move = 1 4.70536e-07 Iterations, force evaluations = 749 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0392 | 4.0392 | 4.0392 | 0.0 | 89.97 Neigh | 0.026697 | 0.026697 | 0.026697 | 0.0 | 0.59 Comm | 0.084045 | 0.084045 | 0.084045 | 0.0 | 1.87 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0014994 | 0.0014994 | 0.0014994 | 0.0 | 0.03 Other | | 0.3379 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1134969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134969 -10.728711 -10.728711 -6.5250875 5.1740989 -3.9591196 -20.790242 -10.728711 0 1135000 -10.728935 -10.728935 -2.428958 -6.0040559 -1.0599278 -0.22289027 -10.728935 0 1135100 -10.728951 -10.728951 -0.035566502 -0.071897622 -0.35269712 0.31789523 -10.728951 0 1135200 -10.728951 -10.728951 0.045241076 -0.016288919 -0.089820521 0.24183267 -10.728951 0 1135300 -10.728951 -10.728951 -0.035931216 -0.054657775 0.023577452 -0.076713325 -10.728951 0 1135400 -10.728951 -10.728951 -0.0017819895 -0.0049662977 0.0016371204 -0.0020167911 -10.728951 0 1135500 -10.728951 -10.728951 1.902434e-05 0.0018220801 -0.0015989641 -0.00016604295 -10.728951 0 1135582 -10.728951 -10.728951 -3.6100009e-05 0.00014224275 -0.00016152078 -8.9022003e-05 -10.728951 0 Loop time of 3.67425 on 1 procs for 613 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7287110223 -10.7289509521 -10.7289509521 Force two-norm initial, final = 0.0585196 6.32717e-07 Force max component initial, final = 0.054681 4.24727e-07 Final line search alpha, max atom move = 1 4.24727e-07 Iterations, force evaluations = 613 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1592 | 3.1592 | 3.1592 | 0.0 | 85.98 Neigh | 0.041264 | 0.041264 | 0.041264 | 0.0 | 1.12 Comm | 0.0591 | 0.0591 | 0.0591 | 0.0 | 1.61 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.03 Other | | 0.4133 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1135582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135582 -10.733791 -10.733791 -7.2698499 5.3808559 -4.8585829 -22.331823 -10.733791 0 1135600 -10.734035 -10.734035 -0.35065295 -0.25473798 -0.26973258 -0.52748829 -10.734035 0 1135700 -10.734064 -10.734064 0.062988867 -0.032688417 -0.40635464 0.62800966 -10.734064 0 1135800 -10.734071 -10.734071 -0.0011835374 0.0058269369 -0.0071184671 -0.0022590819 -10.734071 0 1135900 -10.734071 -10.734071 0.00082819022 -0.0010085051 0.0025226026 0.00097047319 -10.734071 0 1136000 -10.734071 -10.734071 -4.4344191e-05 -0.00020520866 -0.00061940042 0.00069157651 -10.734071 0 1136100 -10.734071 -10.734071 4.2166255e-06 -4.4238999e-06 1.3516722e-05 3.5570547e-06 -10.734071 0 1136200 -10.734071 -10.734071 -1.1131118e-05 -8.8093525e-06 -1.2547348e-05 -1.2036652e-05 -10.734071 0 1136300 -10.734071 -10.734071 -1.4069079e-07 -3.2663482e-07 5.7653272e-08 -1.5309081e-07 -10.734071 0 1136372 -10.734071 -10.734071 -2.3647135e-07 -3.0586039e-07 -1.9041781e-07 -2.1313585e-07 -10.734071 0 Loop time of 4.73553 on 1 procs for 790 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7337905203 -10.734071089 -10.734071089 Force two-norm initial, final = 0.0630609 1.2201e-09 Force max component initial, final = 0.0587187 8.03856e-10 Final line search alpha, max atom move = 1 8.03856e-10 Iterations, force evaluations = 790 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1398 | 4.1398 | 4.1398 | 0.0 | 87.42 Neigh | 0.051444 | 0.051444 | 0.051444 | 0.0 | 1.09 Comm | 0.11861 | 0.11861 | 0.11861 | 0.0 | 2.50 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.042355 | 0.042355 | 0.042355 | 0.0 | 0.89 Other | | 0.3831 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 1136372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136372 -10.738888 -10.738888 -6.7016743 6.6767869 -5.116359 -21.665451 -10.738888 0 1136400 -10.73914 -10.73914 -0.4552998 -0.57592444 -0.43939726 -0.3505777 -10.73914 0 1136500 -10.739156 -10.739156 0.14533407 0.23811832 0.30397071 -0.10608682 -10.739156 0 1136600 -10.739156 -10.739156 0.059346091 0.07631908 0.042531737 0.059187457 -10.739156 0 1136700 -10.739156 -10.739156 0.014378989 -0.0058451126 0.020710858 0.028271222 -10.739156 0 1136800 -10.739156 -10.739156 0.00011698529 -5.6630142e-06 0.00024604616 0.00011057271 -10.739156 0 1136900 -10.739156 -10.739156 4.1302337e-05 9.5419886e-05 0.00013494463 -0.00010645751 -10.739156 0 1136915 -10.739156 -10.739156 -0.00010020544 0.00075288769 -0.00089554297 -0.00015796105 -10.739156 0 Loop time of 3.27876 on 1 procs for 543 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7388884748 -10.7391562523 -10.7391562523 Force two-norm initial, final = 0.0623768 3.14116e-06 Force max component initial, final = 0.056949 2.3536e-06 Final line search alpha, max atom move = 1 2.3536e-06 Iterations, force evaluations = 543 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5817 | 2.5817 | 2.5817 | 0.0 | 78.74 Neigh | 0.090932 | 0.090932 | 0.090932 | 0.0 | 2.77 Comm | 0.19114 | 0.19114 | 0.19114 | 0.0 | 5.83 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.03 Other | | 0.4138 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1136915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136915 -10.743366 -10.743366 -5.9137192 6.3269186 -5.3567145 -18.711362 -10.743366 0 1137000 -10.743564 -10.743564 -0.22931594 0.18163494 0.012839175 -0.88242194 -10.743564 0 1137100 -10.743568 -10.743568 0.0090497675 -0.21232111 0.17028198 0.069188433 -10.743568 0 1137200 -10.743568 -10.743568 -0.0011910949 0.030870906 0.0019802373 -0.036424428 -10.743568 0 1137300 -10.743568 -10.743568 -0.010790428 -0.0048181509 -0.011454819 -0.016098315 -10.743568 0 1137400 -10.743568 -10.743568 0.0068947587 0.00033324499 0.0099143517 0.010436679 -10.743568 0 1137500 -10.743568 -10.743568 -0.0010985302 0.0064224553 -0.0042201253 -0.0054979207 -10.743568 0 1137600 -10.743568 -10.743568 -0.0028781318 -0.0097199888 0.00136583 -0.00028023669 -10.743568 0 1137700 -10.743568 -10.743568 -0.0018084097 -0.0026497787 -0.0073949421 0.0046194916 -10.743568 0 1137800 -10.743568 -10.743568 -0.0025495645 4.6848114e-05 -0.0021069357 -0.0055886058 -10.743568 0 1137897 -10.743568 -10.743568 8.8730107e-05 7.1546242e-05 3.7104341e-05 0.00015753974 -10.743568 0 Loop time of 5.88984 on 1 procs for 982 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7433659174 -10.7435682206 -10.7435682206 Force two-norm initial, final = 0.0548957 4.77723e-07 Force max component initial, final = 0.0491704 4.1402e-07 Final line search alpha, max atom move = 1 4.1402e-07 Iterations, force evaluations = 982 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2506 | 5.2506 | 5.2506 | 0.0 | 89.15 Neigh | 0.050345 | 0.050345 | 0.050345 | 0.0 | 0.85 Comm | 0.13345 | 0.13345 | 0.13345 | 0.0 | 2.27 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0018904 | 0.0018904 | 0.0018904 | 0.0 | 0.03 Other | | 0.4533 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 1137897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137897 -10.746424 -10.746424 -3.9140772 6.0488725 -5.2119401 -12.579164 -10.746424 0 1137900 -10.746433 -10.746433 1.0102755 -4.6470984 5.48817 2.189755 -10.746433 0 1138000 -10.746517 -10.746517 -0.40080439 0.19893772 -0.99933623 -0.40201466 -10.746517 0 1138100 -10.746519 -10.746519 -0.18727836 -0.28478841 -0.33246951 0.055422829 -10.746519 0 1138200 -10.746519 -10.746519 -0.11606412 -0.10411557 0.033732312 -0.27780912 -10.746519 0 1138300 -10.746519 -10.746519 -0.026507059 -0.060340737 -0.053012842 0.033832402 -10.746519 0 1138400 -10.746519 -10.746519 -0.019283785 -0.012463657 -0.00054196087 -0.044845737 -10.746519 0 1138500 -10.746519 -10.746519 0.0084485464 0.0092190191 0.011951891 0.0041747294 -10.746519 0 1138600 -10.746519 -10.746519 -0.00066297508 -0.0009357195 -0.0009432574 -0.00010994834 -10.746519 0 1138700 -10.746519 -10.746519 0.0011933147 -0.00051434982 0.0027640033 0.0013302907 -10.746519 0 1138800 -10.746519 -10.746519 0.0011111435 0.00016799027 0.0021371903 0.0010282499 -10.746519 0 1138820 -10.746519 -10.746519 0.00017996119 0.00033992504 3.1314488e-06 0.00019682709 -10.746519 0 Loop time of 5.46967 on 1 procs for 923 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7464243444 -10.7465192435 -10.7465192435 Force two-norm initial, final = 0.0398677 1.25471e-06 Force max component initial, final = 0.0330482 8.92748e-07 Final line search alpha, max atom move = 1 8.92748e-07 Iterations, force evaluations = 923 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8299 | 4.8299 | 4.8299 | 0.0 | 88.30 Neigh | 0.0031352 | 0.0031352 | 0.0031352 | 0.0 | 0.06 Comm | 0.13063 | 0.13063 | 0.13063 | 0.0 | 2.39 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.01 Modify | 0.022248 | 0.022248 | 0.022248 | 0.0 | 0.41 Other | | 0.4834 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1138820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138820 -10.747274 -10.747274 -0.94098641 5.1715914 -4.6166459 -3.3779047 -10.747274 0 1138900 -10.747286 -10.747286 0.036348771 -0.1041917 0.075982421 0.13725559 -10.747286 0 1139000 -10.747287 -10.747287 0.011821727 0.04150719 0.025487971 -0.03152998 -10.747287 0 1139100 -10.747287 -10.747287 0.020408847 0.041116158 -0.048722824 0.068833205 -10.747287 0 1139200 -10.747287 -10.747287 -0.0011898904 0.003069112 -0.027445996 0.020807213 -10.747287 0 1139300 -10.747287 -10.747287 -0.041098121 -0.1106386 -0.06676823 0.054112467 -10.747287 0 1139400 -10.747287 -10.747287 -0.0017996629 -0.0024672401 -0.0018492335 -0.0010825151 -10.747287 0 1139443 -10.747287 -10.747287 0.00024617663 0.00043145867 0.00032923768 -2.2166449e-05 -10.747287 0 Loop time of 3.69634 on 1 procs for 623 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7472737488 -10.7472869566 -10.7472869566 Force two-norm initial, final = 0.0204356 1.58015e-06 Force max component initial, final = 0.0135849 1.13316e-06 Final line search alpha, max atom move = 1 1.13316e-06 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2728 | 3.2728 | 3.2728 | 0.0 | 88.54 Neigh | 0.0020738 | 0.0020738 | 0.0020738 | 0.0 | 0.06 Comm | 0.16108 | 0.16108 | 0.16108 | 0.0 | 4.36 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.03 Other | | 0.259 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139443 -10.745432 -10.745432 2.6773868 3.7023772 -3.5995668 7.92935 -10.745432 0 1139500 -10.74547 -10.74547 0.034554482 0.06111501 0.022770766 0.01977767 -10.74547 0 1139600 -10.745471 -10.745471 0.073815832 0.072153578 -0.01410072 0.16339464 -10.745471 0 1139700 -10.745471 -10.745471 0.040203689 0.012920747 0.017550356 0.090139964 -10.745471 0 1139800 -10.745471 -10.745471 0.0092846859 -0.1542839 0.36051487 -0.17837691 -10.745471 0 1139900 -10.745471 -10.745471 -0.024357513 -0.018750056 -0.023844547 -0.030477936 -10.745471 0 1140000 -10.745471 -10.745471 0.025395084 0.034074954 0.033828676 0.0082816219 -10.745471 0 1140100 -10.745471 -10.745471 -0.0027948686 -0.019197616 -0.0064933211 0.017306331 -10.745471 0 1140200 -10.745471 -10.745471 0.00047199719 -0.001491927 0.0019999861 0.00090793245 -10.745471 0 1140300 -10.745471 -10.745471 -0.0037410442 -0.0045732982 -0.0029136438 -0.0037361905 -10.745471 0 1140400 -10.745471 -10.745471 0.00090343367 0.0021017545 -0.00011339728 0.00072194374 -10.745471 0 1140498 -10.745471 -10.745471 4.7930222e-06 2.7823037e-05 -2.37064e-05 1.0262429e-05 -10.745471 0 Loop time of 6.27664 on 1 procs for 1055 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.745431824 -10.7454714012 -10.7454714012 Force two-norm initial, final = 0.0253716 2.30358e-07 Force max component initial, final = 0.0208282 7.30865e-08 Final line search alpha, max atom move = 0.5 3.65432e-08 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1737 | 5.1737 | 5.1737 | 0.0 | 82.43 Neigh | 0.023559 | 0.023559 | 0.023559 | 0.0 | 0.38 Comm | 0.31033 | 0.31033 | 0.31033 | 0.0 | 4.94 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.01 Modify | 0.022417 | 0.022417 | 0.022417 | 0.0 | 0.36 Other | | 0.7463 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1140498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140498 -10.740993 -10.740993 6.3118478 1.8369818 -2.3396536 19.438215 -10.740993 0 1140500 -10.741003 -10.741003 0.2806431 1.3100443 1.7214737 -2.1895887 -10.741003 0 1140600 -10.741186 -10.741186 -0.18435076 -0.41962676 -0.61468221 0.48125669 -10.741186 0 1140700 -10.74119 -10.74119 -0.16362375 -0.072377145 -0.23873887 -0.17975525 -10.74119 0 1140800 -10.741191 -10.741191 -0.031806332 -0.14677734 0.086385644 -0.035027301 -10.741191 0 1140900 -10.741191 -10.741191 0.0026511958 0.0028158123 -0.0046471514 0.0097849266 -10.741191 0 1141000 -10.741191 -10.741191 0.0068780517 0.0093325132 0.0070112828 0.0042903591 -10.741191 0 1141100 -10.741191 -10.741191 0.0029022456 0.00086875175 0.0042961875 0.0035417976 -10.741191 0 1141200 -10.741191 -10.741191 0.00017577843 0.00016943751 0.00011613613 0.00024176166 -10.741191 0 1141201 -10.741191 -10.741191 -0.00014855239 -2.843197e-05 0.00011158077 -0.00052880596 -10.741191 0 Loop time of 4.19548 on 1 procs for 703 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7409926008 -10.7411910995 -10.7411910995 Force two-norm initial, final = 0.0529525 1.68615e-06 Force max component initial, final = 0.0510638 1.38906e-06 Final line search alpha, max atom move = 1 1.38906e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.442 | 3.442 | 3.442 | 0.0 | 82.04 Neigh | 0.066478 | 0.066478 | 0.066478 | 0.0 | 1.58 Comm | 0.16396 | 0.16396 | 0.16396 | 0.0 | 3.91 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0013711 | 0.0013711 | 0.0013711 | 0.0 | 0.03 Other | | 0.5214 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1141201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141201 -10.734615 -10.734615 9.2808664 -0.079688117 -1.0971958 29.019483 -10.734615 0 1141300 -10.735033 -10.735033 0.029269525 0.42159429 -0.055724023 -0.27806169 -10.735033 0 1141400 -10.735035 -10.735035 0.066557504 0.04300244 0.048004597 0.10866547 -10.735035 0 1141500 -10.735035 -10.735035 0.1515471 0.15252129 0.20189883 0.10022118 -10.735035 0 1141600 -10.735036 -10.735036 0.0047253333 -0.00034146956 0.0049719707 0.0095454987 -10.735036 0 1141700 -10.735036 -10.735036 0.0017814747 0.0017464491 0.0019274719 0.0016705031 -10.735036 0 1141800 -10.735036 -10.735036 -9.4939293e-05 0.00018682792 -0.00086713646 0.00039549066 -10.735036 0 1141900 -10.735036 -10.735036 -0.00043712296 6.1889445e-06 -0.00054938012 -0.00076817771 -10.735036 0 1142000 -10.735036 -10.735036 -0.00015046691 -0.0001007678 -9.1845095e-05 -0.00025878783 -10.735036 0 1142100 -10.735036 -10.735036 1.2265829e-05 2.2581057e-05 2.3982242e-05 -9.765812e-06 -10.735036 0 1142150 -10.735036 -10.735036 6.6471429e-05 7.3689438e-05 7.417632e-05 5.1548529e-05 -10.735036 0 Loop time of 5.67404 on 1 procs for 949 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7346153766 -10.7350357266 -10.7350357266 Force two-norm initial, final = 0.0781975 3.07297e-07 Force max component initial, final = 0.0762509 1.94968e-07 Final line search alpha, max atom move = 1 1.94968e-07 Iterations, force evaluations = 949 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8055 | 4.8055 | 4.8055 | 0.0 | 84.69 Neigh | 0.027839 | 0.027839 | 0.027839 | 0.0 | 0.49 Comm | 0.24632 | 0.24632 | 0.24632 | 0.0 | 4.34 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.01 Modify | 0.0019195 | 0.0019195 | 0.0019195 | 0.0 | 0.03 Other | | 0.5922 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1142150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142150 -10.727211 -10.727211 11.162743 -1.7054278 -0.087792705 35.281449 -10.727211 0 1142200 -10.727786 -10.727786 2.9403797 0.080308641 2.944979 5.7958515 -10.727786 0 1142300 -10.727812 -10.727812 -0.20046151 -0.23287659 -0.088214561 -0.28029337 -10.727812 0 1142400 -10.727812 -10.727812 -0.041949876 -0.012341772 -0.12580615 0.012298289 -10.727812 0 1142500 -10.727812 -10.727812 0.0090594393 0.0095725337 -0.0047752219 0.022381006 -10.727812 0 1142600 -10.727812 -10.727812 0.005119472 0.0067097168 0.0083149198 0.00033377943 -10.727812 0 1142700 -10.727812 -10.727812 0.0019852462 0.0030871608 0.0016446827 0.0012238952 -10.727812 0 1142800 -10.727812 -10.727812 0.0032308699 0.00122595 0.0029852801 0.0054813796 -10.727812 0 1142900 -10.727812 -10.727812 -0.020958297 -0.023629853 -0.022135381 -0.017109658 -10.727812 0 1143000 -10.727812 -10.727812 0.00016550669 -0.0025908386 -0.00062543816 0.0037127968 -10.727812 0 1143100 -10.727812 -10.727812 0.00021124316 0.00035431353 8.7263531e-05 0.00019215241 -10.727812 0 1143178 -10.727812 -10.727812 -2.9108077e-05 -5.0974248e-05 0.00010005293 -0.00013640291 -10.727812 0 Loop time of 6.21254 on 1 procs for 1028 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.727211201 -10.7278121496 -10.7278121496 Force two-norm initial, final = 0.0950855 4.6538e-07 Force max component initial, final = 0.0927363 3.58497e-07 Final line search alpha, max atom move = 1 3.58497e-07 Iterations, force evaluations = 1028 2051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3547 | 5.3547 | 5.3547 | 0.0 | 86.19 Neigh | 0.11084 | 0.11084 | 0.11084 | 0.0 | 1.78 Comm | 0.16004 | 0.16004 | 0.16004 | 0.0 | 2.58 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.01 Modify | 0.0020411 | 0.0020411 | 0.0020411 | 0.0 | 0.03 Other | | 0.5846 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1143178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143178 -10.719599 -10.719599 11.906363 -2.8378152 0.59936909 37.957536 -10.719599 0 1143200 -10.720207 -10.720207 -0.33840598 -0.7607698 -0.46254492 0.20809678 -10.720207 0 1143300 -10.720279 -10.720279 0.078798664 0.15198782 -0.036420981 0.12082916 -10.720279 0 1143400 -10.72028 -10.72028 0.0084986998 0.017305889 -0.0087812988 0.01697151 -10.72028 0 1143500 -10.72028 -10.72028 0.011990378 -0.026083689 0.029973311 0.032081511 -10.72028 0 1143600 -10.72028 -10.72028 0.00016935754 0.00077605974 0.00083427198 -0.0011022591 -10.72028 0 1143700 -10.72028 -10.72028 -6.3894777e-05 -0.00010561204 -0.00011203653 2.5964246e-05 -10.72028 0 1143713 -10.72028 -10.72028 2.5806118e-05 6.3866312e-05 6.6703818e-05 -5.3151776e-05 -10.72028 0 Loop time of 3.24566 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7195994533 -10.7202797598 -10.7202797598 Force two-norm initial, final = 0.102447 3.04622e-07 Force max component initial, final = 0.0998125 1.75474e-07 Final line search alpha, max atom move = 1 1.75474e-07 Iterations, force evaluations = 535 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7774 | 2.7774 | 2.7774 | 0.0 | 85.57 Neigh | 0.095521 | 0.095521 | 0.095521 | 0.0 | 2.94 Comm | 0.13838 | 0.13838 | 0.13838 | 0.0 | 4.26 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.03 Other | | 0.2331 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 26 Dangerous builds = 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 : 1143713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143713 -10.712351 -10.712351 11.614215 -3.6979413 0.98215857 37.558429 -10.712351 0 1143800 -10.713 -10.713 0.90149756 1.1908582 2.1090223 -0.59538774 -10.713 0 1143900 -10.713004 -10.713004 0.081571937 -0.11483542 0.27172879 0.087822439 -10.713004 0 1144000 -10.71301 -10.71301 0.0022374133 0.020063535 -0.35209822 0.33874692 -10.71301 0 1144100 -10.71301 -10.71301 -0.0061506568 -0.012327127 -0.0045014733 -0.0016233699 -10.71301 0 1144200 -10.71301 -10.71301 -0.00055672135 -0.00019423593 -0.0022076567 0.00073172858 -10.71301 0 1144243 -10.71301 -10.71301 -0.00019650544 -0.00033434549 -0.00061065016 0.00035547931 -10.71301 0 Loop time of 3.20255 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7123511421 -10.7130096834 -10.7130096834 Force two-norm initial, final = 0.101573 2.06597e-06 Force max component initial, final = 0.0988094 1.60717e-06 Final line search alpha, max atom move = 1 1.60717e-06 Iterations, force evaluations = 530 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4232 | 2.4232 | 2.4232 | 0.0 | 75.67 Neigh | 0.032116 | 0.032116 | 0.032116 | 0.0 | 1.00 Comm | 0.17465 | 0.17465 | 0.17465 | 0.0 | 5.45 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.03 Other | | 0.5714 | | | 17.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 22 Dangerous builds = 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 : 1144243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144243 -10.715618 -10.715618 -3.768514 -0.57900714 1.6283181 -12.354853 -10.715618 0 1144300 -10.715697 -10.715697 0.082102263 -0.53163451 -0.42065764 1.1985989 -10.715697 0 1144400 -10.715702 -10.715702 0.094942418 0.46969708 0.26850625 -0.45337607 -10.715702 0 1144500 -10.715702 -10.715702 0.023661797 0.056898572 -0.078922203 0.093009023 -10.715702 0 1144600 -10.715702 -10.715702 0.037577921 0.060817986 0.11581349 -0.063897713 -10.715702 0 1144700 -10.715702 -10.715702 -0.018664526 -0.035521693 -0.0061286692 -0.014343216 -10.715702 0 1144800 -10.715702 -10.715702 6.1692612e-05 4.4669513e-05 -0.00012537389 0.00026578221 -10.715702 0 1144895 -10.715702 -10.715702 7.5551563e-06 -1.0683173e-06 1.9730143e-05 4.0036435e-06 -10.715702 0 Loop time of 3.90654 on 1 procs for 652 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7156182935 -10.7157024051 -10.7157024051 Force two-norm initial, final = 0.0335941 8.20129e-08 Force max component initial, final = 0.0325191 5.19211e-08 Final line search alpha, max atom move = 1 5.19211e-08 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4624 | 3.4624 | 3.4624 | 0.0 | 88.63 Neigh | 0.0063431 | 0.0063431 | 0.0063431 | 0.0 | 0.16 Comm | 0.10508 | 0.10508 | 0.10508 | 0.0 | 2.69 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.03 Other | | 0.3312 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 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 : 1144895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144895 -10.708627 -10.708627 10.381647 -4.433052 1.5161344 34.061858 -10.708627 0 1144900 -10.708973 -10.708973 -21.009038 -18.663514 -19.702054 -24.661546 -10.708973 0 1145000 -10.709156 -10.709156 -0.26651911 -0.8912946 0.45350276 -0.36176549 -10.709156 0 1145100 -10.709172 -10.709172 -0.035333872 0.075189097 -0.015016705 -0.16617401 -10.709172 0 1145200 -10.709172 -10.709172 0.027784454 0.033557959 -0.18108666 0.23088206 -10.709172 0 1145300 -10.709172 -10.709172 0.00015798826 0.0059931285 0.0047452128 -0.010264377 -10.709172 0 1145400 -10.709172 -10.709172 0.00076268186 0.0040578179 -0.00035934545 -0.0014104269 -10.709172 0 1145500 -10.709172 -10.709172 -0.00011356983 -0.00024927171 -0.00016378813 7.2350344e-05 -10.709172 0 1145522 -10.709172 -10.709172 0.00017772589 0.0004247391 0.00045650515 -0.0003480666 -10.709172 0 Loop time of 3.795 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7086270585 -10.7091722166 -10.7091722166 Force two-norm initial, final = 0.0924849 2.13904e-06 Force max component initial, final = 0.0896381 1.20181e-06 Final line search alpha, max atom move = 1 1.20181e-06 Iterations, force evaluations = 627 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2985 | 3.2985 | 3.2985 | 0.0 | 86.92 Neigh | 0.052635 | 0.052635 | 0.052635 | 0.0 | 1.39 Comm | 0.11726 | 0.11726 | 0.11726 | 0.0 | 3.09 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0013249 | 0.0013249 | 0.0013249 | 0.0 | 0.03 Other | | 0.325 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 22 Dangerous builds = 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 : 1145522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145522 -10.702986 -10.702986 9.1373184 -4.0536225 1.2662086 30.199369 -10.702986 0 1145600 -10.703417 -10.703417 0.011996582 -0.00049900449 -0.012066735 0.048555485 -10.703417 0 1145700 -10.703421 -10.703421 -0.088884982 -0.043616867 -0.02768702 -0.19535106 -10.703421 0 1145800 -10.703422 -10.703422 -0.03045733 -0.052014676 -0.052997094 0.01363978 -10.703422 0 1145900 -10.703422 -10.703422 -0.097890234 -0.03052303 -0.12618853 -0.13695915 -10.703422 0 1146000 -10.703422 -10.703422 0.00047564913 -0.001883974 0.0010960706 0.0022148508 -10.703422 0 1146033 -10.703422 -10.703422 -0.00076090646 -0.00089704005 -0.0009713229 -0.00041435643 -10.703422 0 Loop time of 3.09108 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 = -10.7029857963 -10.7034215957 -10.7034215957 Force two-norm initial, final = 0.0820603 3.68859e-06 Force max component initial, final = 0.0795092 2.55822e-06 Final line search alpha, max atom move = 1 2.55822e-06 Iterations, force evaluations = 511 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6211 | 2.6211 | 2.6211 | 0.0 | 84.80 Neigh | 0.051346 | 0.051346 | 0.051346 | 0.0 | 1.66 Comm | 0.096606 | 0.096606 | 0.096606 | 0.0 | 3.13 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.03 Other | | 0.3208 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 20 Dangerous builds = 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 : 1146033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146033 -10.698244 -10.698244 7.6470494 -3.695667 0.90590957 25.730906 -10.698244 0 1146100 -10.698555 -10.698555 -0.40967273 -0.29571687 -0.21252631 -0.720775 -10.698555 0 1146200 -10.69856 -10.69856 0.041755718 0.17362836 0.0092184905 -0.057579696 -10.69856 0 1146300 -10.69856 -10.69856 -0.066339701 -0.094474531 -0.072176968 -0.032367603 -10.69856 0 1146400 -10.698561 -10.698561 0.014621608 -0.08138311 -0.026325006 0.15157294 -10.698561 0 1146500 -10.698561 -10.698561 0.00037561249 0.00021441607 0.00070941657 0.00020300483 -10.698561 0 1146514 -10.698561 -10.698561 0.0001279405 9.6457836e-05 -6.451131e-05 0.00035187498 -10.698561 0 Loop time of 2.91698 on 1 procs for 481 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6982435381 -10.6985605877 -10.6985605877 Force two-norm initial, final = 0.0699904 9.97074e-07 Force max component initial, final = 0.0677728 9.26787e-07 Final line search alpha, max atom move = 1 9.26787e-07 Iterations, force evaluations = 481 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2982 | 2.2982 | 2.2982 | 0.0 | 78.79 Neigh | 0.049507 | 0.049507 | 0.049507 | 0.0 | 1.70 Comm | 0.157 | 0.157 | 0.157 | 0.0 | 5.38 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.02127 | 0.02127 | 0.02127 | 0.0 | 0.73 Other | | 0.3908 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 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 : 1146514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146514 -10.694436 -10.694436 6.6267229 -2.6412194 1.1437475 21.377641 -10.694436 0 1146600 -10.694651 -10.694651 0.41699458 0.76366239 -0.38134433 0.86866568 -10.694651 0 1146700 -10.694654 -10.694654 -0.012794224 -0.090646337 0.088684444 -0.036420778 -10.694654 0 1146800 -10.694654 -10.694654 0.022520142 0.01303985 0.032984902 0.021535674 -10.694654 0 1146900 -10.694654 -10.694654 -0.0040200044 -0.010259255 -0.011230137 0.0094293789 -10.694654 0 1146978 -10.694654 -10.694654 0.00049847214 0.00019593311 0.00068689356 0.00061258973 -10.694654 0 Loop time of 2.80324 on 1 procs for 464 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6944359555 -10.6946537064 -10.6946537064 Force two-norm initial, final = 0.0580229 3.25962e-06 Force max component initial, final = 0.0563266 1.81034e-06 Final line search alpha, max atom move = 1 1.81034e-06 Iterations, force evaluations = 464 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4678 | 2.4678 | 2.4678 | 0.0 | 88.03 Neigh | 0.043014 | 0.043014 | 0.043014 | 0.0 | 1.53 Comm | 0.057721 | 0.057721 | 0.057721 | 0.0 | 2.06 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.03 Other | | 0.2337 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 1146978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146978 -10.691576 -10.691576 5.2479233 -1.8140753 0.89895635 16.658889 -10.691576 0 1147000 -10.691696 -10.691696 -0.066263261 0.041549227 -0.34556846 0.10522945 -10.691696 0 1147100 -10.691708 -10.691708 0.0025729273 0.051244992 0.062902244 -0.10642845 -10.691708 0 1147200 -10.691708 -10.691708 0.016473564 0.0061696662 0.0001478818 0.043103143 -10.691708 0 1147300 -10.691708 -10.691708 0.0049073691 -0.0036477968 0.012607961 0.0057619429 -10.691708 0 1147400 -10.691708 -10.691708 -0.00021750278 -0.00028277355 -0.00037140674 1.6719504e-06 -10.691708 0 1147467 -10.691708 -10.691708 1.0106883e-05 2.726575e-05 4.8688451e-05 -4.5633553e-05 -10.691708 0 Loop time of 2.94147 on 1 procs for 489 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.691576075 -10.6917084479 -10.6917084479 Force two-norm initial, final = 0.0451232 3.18552e-07 Force max component initial, final = 0.0439071 1.28354e-07 Final line search alpha, max atom move = 1 1.28354e-07 Iterations, force evaluations = 489 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5138 | 2.5138 | 2.5138 | 0.0 | 85.46 Neigh | 0.021699 | 0.021699 | 0.021699 | 0.0 | 0.74 Comm | 0.038116 | 0.038116 | 0.038116 | 0.0 | 1.30 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.03 Other | | 0.3668 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 1147467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147467 -10.689625 -10.689625 3.1859409 -1.9522452 0.47003017 11.040038 -10.689625 0 1147500 -10.689683 -10.689683 -0.17873318 -0.17616026 -0.16918435 -0.19085492 -10.689683 0 1147600 -10.689686 -10.689686 -0.13573594 -0.054460036 0.01097793 -0.36372573 -10.689686 0 1147700 -10.689686 -10.689686 -0.076988664 -0.072624953 -0.083823246 -0.074517793 -10.689686 0 1147800 -10.689686 -10.689686 -0.018258274 -0.034298312 -0.029063396 0.0085868865 -10.689686 0 1147900 -10.689686 -10.689686 0.0042089831 -0.00052090164 0.0083202543 0.0048275966 -10.689686 0 1148000 -10.689686 -10.689686 4.3453506e-05 0.00023570066 0.000126538 -0.00023187815 -10.689686 0 1148060 -10.689686 -10.689686 2.9479799e-06 6.8486535e-05 -2.9003593e-05 -3.0639002e-05 -10.689686 0 Loop time of 3.53595 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6896252895 -10.6896858773 -10.6896858773 Force two-norm initial, final = 0.0301867 2.12677e-07 Force max component initial, final = 0.029105 1.80586e-07 Final line search alpha, max atom move = 1 1.80586e-07 Iterations, force evaluations = 593 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2463 | 3.2463 | 3.2463 | 0.0 | 91.81 Neigh | 0.0032878 | 0.0032878 | 0.0032878 | 0.0 | 0.09 Comm | 0.098715 | 0.098715 | 0.098715 | 0.0 | 2.79 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.03 Other | | 0.1863 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 1148060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148060 -10.688549 -10.688549 2.0689176 -0.83145817 0.48735256 6.5508583 -10.688549 0 1148100 -10.688569 -10.688569 -0.067983446 -0.10399297 -0.10648286 0.0065254867 -10.688569 0 1148200 -10.68857 -10.68857 -0.0079513046 -0.0045951991 -0.0036232793 -0.015635436 -10.68857 0 1148300 -10.68857 -10.68857 -0.0085295641 0.0075356689 -0.025436739 -0.0076876223 -10.68857 0 1148400 -10.68857 -10.68857 -0.0012365938 -0.0021061501 -0.0020378851 0.00043425392 -10.68857 0 1148500 -10.68857 -10.68857 7.169054e-06 3.9886631e-06 8.0472422e-06 9.4712568e-06 -10.68857 0 1148523 -10.68857 -10.68857 -1.3117911e-05 -5.7776652e-05 -5.2317909e-05 7.0740828e-05 -10.68857 0 Loop time of 2.77258 on 1 procs for 463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6885487647 -10.6885696118 -10.6885696118 Force two-norm initial, final = 0.0177952 2.80755e-07 Force max component initial, final = 0.0172729 1.86526e-07 Final line search alpha, max atom move = 1 1.86526e-07 Iterations, force evaluations = 463 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4299 | 2.4299 | 2.4299 | 0.0 | 87.64 Neigh | 0.02249 | 0.02249 | 0.02249 | 0.0 | 0.81 Comm | 0.077684 | 0.077684 | 0.077684 | 0.0 | 2.80 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.03 Other | | 0.2414 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 1148523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148523 -10.688341 -10.688341 0.58154878 -0.1512149 0.24750569 1.6483555 -10.688341 0 1148600 -10.688343 -10.688343 -0.0037378966 -0.02525924 -0.0059878843 0.020033435 -10.688343 0 1148700 -10.688343 -10.688343 -0.0012440093 -0.0052220438 -0.0038679041 0.00535792 -10.688343 0 1148800 -10.688343 -10.688343 -0.0054268936 -0.036574909 0.001284953 0.019009275 -10.688343 0 1148900 -10.688343 -10.688343 -0.0030630958 -0.00045277782 -0.0019449005 -0.0067916092 -10.688343 0 1149000 -10.688343 -10.688343 9.9283952e-05 8.1288019e-05 0.00011485067 0.00010171317 -10.688343 0 1149100 -10.688343 -10.688343 -5.2409797e-07 -1.337784e-06 -1.0202476e-06 7.8573764e-07 -10.688343 0 1149200 -10.688343 -10.688343 9.0648024e-09 3.5832867e-08 3.2159625e-08 -4.0798084e-08 -10.688343 0 1149280 -10.688343 -10.688343 -5.4679213e-10 -1.2859181e-09 -7.9359005e-10 4.3913179e-10 -10.688343 0 Loop time of 4.48447 on 1 procs for 757 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6883406879 -10.6883430516 -10.6883430516 Force two-norm initial, final = 0.00454486 4.24028e-12 Force max component initial, final = 0.00434672 3.39108e-12 Final line search alpha, max atom move = 1 3.39108e-12 Iterations, force evaluations = 757 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8406 | 3.8406 | 3.8406 | 0.0 | 85.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14886 | 0.14886 | 0.14886 | 0.0 | 3.32 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0014415 | 0.0014415 | 0.0014415 | 0.0 | 0.03 Other | | 0.4933 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149280 -10.688993 -10.688993 -1.0718016 0.46957777 -0.16224452 -3.5227382 -10.688993 0 1149300 -10.688999 -10.688999 -0.044934066 -0.055663858 -0.13379017 0.054651828 -10.688999 0 1149400 -10.689 -10.689 -0.048994715 0.010815565 -0.15418506 -0.0036146464 -10.689 0 1149500 -10.689 -10.689 -0.0058223677 -0.012995989 -0.028433875 0.023962761 -10.689 0 1149600 -10.689 -10.689 0.00028992937 -0.00080716377 0.00034788385 0.001329068 -10.689 0 1149685 -10.689 -10.689 8.4149851e-05 -9.9528365e-06 5.3285099e-05 0.00020911729 -10.689 0 Loop time of 2.40532 on 1 procs for 405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6889927797 -10.6889999889 -10.6889999889 Force two-norm initial, final = 0.00959347 5.99946e-07 Force max component initial, final = 0.00928973 5.51458e-07 Final line search alpha, max atom move = 1 5.51458e-07 Iterations, force evaluations = 405 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0925 | 2.0925 | 2.0925 | 0.0 | 86.99 Neigh | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.04 Comm | 0.10408 | 0.10408 | 0.10408 | 0.0 | 4.33 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.03 Other | | 0.2068 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149685 -10.69051 -10.69051 -2.387815 1.3013811 -0.34040617 -8.1244199 -10.69051 0 1149700 -10.690539 -10.690539 -0.13584894 -0.53206073 -0.23155409 0.356068 -10.690539 0 1149800 -10.690545 -10.690545 -0.15737078 -0.17760332 -0.49613004 0.20162101 -10.690545 0 1149900 -10.690546 -10.690546 0.059424119 0.073584955 0.13307121 -0.028383807 -10.690546 0 1150000 -10.690546 -10.690546 -0.024361675 -0.01100585 -0.032192725 -0.029886451 -10.690546 0 1150100 -10.690546 -10.690546 0.00087614055 -0.00015919966 -0.00053316768 0.003320789 -10.690546 0 1150200 -10.690546 -10.690546 -0.00055718831 0.0032055343 0.0019620804 -0.0068391797 -10.690546 0 1150300 -10.690546 -10.690546 6.6521396e-05 -0.00037316262 -0.00074190186 0.0013146287 -10.690546 0 1150400 -10.690546 -10.690546 -5.1347491e-05 7.5695216e-05 -0.00023318083 3.4431441e-06 -10.690546 0 1150465 -10.690546 -10.690546 2.2070419e-05 5.0368021e-05 8.9153266e-06 6.9279097e-06 -10.690546 0 Loop time of 4.63762 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.690510123 -10.6905459939 -10.6905459939 Force two-norm initial, final = 0.0221563 1.5485e-07 Force max component initial, final = 0.0214235 1.32797e-07 Final line search alpha, max atom move = 1 1.32797e-07 Iterations, force evaluations = 780 1557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0892 | 4.0892 | 4.0892 | 0.0 | 88.17 Neigh | 0.022571 | 0.022571 | 0.022571 | 0.0 | 0.49 Comm | 0.10916 | 0.10916 | 0.10916 | 0.0 | 2.35 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0015414 | 0.0015414 | 0.0015414 | 0.0 | 0.03 Other | | 0.4149 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150465 -10.692934 -10.692934 -4.0116 1.7201531 -0.65198147 -13.102972 -10.692934 0 1150500 -10.693019 -10.693019 -1.4202482 0.781276 -3.2110797 -1.830941 -10.693019 0 1150600 -10.693024 -10.693024 0.031260802 0.087771669 0.041750424 -0.035739689 -10.693024 0 1150700 -10.693025 -10.693025 -0.019959591 -0.027041313 -0.048818172 0.015980713 -10.693025 0 1150800 -10.693025 -10.693025 0.021366783 0.018997026 0.015141435 0.029961886 -10.693025 0 1150900 -10.693025 -10.693025 0.0045892979 -0.0012349686 -0.0094996979 0.02450256 -10.693025 0 1151000 -10.693025 -10.693025 0.00026158804 0.00039724329 0.00051011994 -0.0001225991 -10.693025 0 1151100 -10.693025 -10.693025 -4.7198675e-06 5.6346455e-05 -4.1716789e-05 -2.8789269e-05 -10.693025 0 1151200 -10.693025 -10.693025 4.8978838e-06 1.1246992e-05 1.7253219e-06 1.7213376e-06 -10.693025 0 1151233 -10.693025 -10.693025 4.0407292e-06 1.0897292e-07 7.4402272e-06 4.5729876e-06 -10.693025 0 Loop time of 4.60228 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6929338389 -10.6930246605 -10.6930246605 Force two-norm initial, final = 0.0355655 2.31544e-08 Force max component initial, final = 0.034547 1.96131e-08 Final line search alpha, max atom move = 1 1.96131e-08 Iterations, force evaluations = 768 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6931 | 3.6931 | 3.6931 | 0.0 | 80.25 Neigh | 0.066439 | 0.066439 | 0.066439 | 0.0 | 1.44 Comm | 0.2193 | 0.2193 | 0.2193 | 0.0 | 4.77 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0015302 | 0.0015302 | 0.0015302 | 0.0 | 0.03 Other | | 0.6216 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 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 : 1151233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151233 -10.696286 -10.696286 -5.5941416 1.8899611 -1.0021127 -17.670273 -10.696286 0 1151300 -10.696442 -10.696442 0.31395491 0.31966498 0.68115408 -0.058954317 -10.696442 0 1151400 -10.696448 -10.696448 0.48641405 0.34838393 0.20787178 0.90298644 -10.696448 0 1151500 -10.696449 -10.696449 0.00021417648 -0.031410121 -0.093324682 0.12537733 -10.696449 0 1151600 -10.696449 -10.696449 -0.0061293835 -0.0025597018 -0.060057242 0.044228793 -10.696449 0 1151700 -10.696449 -10.696449 0.034630959 -0.011199636 0.04558623 0.069506282 -10.696449 0 1151800 -10.696449 -10.696449 0.015249674 -0.0022803361 0.011888037 0.036141322 -10.696449 0 1151900 -10.696449 -10.696449 0.014074372 0.023877957 -0.004252981 0.022598141 -10.696449 0 1152000 -10.696449 -10.696449 0.0015293163 0.00054561747 0.0002162349 0.0038260965 -10.696449 0 1152100 -10.696449 -10.696449 -0.00053366244 0.00029967148 0.00011089083 -0.0020115496 -10.696449 0 1152200 -10.696449 -10.696449 2.4116479e-05 -1.7657913e-05 -3.6947169e-05 0.00012695452 -10.696449 0 1152277 -10.696449 -10.696449 -0.00011404092 -7.1135969e-05 -6.0966331e-05 -0.00021002045 -10.696449 0 Loop time of 6.29143 on 1 procs for 1044 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6962860282 -10.6964493727 -10.6964493727 Force two-norm initial, final = 0.0478488 6.07117e-07 Force max component initial, final = 0.0465791 5.53614e-07 Final line search alpha, max atom move = 1 5.53614e-07 Iterations, force evaluations = 1044 2085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4376 | 5.4376 | 5.4376 | 0.0 | 86.43 Neigh | 0.052527 | 0.052527 | 0.052527 | 0.0 | 0.83 Comm | 0.19261 | 0.19261 | 0.19261 | 0.0 | 3.06 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.01 Modify | 0.0020218 | 0.0020218 | 0.0020218 | 0.0 | 0.03 Other | | 0.6063 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1152277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152277 -10.700574 -10.700574 -6.6074587 2.5612399 -0.94959801 -21.434018 -10.700574 0 1152300 -10.700792 -10.700792 -0.27216083 -0.076996797 -1.2594555 0.51996985 -10.700792 0 1152400 -10.700815 -10.700815 -0.63604667 -0.38894578 -0.28896447 -1.2302298 -10.700815 0 1152500 -10.70082 -10.70082 0.15879656 0.16969157 -0.2126346 0.51933273 -10.70082 0 1152600 -10.700821 -10.700821 -0.29122888 -0.22363637 -0.40469927 -0.24535099 -10.700821 0 1152700 -10.700822 -10.700822 0.0067385941 0.0059642773 0.023827149 -0.0095756439 -10.700822 0 1152800 -10.700822 -10.700822 0.001266957 0.0035861809 -0.002651948 0.002866638 -10.700822 0 1152900 -10.700822 -10.700822 2.8179398e-05 2.9633851e-05 6.1949724e-05 -7.0453809e-06 -10.700822 0 1152941 -10.700822 -10.700822 -1.5223289e-07 -3.0787989e-07 -8.0307192e-07 6.5425314e-07 -10.700822 0 Loop time of 4.05421 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7005735908 -10.7008221918 -10.7008221918 Force two-norm initial, final = 0.0581189 4.89099e-09 Force max component initial, final = 0.0564843 2.11568e-09 Final line search alpha, max atom move = 1 2.11568e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2849 | 3.2849 | 3.2849 | 0.0 | 81.02 Neigh | 0.10869 | 0.10869 | 0.10869 | 0.0 | 2.68 Comm | 0.15542 | 0.15542 | 0.15542 | 0.0 | 3.83 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.021556 | 0.021556 | 0.021556 | 0.0 | 0.53 Other | | 0.4834 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1152941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152941 -10.705764 -10.705764 -7.6986789 3.105813 -1.0290416 -25.172808 -10.705764 0 1153000 -10.706089 -10.706089 -1.5266069 0.25007188 -0.47444347 -4.3554493 -10.706089 0 1153100 -10.706107 -10.706107 0.6712746 1.3005916 0.13330546 0.5799267 -10.706107 0 1153200 -10.70611 -10.70611 -0.069941182 -0.27182669 0.053847404 0.0081557412 -10.70611 0 1153300 -10.706112 -10.706112 0.017408175 -0.0023288249 -0.015103573 0.069656924 -10.706112 0 1153400 -10.706112 -10.706112 -0.0020293288 -0.010187256 0.00081738183 0.0032818876 -10.706112 0 1153500 -10.706112 -10.706112 0.0029169905 0.0043872716 0.0016942443 0.0026694554 -10.706112 0 1153600 -10.706112 -10.706112 -0.00014646358 0.00023175492 0.00027938366 -0.00095052932 -10.706112 0 1153647 -10.706112 -10.706112 -1.6208994e-08 -4.8013655e-06 4.4375114e-06 3.1522706e-07 -10.706112 0 Loop time of 4.26193 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7057638188 -10.706112084 -10.706112084 Force two-norm initial, final = 0.0682799 5.22884e-08 Force max component initial, final = 0.0663146 1.26428e-08 Final line search alpha, max atom move = 0.5 6.32139e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4274 | 3.4274 | 3.4274 | 0.0 | 80.42 Neigh | 0.086988 | 0.086988 | 0.086988 | 0.0 | 2.04 Comm | 0.19278 | 0.19278 | 0.19278 | 0.0 | 4.52 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.021827 | 0.021827 | 0.021827 | 0.0 | 0.51 Other | | 0.5327 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1153647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153647 -10.71179 -10.71179 -8.7082717 3.5163878 -1.2943501 -28.346853 -10.71179 0 1153700 -10.712223 -10.712223 -2.2186742 -2.5245758 -6.0072954 1.8758485 -10.712223 0 1153800 -10.712237 -10.712237 0.12667425 0.1262945 0.14597851 0.10774974 -10.712237 0 1153900 -10.712238 -10.712238 0.022423146 0.1386581 -0.016750163 -0.054638503 -10.712238 0 1154000 -10.712238 -10.712238 0.019175429 -0.46390883 0.18313783 0.33829729 -10.712238 0 1154100 -10.712238 -10.712238 0.015648327 0.0045458475 0.025472097 0.016927037 -10.712238 0 1154200 -10.712238 -10.712238 -0.0032465134 0.008320753 -0.01824241 0.00018211699 -10.712238 0 1154300 -10.712238 -10.712238 -0.021909785 -0.028284174 -0.014538367 -0.022906816 -10.712238 0 1154399 -10.712238 -10.712238 7.2766133e-06 4.4392423e-05 -3.4789751e-05 1.2227168e-05 -10.712238 0 Loop time of 4.56437 on 1 procs for 752 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7117900184 -10.7122381222 -10.7122381222 Force two-norm initial, final = 0.0769129 2.90629e-07 Force max component initial, final = 0.0746472 1.16839e-07 Final line search alpha, max atom move = 1 1.16839e-07 Iterations, force evaluations = 752 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9881 | 3.9881 | 3.9881 | 0.0 | 87.38 Neigh | 0.073974 | 0.073974 | 0.073974 | 0.0 | 1.62 Comm | 0.10912 | 0.10912 | 0.10912 | 0.0 | 2.39 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0015104 | 0.0015104 | 0.0015104 | 0.0 | 0.03 Other | | 0.3914 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154399 -10.718509 -10.718509 -9.4462023 3.4892062 -1.2749379 -30.552875 -10.718509 0 1154400 -10.718531 -10.718531 4.4688102 7.4028833 5.4995876 0.50395974 -10.718531 0 1154500 -10.719032 -10.719032 -0.43900724 -0.39405621 -0.91715295 -0.0058125443 -10.719032 0 1154600 -10.719037 -10.719037 0.012020271 0.0032899777 0.00040408298 0.032366752 -10.719037 0 1154700 -10.719037 -10.719037 0.00035839585 0.0003783194 0.00078569632 -8.8828173e-05 -10.719037 0 1154799 -10.719037 -10.719037 3.0915625e-05 5.7819133e-05 -0.00010585933 0.00014078707 -10.719037 0 Loop time of 2.45169 on 1 procs for 400 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.718509038 -10.7190368734 -10.7190368734 Force two-norm initial, final = 0.0827996 6.46094e-07 Force max component initial, final = 0.0804219 3.70602e-07 Final line search alpha, max atom move = 1 3.70602e-07 Iterations, force evaluations = 400 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1056 | 2.1056 | 2.1056 | 0.0 | 85.88 Neigh | 0.066322 | 0.066322 | 0.066322 | 0.0 | 2.71 Comm | 0.096591 | 0.096591 | 0.096591 | 0.0 | 3.94 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.03 Other | | 0.1822 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154799 -10.725611 -10.725611 -9.8167539 2.9557388 -1.0991505 -31.30685 -10.725611 0 1154800 -10.725634 -10.725634 4.5849229 7.5163609 5.8144344 0.42397352 -10.725634 0 1154900 -10.72617 -10.72617 -1.0163708 -0.60409012 -1.4730553 -0.97196697 -10.72617 0 1155000 -10.726172 -10.726172 0.014135983 -0.025379099 0.029024908 0.038762138 -10.726172 0 1155100 -10.726172 -10.726172 -0.038602024 -0.060369406 -0.030343433 -0.025093232 -10.726172 0 1155200 -10.726172 -10.726172 0.0084073338 0.0047690534 0.0025971787 0.017855769 -10.726172 0 1155300 -10.726172 -10.726172 0.003723837 0.0046349427 0.0054221767 0.0011143916 -10.726172 0 1155400 -10.726172 -10.726172 -0.00011173288 0.00097950051 0.00076268895 -0.0020773881 -10.726172 0 1155474 -10.726172 -10.726172 -7.5413357e-05 -0.00017301547 -0.00017054958 0.00011732498 -10.726172 0 Loop time of 4.14452 on 1 procs for 675 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7256113818 -10.7261719415 -10.7261719415 Force two-norm initial, final = 0.0846669 7.97682e-07 Force max component initial, final = 0.0823693 4.54939e-07 Final line search alpha, max atom move = 1 4.54939e-07 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4936 | 3.4936 | 3.4936 | 0.0 | 84.29 Neigh | 0.094139 | 0.094139 | 0.094139 | 0.0 | 2.27 Comm | 0.15984 | 0.15984 | 0.15984 | 0.0 | 3.86 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.03 Other | | 0.3955 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 1155474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155474 -10.732602 -10.732602 -9.4218774 2.3011391 -0.69279261 -29.873979 -10.732602 0 1155500 -10.733047 -10.733047 1.6074961 -3.1020013 1.6542814 6.2702081 -10.733047 0 1155600 -10.733115 -10.733115 -0.042083144 -0.14186251 -0.14808813 0.16370121 -10.733115 0 1155700 -10.733116 -10.733116 0.10530282 0.14189299 0.12734307 0.046672415 -10.733116 0 1155800 -10.733116 -10.733116 -0.093766439 -0.091074218 0.00075574637 -0.19098084 -10.733116 0 1155900 -10.733116 -10.733116 -0.047586115 -0.089500212 0.0094714749 -0.062729608 -10.733116 0 1156000 -10.733116 -10.733116 0.0033850844 0.0026283957 0.0028403883 0.0046864691 -10.733116 0 1156100 -10.733116 -10.733116 -0.00019284724 0.0047196713 2.7451631e-05 -0.0053256647 -10.733116 0 1156194 -10.733116 -10.733116 -5.4027594e-07 6.8909756e-07 -8.785022e-07 -1.4314232e-06 -10.733116 0 Loop time of 4.42967 on 1 procs for 720 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7326018424 -10.7331164414 -10.7331164414 Force two-norm initial, final = 0.0806654 2.07888e-07 Force max component initial, final = 0.078564 5.48523e-08 Final line search alpha, max atom move = 0.5 2.74261e-08 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7316 | 3.7316 | 3.7316 | 0.0 | 84.24 Neigh | 0.11791 | 0.11791 | 0.11791 | 0.0 | 2.66 Comm | 0.027224 | 0.027224 | 0.027224 | 0.0 | 0.61 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.03 Other | | 0.5512 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 37 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 : 1156194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156194 -10.738778 -10.738778 -8.3657957 1.1237043 -0.18409967 -26.036992 -10.738778 0 1156200 -10.739038 -10.739038 -1.8535777 -1.8346907 -1.6445603 -2.0814821 -10.739038 0 1156300 -10.739148 -10.739148 0.5478504 -0.46277402 0.9961878 1.1101374 -10.739148 0 1156400 -10.739161 -10.739161 -0.31565611 0.096720373 -1.0047148 -0.038973917 -10.739161 0 1156500 -10.739163 -10.739163 -0.043653877 -0.019662525 -0.26930129 0.15800218 -10.739163 0 1156600 -10.739164 -10.739164 -0.21199648 -0.26853243 -0.20437231 -0.1630847 -10.739164 0 1156700 -10.739165 -10.739165 -0.078879973 -0.08143878 -0.09656845 -0.058632688 -10.739165 0 1156800 -10.739165 -10.739165 -0.0014111017 -0.0018723691 -0.0031314444 0.00077050858 -10.739165 0 1156900 -10.739165 -10.739165 -2.3318025e-06 -1.2685345e-05 5.4324966e-06 2.5744107e-07 -10.739165 0 Loop time of 4.35514 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7387778089 -10.7391645469 -10.7391645469 Force two-norm initial, final = 0.0701369 5.59263e-07 Force max component initial, final = 0.068445 1.3418e-07 Final line search alpha, max atom move = 0.5 6.70899e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8057 | 3.8057 | 3.8057 | 0.0 | 87.38 Neigh | 0.077104 | 0.077104 | 0.077104 | 0.0 | 1.77 Comm | 0.067522 | 0.067522 | 0.067522 | 0.0 | 1.55 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0013552 | 0.0013552 | 0.0013552 | 0.0 | 0.03 Other | | 0.4033 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 37 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156900 -10.743313 -10.743313 -6.124696 -0.40871647 0.80663696 -18.772008 -10.743313 0 1157000 -10.74351 -10.74351 0.31818454 0.234667 0.23496892 0.4849177 -10.74351 0 1157100 -10.743514 -10.743514 0.19462322 0.21764391 0.1546703 0.21155544 -10.743514 0 1157200 -10.743514 -10.743514 0.024971268 -0.020047608 0.16862659 -0.073665177 -10.743514 0 1157300 -10.743514 -10.743514 0.024627303 0.091098442 0.02116855 -0.038385084 -10.743514 0 1157400 -10.743514 -10.743514 0.018078898 0.010591952 0.056870897 -0.013226157 -10.743514 0 1157500 -10.743514 -10.743514 0.0012046964 0.00036940054 0.00089393769 0.0023507509 -10.743514 0 1157600 -10.743514 -10.743514 0.0015860996 0.0048557454 -0.00056798901 0.00047054241 -10.743514 0 1157700 -10.743514 -10.743514 0.00011811568 -0.00025810322 0.00081278894 -0.00020033867 -10.743514 0 1157800 -10.743514 -10.743514 -0.00012424842 0.00047232313 -0.0015642276 0.00071915923 -10.743514 0 1157900 -10.743514 -10.743514 -6.972771e-05 0.0001054406 5.9043513e-06 -0.00032052808 -10.743514 0 1158000 -10.743514 -10.743514 1.4370204e-05 -6.7443498e-05 7.6687142e-05 3.3866967e-05 -10.743514 0 1158100 -10.743514 -10.743514 3.1354232e-06 7.6987415e-06 1.9613016e-06 -2.537735e-07 -10.743514 0 1158200 -10.743514 -10.743514 -1.5665579e-07 -3.6737378e-07 1.5714615e-07 -2.5973974e-07 -10.743514 0 1158300 -10.743514 -10.743514 1.2397686e-09 6.2294405e-08 -8.6255799e-08 2.76807e-08 -10.743514 0 1158400 -10.743514 -10.743514 2.135551e-08 2.3517568e-08 -1.0512161e-09 4.1600179e-08 -10.743514 0 1158500 -10.743514 -10.743514 -3.2130325e-10 -2.4688794e-09 -9.6425038e-10 2.46922e-09 -10.743514 0 1158534 -10.743514 -10.743514 -2.8983436e-09 -1.5841758e-09 -4.039798e-09 -3.0710569e-09 -10.743514 0 Loop time of 9.88973 on 1 procs for 1634 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7433129129 -10.7435143695 -10.7435143695 Force two-norm initial, final = 0.0505938 1.45167e-11 Force max component initial, final = 0.04933 1.06134e-11 Final line search alpha, max atom move = 1 1.06134e-11 Iterations, force evaluations = 1634 3263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3756 | 8.3756 | 8.3756 | 0.0 | 84.69 Neigh | 0.031065 | 0.031065 | 0.031065 | 0.0 | 0.31 Comm | 0.3973 | 0.3973 | 0.3973 | 0.0 | 4.02 Output | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.01 Modify | 0.0031917 | 0.0031917 | 0.0031917 | 0.0 | 0.03 Other | | 1.082 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 1158534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158534 -10.745455 -10.745455 -2.794636 -2.1314402 2.2115095 -8.4639773 -10.745455 0 1158600 -10.745499 -10.745499 0.095823273 -0.0357246 0.065055116 0.2581393 -10.745499 0 1158700 -10.7455 -10.7455 -0.088160801 -0.034713811 -0.1421383 -0.087630292 -10.7455 0 1158800 -10.745501 -10.745501 -0.10636843 -0.08102348 -0.14468537 -0.093396443 -10.745501 0 1158900 -10.745501 -10.745501 -0.0067079853 -0.031054745 -0.00091726633 0.011848055 -10.745501 0 1159000 -10.745501 -10.745501 -0.0031727584 -0.0051539815 0.0035702484 -0.0079345419 -10.745501 0 1159100 -10.745501 -10.745501 -8.0142783e-05 0.00069711477 -0.00073182673 -0.00020571639 -10.745501 0 1159200 -10.745501 -10.745501 -2.0810065e-06 -6.1503141e-05 -2.8396239e-05 8.3656361e-05 -10.745501 0 1159240 -10.745501 -10.745501 -1.3633557e-08 -1.5795504e-08 -3.1292953e-08 6.1877848e-09 -10.745501 0 Loop time of 4.29403 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.745454915 -10.745500665 -10.745500665 Force two-norm initial, final = 0.0242529 1.48602e-08 Force max component initial, final = 0.0222367 3.76828e-09 Final line search alpha, max atom move = 0.5 1.88414e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6295 | 3.6295 | 3.6295 | 0.0 | 84.52 Neigh | 0.025719 | 0.025719 | 0.025719 | 0.0 | 0.60 Comm | 0.18081 | 0.18081 | 0.18081 | 0.0 | 4.21 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0014286 | 0.0014286 | 0.0014286 | 0.0 | 0.03 Other | | 0.4563 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 1159240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159240 -10.744887 -10.744887 0.75714003 -3.8971179 3.4443658 2.7241722 -10.744887 0 1159300 -10.744897 -10.744897 -0.087793792 0.091734993 -0.11739782 -0.23771855 -10.744897 0 1159400 -10.744897 -10.744897 0.032912141 -0.030132043 0.074632796 0.05423567 -10.744897 0 1159500 -10.744897 -10.744897 -0.0068417719 -0.021069285 -0.011185449 0.011729418 -10.744897 0 1159585 -10.744897 -10.744897 0.00042184841 5.2576563e-05 0.00082277602 0.00039019266 -10.744897 0 Loop time of 2.07398 on 1 procs for 345 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7448868021 -10.744897038 -10.744897038 Force two-norm initial, final = 0.015618 3.19946e-06 Force max component initial, final = 0.0102375 2.16125e-06 Final line search alpha, max atom move = 1 2.16125e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7449 | 1.7449 | 1.7449 | 0.0 | 84.13 Neigh | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.06 Comm | 0.053209 | 0.053209 | 0.053209 | 0.0 | 2.57 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.03 Other | | 0.274 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1159585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159585 -10.741912 -10.741912 4.062497 -5.2995246 4.4200807 13.066935 -10.741912 0 1159600 -10.741989 -10.741989 1.9791456 -1.0530017 2.0940827 4.8963559 -10.741989 0 1159700 -10.742006 -10.742006 -0.011760546 -0.019918343 0.051574472 -0.066937768 -10.742006 0 1159800 -10.742006 -10.742006 0.012800294 -0.041305272 -0.060049766 0.13975592 -10.742006 0 1159900 -10.742006 -10.742006 0.026430413 0.0062281125 -0.0014038094 0.074466937 -10.742006 0 1160000 -10.742006 -10.742006 0.00065131057 -0.00065361689 -0.0017128103 0.0043203589 -10.742006 0 1160100 -10.742006 -10.742006 0.00031184056 -0.002537239 0.0016143018 0.0018584589 -10.742006 0 1160200 -10.742006 -10.742006 5.9482715e-05 -0.00013372989 0.00035638502 -4.4206989e-05 -10.742006 0 1160289 -10.742006 -10.742006 1.3425734e-06 6.0684519e-06 -3.7168372e-06 1.6761055e-06 -10.742006 0 Loop time of 4.26378 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7419120431 -10.7420064508 -10.7420064508 Force two-norm initial, final = 0.0396094 4.05705e-08 Force max component initial, final = 0.034327 1.5947e-08 Final line search alpha, max atom move = 0.5 7.9735e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6147 | 3.6147 | 3.6147 | 0.0 | 84.78 Neigh | 0.022478 | 0.022478 | 0.022478 | 0.0 | 0.53 Comm | 0.17612 | 0.17612 | 0.17612 | 0.0 | 4.13 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 0.03 Other | | 0.4488 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160289 -10.737284 -10.737284 6.5464794 -6.1202991 4.9526891 20.807048 -10.737284 0 1160300 -10.737463 -10.737463 0.38898144 0.10078573 0.49314485 0.57301373 -10.737463 0 1160400 -10.737508 -10.737508 0.1290676 0.031493327 0.20220785 0.15350161 -10.737508 0 1160500 -10.737508 -10.737508 0.0482375 -0.048854637 0.087408083 0.10615905 -10.737508 0 1160600 -10.737508 -10.737508 0.0015233636 0.0014324879 0.00094874166 0.0021888611 -10.737508 0 1160644 -10.737508 -10.737508 -8.8494897e-08 3.2165947e-06 -1.1329831e-06 -2.3490962e-06 -10.737508 0 Loop time of 2.18646 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7372837795 -10.7375084787 -10.7375084787 Force two-norm initial, final = 0.0597269 2.04352e-07 Force max component initial, final = 0.0546685 5.26649e-08 Final line search alpha, max atom move = 0.5 2.63325e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8833 | 1.8833 | 1.8833 | 0.0 | 86.14 Neigh | 0.0055809 | 0.0055809 | 0.0055809 | 0.0 | 0.26 Comm | 0.0539 | 0.0539 | 0.0539 | 0.0 | 2.47 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.03 Other | | 0.2429 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1160644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160644 -10.731888 -10.731888 7.8226614 -6.5996098 4.997216 25.070378 -10.731888 0 1160700 -10.732198 -10.732198 0.048003037 0.15579275 0.024047385 -0.035831029 -10.732198 0 1160800 -10.732204 -10.732204 -0.015889559 -0.24788056 0.10155569 0.098656195 -10.732204 0 1160900 -10.732204 -10.732204 -0.02306484 -0.056987658 0.0078837988 -0.02009066 -10.732204 0 1161000 -10.732204 -10.732204 -0.00069278725 0.0030838187 -0.0016113322 -0.0035508482 -10.732204 0 1161100 -10.732204 -10.732204 -0.0026677004 -0.0042726446 -0.0038567121 0.00012625565 -10.732204 0 1161200 -10.732204 -10.732204 0.00026859216 -0.00030362225 -0.00016932306 0.0012787218 -10.732204 0 1161300 -10.732204 -10.732204 0.00013044925 0.00013932105 0.00013682998 0.0001151967 -10.732204 0 1161400 -10.732204 -10.732204 7.618508e-07 1.53643e-05 1.4242439e-05 -2.7321186e-05 -10.732204 0 1161490 -10.732204 -10.732204 -6.1276848e-08 -6.9730287e-08 -5.4721339e-08 -5.9378917e-08 -10.732204 0 Loop time of 5.10878 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7318876159 -10.7322040117 -10.7322040117 Force two-norm initial, final = 0.0709158 3.64743e-10 Force max component initial, final = 0.0658864 1.83345e-10 Final line search alpha, max atom move = 1 1.83345e-10 Iterations, force evaluations = 846 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4321 | 4.4321 | 4.4321 | 0.0 | 86.76 Neigh | 0.047421 | 0.047421 | 0.047421 | 0.0 | 0.93 Comm | 0.18944 | 0.18944 | 0.18944 | 0.0 | 3.71 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0016818 | 0.0016818 | 0.0016818 | 0.0 | 0.03 Other | | 0.4378 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1161490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161490 -10.726444 -10.726444 7.9609588 -6.6057365 4.6614692 25.827144 -10.726444 0 1161500 -10.726712 -10.726712 2.4424583 2.91709 2.8831652 1.5271196 -10.726712 0 1161600 -10.726776 -10.726776 0.19061139 0.45901209 0.078518862 0.03430321 -10.726776 0 1161700 -10.726777 -10.726777 -0.0058601652 0.17364169 -0.094945275 -0.09627691 -10.726777 0 1161800 -10.726777 -10.726777 -0.0036902829 -0.023806479 0.038400545 -0.025664915 -10.726777 0 1161900 -10.726778 -10.726778 -0.073868828 -0.11434941 -0.076653857 -0.030603211 -10.726778 0 1162000 -10.726778 -10.726778 -0.017137577 0.011890249 -0.021885491 -0.041417488 -10.726778 0 1162100 -10.726778 -10.726778 -0.019913247 -0.026993233 0.016007986 -0.048754494 -10.726778 0 1162200 -10.726778 -10.726778 0.0010150499 0.033740396 -0.036752282 0.0060570365 -10.726778 0 1162300 -10.726778 -10.726778 -0.0059470349 -0.012131959 -0.0073308675 0.0016217218 -10.726778 0 1162400 -10.726778 -10.726778 -0.00083417553 -6.1664451e-05 -0.0015363164 -0.00090454572 -10.726778 0 1162500 -10.726778 -10.726778 -3.8169472e-05 -0.00049479342 0.00032574168 5.4543323e-05 -10.726778 0 1162553 -10.726778 -10.726778 2.2333138e-05 2.4274013e-05 2.1361023e-05 2.1364377e-05 -10.726778 0 Loop time of 6.41095 on 1 procs for 1063 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7264443592 -10.7267779677 -10.7267779677 Force two-norm initial, final = 0.0727355 1.57864e-07 Force max component initial, final = 0.0678959 6.38433e-08 Final line search alpha, max atom move = 0.5 3.19216e-08 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5025 | 5.5025 | 5.5025 | 0.0 | 85.83 Neigh | 0.0065873 | 0.0065873 | 0.0065873 | 0.0 | 0.10 Comm | 0.2011 | 0.2011 | 0.2011 | 0.0 | 3.14 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.01 Modify | 0.0020137 | 0.0020137 | 0.0020137 | 0.0 | 0.03 Other | | 0.6984 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162553 -10.721394 -10.721394 7.8655301 -5.4299304 4.3259898 24.700531 -10.721394 0 1162600 -10.721677 -10.721677 0.01231682 -0.51456544 1.0204769 -0.46896099 -10.721677 0 1162700 -10.721696 -10.721696 -0.14152472 -0.21386148 0.062967358 -0.27368002 -10.721696 0 1162800 -10.721697 -10.721697 -0.025949294 0.023368703 -0.070432193 -0.030784391 -10.721697 0 1162900 -10.721697 -10.721697 -0.14331484 -0.14341928 -0.096964257 -0.18956098 -10.721697 0 1163000 -10.721697 -10.721697 0.010178293 -0.014906383 0.0079729811 0.03746828 -10.721697 0 1163100 -10.721697 -10.721697 0.0034619319 -0.0051763567 0.0058899013 0.0096722511 -10.721697 0 1163200 -10.721697 -10.721697 0.00053082411 -0.011892856 0.0080039097 0.0054814188 -10.721697 0 1163300 -10.721697 -10.721697 0.00075184406 0.00055298962 0.00015793887 0.0015446037 -10.721697 0 1163399 -10.721697 -10.721697 -9.7436718e-06 -5.6887922e-05 1.3382547e-05 1.4274359e-05 -10.721697 0 Loop time of 5.12364 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7213939911 -10.7216968816 -10.7216968816 Force two-norm initial, final = 0.0689805 2.60927e-07 Force max component initial, final = 0.0649545 1.49663e-07 Final line search alpha, max atom move = 1 1.49663e-07 Iterations, force evaluations = 846 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3377 | 4.3377 | 4.3377 | 0.0 | 84.66 Neigh | 0.030294 | 0.030294 | 0.030294 | 0.0 | 0.59 Comm | 0.13234 | 0.13234 | 0.13234 | 0.0 | 2.58 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.02202 | 0.02202 | 0.02202 | 0.0 | 0.43 Other | | 0.6011 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 1163399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163399 -10.717046 -10.717046 6.609685 -5.1141527 3.3796118 21.563596 -10.717046 0 1163400 -10.717058 -10.717058 -4.3172615 -6.1433549 -3.7398713 -3.0685584 -10.717058 0 1163500 -10.717277 -10.717277 -0.038961297 -0.031817115 0.026473701 -0.11154048 -10.717277 0 1163600 -10.717277 -10.717277 -0.024454915 -0.078416006 -0.0033185981 0.0083698597 -10.717277 0 1163700 -10.717278 -10.717278 -0.0095562433 -0.025846301 -0.0020521546 -0.00077027455 -10.717278 0 1163800 -10.717278 -10.717278 -0.0042187978 0.0015405201 -0.0017037128 -0.012493201 -10.717278 0 1163900 -10.717278 -10.717278 2.4848865e-06 -2.4640166e-06 -8.4849562e-07 1.0767172e-05 -10.717278 0 1164000 -10.717278 -10.717278 8.1613557e-07 3.0457357e-06 5.6034958e-06 -6.2008247e-06 -10.717278 0 1164035 -10.717278 -10.717278 9.4107535e-08 2.1799013e-08 1.0719236e-07 1.5333123e-07 -10.717278 0 Loop time of 3.84324 on 1 procs for 636 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.717045762 -10.7172775124 -10.7172775124 Force two-norm initial, final = 0.0602717 5.06206e-10 Force max component initial, final = 0.0567238 4.03327e-10 Final line search alpha, max atom move = 1 4.03327e-10 Iterations, force evaluations = 636 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3156 | 3.3156 | 3.3156 | 0.0 | 86.27 Neigh | 0.027027 | 0.027027 | 0.027027 | 0.0 | 0.70 Comm | 0.10051 | 0.10051 | 0.10051 | 0.0 | 2.62 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.017507 | 0.017507 | 0.017507 | 0.0 | 0.46 Other | | 0.3824 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164035 -10.713536 -10.713536 5.5480026 -3.9449296 2.6520875 17.93685 -10.713536 0 1164100 -10.713688 -10.713688 -0.064993938 -0.13884415 0.14820743 -0.20434509 -10.713688 0 1164200 -10.713694 -10.713694 0.16990104 -0.12215778 0.49072744 0.14113345 -10.713694 0 1164300 -10.713695 -10.713695 -0.00027094798 -0.087094954 0.10138619 -0.01510408 -10.713695 0 1164400 -10.713696 -10.713696 0.003968871 -0.038425293 0.00090853339 0.049423373 -10.713696 0 1164500 -10.713696 -10.713696 -0.037518762 -0.023677946 -0.035797057 -0.053081283 -10.713696 0 1164600 -10.713696 -10.713696 -0.0021992087 -0.0034091244 -0.0023792425 -0.00080925915 -10.713696 0 1164700 -10.713696 -10.713696 -0.00019934487 -0.00023545153 0.00016838182 -0.0005309649 -10.713696 0 1164756 -10.713696 -10.713696 -3.5279952e-05 4.23007e-07 -6.920628e-05 -3.7056581e-05 -10.713696 0 Loop time of 4.35092 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7135358324 -10.7136955893 -10.7136955893 Force two-norm initial, final = 0.0498733 2.7442e-07 Force max component initial, final = 0.0471969 1.82139e-07 Final line search alpha, max atom move = 1 1.82139e-07 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5513 | 3.5513 | 3.5513 | 0.0 | 81.62 Neigh | 0.091117 | 0.091117 | 0.091117 | 0.0 | 2.09 Comm | 0.14838 | 0.14838 | 0.14838 | 0.0 | 3.41 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0013783 | 0.0013783 | 0.0013783 | 0.0 | 0.03 Other | | 0.5585 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 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 : 1164756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164756 -10.710949 -10.710949 4.4054192 -2.4885071 1.9461958 13.758569 -10.710949 0 1164800 -10.711037 -10.711037 0.10448962 -1.8062834 -0.46111914 2.5808713 -10.711037 0 1164900 -10.711042 -10.711042 0.087848021 0.061547157 0.050417782 0.15157912 -10.711042 0 1165000 -10.711042 -10.711042 -0.012172002 -0.017432315 -0.0087638701 -0.01031982 -10.711042 0 1165100 -10.711042 -10.711042 0.017950998 0.016455079 0.025787095 0.011610819 -10.711042 0 1165200 -10.711042 -10.711042 -7.2247316e-05 -2.2100007e-05 -6.2811505e-05 -0.00013183044 -10.711042 0 1165201 -10.711042 -10.711042 -7.2247316e-05 -2.2100007e-05 -6.2811505e-05 -0.00013183044 -10.711042 0 Loop time of 2.71351 on 1 procs for 445 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7109493827 -10.7110415964 -10.7110415964 Force two-norm initial, final = 0.0379284 5.80278e-07 Force max component initial, final = 0.0362116 3.46964e-07 Final line search alpha, max atom move = 0.5 1.73482e-07 Iterations, force evaluations = 445 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1236 | 2.1236 | 2.1236 | 0.0 | 78.26 Neigh | 0.046127 | 0.046127 | 0.046127 | 0.0 | 1.70 Comm | 0.073429 | 0.073429 | 0.073429 | 0.0 | 2.71 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.03 Other | | 0.4694 | | | 17.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 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 : 1165201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165201 -10.709309 -10.709309 2.8831146 -1.493231 1.2332587 8.9093161 -10.709309 0 1165300 -10.709347 -10.709347 -0.062096758 -0.029225013 0.095266127 -0.25233139 -10.709347 0 1165400 -10.709348 -10.709348 0.016552451 -0.0056806045 -0.12884 0.18417796 -10.709348 0 1165500 -10.709349 -10.709349 -0.032206387 -0.044578558 0.0030827198 -0.055123321 -10.709349 0 1165600 -10.709349 -10.709349 -0.00035269709 0.0067959945 -0.0017307237 -0.0061233621 -10.709349 0 1165700 -10.709349 -10.709349 -9.1603594e-06 0.00011877294 -4.2130381e-05 -0.00010412364 -10.709349 0 1165797 -10.709349 -10.709349 -9.7825074e-06 0.00039219858 -0.00040264158 -1.8904527e-05 -10.709349 0 Loop time of 3.5565 on 1 procs for 596 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7093088836 -10.7093485713 -10.7093485713 Force two-norm initial, final = 0.0245018 1.50472e-06 Force max component initial, final = 0.0234532 1.06005e-06 Final line search alpha, max atom move = 1 1.06005e-06 Iterations, force evaluations = 596 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0251 | 3.0251 | 3.0251 | 0.0 | 85.06 Neigh | 0.019589 | 0.019589 | 0.019589 | 0.0 | 0.55 Comm | 0.20487 | 0.20487 | 0.20487 | 0.0 | 5.76 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.03 Other | | 0.3056 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165797 -10.708626 -10.708626 1.027862 -0.87408696 0.67528877 3.2823842 -10.708626 0 1165800 -10.708626 -10.708626 1.0211386 0.75427466 -0.83749017 3.1466314 -10.708626 0 1165900 -10.708633 -10.708633 -0.009237746 -0.032976979 -0.025912547 0.031176288 -10.708633 0 1166000 -10.708633 -10.708633 -0.00097957109 -0.00092042674 -0.001435259 -0.00058302755 -10.708633 0 1166100 -10.708633 -10.708633 -4.3277257e-05 8.2786118e-06 0.00062829274 -0.00076640312 -10.708633 0 1166152 -10.708633 -10.708633 -1.4036687e-07 -9.3138237e-08 -1.8411986e-07 -1.4384251e-07 -10.708633 0 Loop time of 2.1036 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7086255127 -10.7086329702 -10.7086329702 Force two-norm initial, final = 0.00937527 2.12688e-08 Force max component initial, final = 0.00864177 3.8228e-09 Final line search alpha, max atom move = 0.5 1.9114e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7898 | 1.7898 | 1.7898 | 0.0 | 85.08 Neigh | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.05 Comm | 0.073903 | 0.073903 | 0.073903 | 0.0 | 3.51 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.03 Other | | 0.2381 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166152 -10.708907 -10.708907 -0.72608417 -0.011323942 -0.4565377 -1.7103909 -10.708907 0 1166200 -10.708909 -10.708909 -0.020019645 0.058109123 -0.1029018 -0.015266258 -10.708909 0 1166300 -10.708909 -10.708909 -0.0026448396 -0.0024032468 -0.0077038571 0.002172585 -10.708909 0 1166400 -10.708909 -10.708909 -9.2010622e-05 -7.9328857e-05 8.6145454e-05 -0.00028284846 -10.708909 0 1166500 -10.708909 -10.708909 -2.5586926e-05 -3.6544987e-05 -7.7832267e-05 3.7616474e-05 -10.708909 0 1166510 -10.708909 -10.708909 1.2344878e-07 4.1745153e-06 -5.1974506e-06 1.3932817e-06 -10.708909 0 Loop time of 2.14582 on 1 procs for 358 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7089074835 -10.7089093928 -10.7089093928 Force two-norm initial, final = 0.00477754 5.29608e-08 Force max component initial, final = 0.00450328 1.3684e-08 Final line search alpha, max atom move = 0.5 6.84201e-09 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.759 | 1.759 | 1.759 | 0.0 | 81.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049316 | 0.049316 | 0.049316 | 0.0 | 2.30 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.03 Other | | 0.3366 | | | 15.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166510 -10.710145 -10.710145 -1.9191103 1.1470972 -0.86687888 -6.0375491 -10.710145 0 1166600 -10.710164 -10.710164 -0.095190087 -0.15875827 -0.1001437 -0.026668298 -10.710164 0 1166700 -10.710164 -10.710164 -0.043259457 0.012618414 -0.083161509 -0.059235275 -10.710164 0 1166800 -10.710164 -10.710164 -0.0054535769 -0.0047051939 -0.0084330278 -0.0032225089 -10.710164 0 1166900 -10.710164 -10.710164 0.0025169978 0.01156688 -0.0054267622 0.0014108754 -10.710164 0 1167000 -10.710164 -10.710164 -0.00018157416 -0.00061139273 0.00023708279 -0.00017041255 -10.710164 0 1167007 -10.710164 -10.710164 -3.4620974e-07 3.8380181e-06 -5.6368181e-06 7.6017081e-07 -10.710164 0 Loop time of 2.94524 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7101446044 -10.7101641211 -10.7101641211 Force two-norm initial, final = 0.0166877 8.40074e-08 Force max component initial, final = 0.0158958 1.98666e-08 Final line search alpha, max atom move = 0.5 9.93328e-09 Iterations, force evaluations = 497 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4671 | 2.4671 | 2.4671 | 0.0 | 83.76 Neigh | 0.022439 | 0.022439 | 0.022439 | 0.0 | 0.76 Comm | 0.095045 | 0.095045 | 0.095045 | 0.0 | 3.23 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.03 Other | | 0.3596 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1167007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167007 -10.712319 -10.712319 -3.3392698 2.0623588 -1.5103511 -10.569817 -10.712319 0 1167100 -10.712375 -10.712375 0.11829285 -0.035767163 -0.032442777 0.42308849 -10.712375 0 1167200 -10.712378 -10.712378 -0.14844888 -0.083664722 0.1327847 -0.49446662 -10.712378 0 1167300 -10.712378 -10.712378 -0.090061086 -0.13948789 -0.13702099 0.0063256181 -10.712378 0 1167400 -10.712379 -10.712379 0.097667655 0.10453231 0.10294141 0.085529246 -10.712379 0 1167500 -10.712379 -10.712379 0.020184022 0.003167346 0.004636115 0.052748604 -10.712379 0 1167585 -10.712379 -10.712379 2.7787995e-05 -0.00059015352 -0.00050931113 0.0011828286 -10.712379 0 Loop time of 3.46193 on 1 procs for 578 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7123193846 -10.7123786623 -10.7123786623 Force two-norm initial, final = 0.0292278 4.19227e-06 Force max component initial, final = 0.027826 3.11393e-06 Final line search alpha, max atom move = 1 3.11393e-06 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8756 | 2.8756 | 2.8756 | 0.0 | 83.06 Neigh | 0.024573 | 0.024573 | 0.024573 | 0.0 | 0.71 Comm | 0.22067 | 0.22067 | 0.22067 | 0.0 | 6.37 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.00 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.03 Other | | 0.3398 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1167585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167585 -10.71541 -10.71541 -4.6615527 2.9478812 -2.145518 -14.787021 -10.71541 0 1167600 -10.715511 -10.715511 -0.28605508 -0.81065231 -0.52112722 0.47361429 -10.715511 0 1167700 -10.715523 -10.715523 0.26847802 1.0176607 -0.063053972 -0.14917263 -10.715523 0 1167800 -10.715526 -10.715526 -0.20316016 -0.14834363 -0.45499864 -0.006138195 -10.715526 0 1167900 -10.715527 -10.715527 -0.021081769 -0.11140532 -0.026222287 0.074382299 -10.715527 0 1168000 -10.715527 -10.715527 0.0058524892 0.01027056 0.0023621762 0.0049247309 -10.715527 0 1168100 -10.715527 -10.715527 0.0007534069 0.0008679484 0.0037112101 -0.0023189377 -10.715527 0 1168200 -10.715527 -10.715527 -6.4986227e-05 -4.8577973e-05 -0.00013057289 -1.5807813e-05 -10.715527 0 1168300 -10.715527 -10.715527 -9.7204401e-06 -1.8306694e-05 -1.7096461e-06 -9.1449797e-06 -10.715527 0 1168338 -10.715527 -10.715527 -1.7583978e-05 -3.1842784e-05 -2.2469449e-05 1.5603004e-06 -10.715527 0 Loop time of 4.5025 on 1 procs for 753 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7154095766 -10.7155268133 -10.7155268133 Force two-norm initial, final = 0.040931 1.08421e-07 Force max component initial, final = 0.0389221 8.37937e-08 Final line search alpha, max atom move = 1 8.37937e-08 Iterations, force evaluations = 753 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7498 | 3.7498 | 3.7498 | 0.0 | 83.28 Neigh | 0.0063586 | 0.0063586 | 0.0063586 | 0.0 | 0.14 Comm | 0.28796 | 0.28796 | 0.28796 | 0.0 | 6.40 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.0014615 | 0.0014615 | 0.0014615 | 0.0 | 0.03 Other | | 0.4566 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1168338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168338 -10.71937 -10.71937 -5.6432118 4.2088422 -2.7097374 -18.42874 -10.71937 0 1168400 -10.719547 -10.719547 -0.23141854 -0.18354521 -0.0064123616 -0.50429806 -10.719547 0 1168500 -10.719552 -10.719552 -0.39190537 -0.24793054 -0.45310352 -0.47468205 -10.719552 0 1168600 -10.719553 -10.719553 0.067087091 0.063803748 -0.12869946 0.26615699 -10.719553 0 1168700 -10.719554 -10.719554 -0.088478573 -0.028023842 -0.093724745 -0.14368713 -10.719554 0 1168800 -10.719555 -10.719555 -0.10309632 -0.082879384 -0.16938648 -0.057023091 -10.719555 0 1168900 -10.719555 -10.719555 -0.034631789 -0.049865903 -0.028919292 -0.025110172 -10.719555 0 1169000 -10.719555 -10.719555 -0.036509814 -0.07933642 -0.013419117 -0.016773904 -10.719555 0 1169100 -10.719555 -10.719555 0.0063156206 0.0014006421 0.0075382645 0.010007955 -10.719555 0 1169200 -10.719555 -10.719555 -9.784526e-05 0.00031407901 -9.1217779e-05 -0.00051639701 -10.719555 0 1169206 -10.719555 -10.719555 0.0007218112 0.00082401461 0.00012591677 0.0012155022 -10.719555 0 Loop time of 5.20869 on 1 procs for 868 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.719370068 -10.719554974 -10.719554974 Force two-norm initial, final = 0.0513112 4.09874e-06 Force max component initial, final = 0.0484973 3.19884e-06 Final line search alpha, max atom move = 1 3.19884e-06 Iterations, force evaluations = 868 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3876 | 4.3876 | 4.3876 | 0.0 | 84.24 Neigh | 0.049481 | 0.049481 | 0.049481 | 0.0 | 0.95 Comm | 0.2761 | 0.2761 | 0.2761 | 0.0 | 5.30 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.01 Modify | 0.0017023 | 0.0017023 | 0.0017023 | 0.0 | 0.03 Other | | 0.4935 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169206 -10.724083 -10.724083 -6.8927346 4.3546064 -3.4744964 -21.558314 -10.724083 0 1169300 -10.724338 -10.724338 -0.44533234 -0.22439663 -0.040806372 -1.070794 -10.724338 0 1169400 -10.72434 -10.72434 0.18611833 0.14060307 0.098062784 0.31968913 -10.72434 0 1169500 -10.72434 -10.72434 -0.074328375 -0.071453955 -0.059250675 -0.092280495 -10.72434 0 1169600 -10.72434 -10.72434 0.032553381 0.044157346 0.092998908 -0.03949611 -10.72434 0 1169700 -10.72434 -10.72434 0.0031918771 0.0045974072 0.0036590175 0.0013192065 -10.72434 0 1169800 -10.72434 -10.72434 0.0019544193 -0.00013549328 0.0017858006 0.0042129507 -10.72434 0 1169888 -10.72434 -10.72434 0.00023387487 0.0002784655 0.00018790526 0.00023525385 -10.72434 0 Loop time of 4.09615 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7240832285 -10.7243400098 -10.7243400098 Force two-norm initial, final = 0.0598406 1.80098e-06 Force max component initial, final = 0.0567183 7.32323e-07 Final line search alpha, max atom move = 1 7.32323e-07 Iterations, force evaluations = 682 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5171 | 3.5171 | 3.5171 | 0.0 | 85.86 Neigh | 0.046289 | 0.046289 | 0.046289 | 0.0 | 1.13 Comm | 0.20041 | 0.20041 | 0.20041 | 0.0 | 4.89 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.03 Other | | 0.3308 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1169888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169888 -10.729342 -10.729342 -7.4803893 4.9913024 -4.0237132 -23.408757 -10.729342 0 1169900 -10.72959 -10.72959 0.91276587 -0.28322923 1.1180722 1.9034546 -10.72959 0 1170000 -10.729638 -10.729638 -0.43712128 0.12372709 -1.1661892 -0.26890176 -10.729638 0 1170100 -10.729645 -10.729645 -0.014002167 0.017956388 0.44945997 -0.50942286 -10.729645 0 1170200 -10.729647 -10.729647 0.056407623 -0.21527433 0.18446953 0.20002767 -10.729647 0 1170300 -10.729649 -10.729649 -0.0023368766 -0.0089795306 0.0084506498 -0.006481749 -10.729649 0 1170400 -10.729649 -10.729649 7.643382e-05 -4.9726642e-05 0.00015813677 0.00012089133 -10.729649 0 1170415 -10.729649 -10.729649 7.0769382e-06 4.999792e-05 -5.5885614e-05 2.7118509e-05 -10.729649 0 Loop time of 3.15944 on 1 procs for 527 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7293420487 -10.729648858 -10.729648858 Force two-norm initial, final = 0.0652211 3.68269e-07 Force max component initial, final = 0.0615677 1.46949e-07 Final line search alpha, max atom move = 0.5 7.34745e-08 Iterations, force evaluations = 527 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5184 | 2.5184 | 2.5184 | 0.0 | 79.71 Neigh | 0.028883 | 0.028883 | 0.028883 | 0.0 | 0.91 Comm | 0.14182 | 0.14182 | 0.14182 | 0.0 | 4.49 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.041775 | 0.041775 | 0.041775 | 0.0 | 1.32 Other | | 0.4283 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170415 -10.734776 -10.734776 -7.2232183 6.065311 -4.3105006 -23.424465 -10.734776 0 1170500 -10.735086 -10.735086 -1.4872519 -1.3476573 -1.4802973 -1.633801 -10.735086 0 1170600 -10.735087 -10.735087 -0.052662183 -0.05693701 -0.047699716 -0.053349825 -10.735087 0 1170700 -10.735087 -10.735087 -0.047184537 -0.039100462 -0.047716877 -0.054736273 -10.735087 0 1170800 -10.735087 -10.735087 0.0047239644 -0.0058050203 0.019506126 0.00047078723 -10.735087 0 1170900 -10.735087 -10.735087 -0.0017247039 0.018952479 -0.015970741 -0.0081558501 -10.735087 0 1171000 -10.735087 -10.735087 -0.0093449044 -0.01039277 -0.014066111 -0.003575832 -10.735087 0 1171100 -10.735087 -10.735087 -0.0097549193 -0.0052726403 -0.011673984 -0.012318133 -10.735087 0 1171200 -10.735087 -10.735087 -0.00070110529 -0.00010142618 -0.00058783192 -0.0014140578 -10.735087 0 1171203 -10.735087 -10.735087 0.00010507988 0.00028826692 0.00016765677 -0.00014068405 -10.735087 0 Loop time of 4.71116 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7347759446 -10.7350873441 -10.7350873441 Force two-norm initial, final = 0.0660203 1.00236e-06 Force max component initial, final = 0.0615888 7.57556e-07 Final line search alpha, max atom move = 1 7.57556e-07 Iterations, force evaluations = 788 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6278 | 3.6278 | 3.6278 | 0.0 | 77.00 Neigh | 0.02481 | 0.02481 | 0.02481 | 0.0 | 0.53 Comm | 0.24509 | 0.24509 | 0.24509 | 0.0 | 5.20 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.042355 | 0.042355 | 0.042355 | 0.0 | 0.90 Other | | 0.7708 | | | 16.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1171203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171203 -10.73982 -10.73982 -6.7237417 5.6575873 -4.5061287 -21.322684 -10.73982 0 1171300 -10.74008 -10.74008 -0.0060576937 0.17863004 -0.13045165 -0.066351476 -10.74008 0 1171400 -10.74008 -10.74008 0.027662234 0.010711448 0.075159337 -0.0028840811 -10.74008 0 1171500 -10.74008 -10.74008 -0.073095986 -0.082330157 -0.095778538 -0.041179261 -10.74008 0 1171600 -10.740081 -10.740081 -0.0061131135 -0.0071517367 -0.0050126844 -0.0061749193 -10.740081 0 1171700 -10.740081 -10.740081 -0.0011777778 -0.0017967207 -0.00061088816 -0.0011257246 -10.740081 0 1171800 -10.740081 -10.740081 0.00010401582 -7.1413695e-06 8.2380945e-05 0.00023680788 -10.740081 0 1171900 -10.740081 -10.740081 -2.5551648e-06 -5.7079395e-06 1.462725e-06 -3.4202799e-06 -10.740081 0 1171909 -10.740081 -10.740081 -1.5077226e-09 -9.7312395e-09 5.6766807e-08 -5.1558735e-08 -10.740081 0 Loop time of 4.24043 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7398198948 -10.7400805941 -10.7400805941 Force two-norm initial, final = 0.0604761 2.94639e-09 Force max component initial, final = 0.0560454 6.23053e-10 Final line search alpha, max atom move = 0.5 3.11527e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6142 | 3.6142 | 3.6142 | 0.0 | 85.23 Neigh | 0.008461 | 0.008461 | 0.008461 | 0.0 | 0.20 Comm | 0.16434 | 0.16434 | 0.16434 | 0.0 | 3.88 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0013952 | 0.0013952 | 0.0013952 | 0.0 | 0.03 Other | | 0.4518 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171909 -10.743718 -10.743718 -5.0614415 5.3624898 -4.3700321 -16.176782 -10.743718 0 1172000 -10.743864 -10.743864 -0.13299781 0.57056021 -0.14859997 -0.82095367 -10.743864 0 1172100 -10.74387 -10.74387 0.14213923 -0.0021801414 0.38831224 0.040285592 -10.74387 0 1172200 -10.74387 -10.74387 -0.05672817 -0.028137085 -0.15585977 0.013812345 -10.74387 0 1172300 -10.74387 -10.74387 -0.011847723 -0.019858034 -0.0038591431 -0.011825993 -10.74387 0 1172400 -10.74387 -10.74387 -0.013164724 -0.012917792 -0.016730801 -0.0098455799 -10.74387 0 1172500 -10.74387 -10.74387 -0.0055560367 -0.003111652 -0.0016135751 -0.011942883 -10.74387 0 1172600 -10.74387 -10.74387 0.0018760232 0.0076017972 -0.0042035833 0.0022298557 -10.74387 0 1172700 -10.74387 -10.74387 0.00031692505 0.00021423741 0.00086299485 -0.00012645712 -10.74387 0 1172800 -10.74387 -10.74387 0.0011159743 -9.9082667e-06 0.0016599087 0.0016979225 -10.74387 0 1172867 -10.74387 -10.74387 -0.00062467681 -0.00072117679 -7.023112e-05 -0.0010826225 -10.74387 0 Loop time of 5.69798 on 1 procs for 958 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7437177258 -10.7438702893 -10.7438702893 Force two-norm initial, final = 0.0472153 3.4432e-06 Force max component initial, final = 0.042508 2.84503e-06 Final line search alpha, max atom move = 1 2.84503e-06 Iterations, force evaluations = 958 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6428 | 4.6428 | 4.6428 | 0.0 | 81.48 Neigh | 0.026274 | 0.026274 | 0.026274 | 0.0 | 0.46 Comm | 0.20971 | 0.20971 | 0.20971 | 0.0 | 3.68 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0018666 | 0.0018666 | 0.0018666 | 0.0 | 0.03 Other | | 0.8171 | | | 14.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172867 -10.745652 -10.745652 -2.4015879 4.5167759 -3.8307541 -7.8907855 -10.745652 0 1172900 -10.745688 -10.745688 -1.0844277 -1.0632316 -0.67943528 -1.5106161 -10.745688 0 1173000 -10.745691 -10.745691 -0.35239625 -0.64213016 -0.18290604 -0.23215255 -10.745691 0 1173100 -10.745692 -10.745692 -0.063462135 0.093380841 -0.14628156 -0.13748569 -10.745692 0 1173200 -10.745692 -10.745692 0.084810441 0.19999308 0.034108823 0.020329415 -10.745692 0 1173300 -10.745692 -10.745692 -0.0284742 -0.0278913 -0.031491758 -0.026039542 -10.745692 0 1173400 -10.745692 -10.745692 -0.0055797477 -0.012691384 -0.0087891853 0.0047413259 -10.745692 0 1173500 -10.745692 -10.745692 0.002907325 0.00029692829 0.0023509538 0.006074093 -10.745692 0 1173600 -10.745692 -10.745692 -0.0054356095 -0.0095820467 -0.0069520126 0.00022723079 -10.745692 0 1173700 -10.745692 -10.745692 -0.00043562024 -0.00037932595 -0.00073768639 -0.00018984839 -10.745692 0 1173800 -10.745692 -10.745692 -6.5325169e-06 -1.0270078e-05 -4.9576259e-06 -4.369847e-06 -10.745692 0 1173900 -10.745692 -10.745692 -2.2863489e-08 -1.7519276e-08 -2.8311277e-08 -2.2759916e-08 -10.745692 0 1173923 -10.745692 -10.745692 -7.7814664e-09 -1.9421583e-08 -4.447338e-09 5.2452211e-10 -10.745692 0 Loop time of 6.25964 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7456515371 -10.7456923958 -10.7456923958 Force two-norm initial, final = 0.0263919 6.59132e-11 Force max component initial, final = 0.0207306 5.10121e-11 Final line search alpha, max atom move = 0.5 2.55061e-11 Iterations, force evaluations = 1056 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1733 | 5.1733 | 5.1733 | 0.0 | 82.65 Neigh | 0.044873 | 0.044873 | 0.044873 | 0.0 | 0.72 Comm | 0.20055 | 0.20055 | 0.20055 | 0.0 | 3.20 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.01 Modify | 0.018338 | 0.018338 | 0.018338 | 0.0 | 0.29 Other | | 0.8221 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173923 -10.745009 -10.745009 1.0361606 3.1219287 -2.8965341 2.8830871 -10.745009 0 1174000 -10.745019 -10.745019 -0.0056321296 -0.022988816 -0.0080178829 0.01411031 -10.745019 0 1174100 -10.745019 -10.745019 -0.015280672 -0.090142396 0.027178146 0.017122234 -10.745019 0 1174200 -10.745019 -10.745019 -0.0067277532 -0.0093937431 -0.011665461 0.00087594483 -10.745019 0 1174300 -10.745019 -10.745019 0.017482301 0.074837753 0.024692084 -0.047082934 -10.745019 0 1174400 -10.745019 -10.745019 0.012165977 0.017098914 0.0089616047 0.010437414 -10.745019 0 1174500 -10.745019 -10.745019 -0.0006264116 -0.0027598248 -0.00039190614 0.0012724962 -10.745019 0 1174600 -10.745019 -10.745019 -0.0018895478 -0.0029961764 0.0019784495 -0.0046509165 -10.745019 0 1174700 -10.745019 -10.745019 1.1451708e-05 7.6577718e-06 0.00013399154 -0.00010729419 -10.745019 0 1174800 -10.745019 -10.745019 2.4603758e-08 -4.7387683e-08 5.9324718e-07 -4.7204822e-07 -10.745019 0 1174809 -10.745019 -10.745019 -3.4435946e-06 -3.9116462e-06 -5.2090822e-06 -1.2100555e-06 -10.745019 0 Loop time of 5.2149 on 1 procs for 886 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7450085961 -10.745019168 -10.745019168 Force two-norm initial, final = 0.0137517 1.75219e-08 Force max component initial, final = 0.00820115 1.36855e-08 Final line search alpha, max atom move = 1 1.36855e-08 Iterations, force evaluations = 886 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.849 | 4.849 | 4.849 | 0.0 | 92.98 Neigh | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.02 Comm | 0.088344 | 0.088344 | 0.088344 | 0.0 | 1.69 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0017018 | 0.0017018 | 0.0017018 | 0.0 | 0.03 Other | | 0.2745 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1174809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174809 -10.741686 -10.741686 4.7016417 1.3442858 -1.7138119 14.474451 -10.741686 0 1174900 -10.741798 -10.741798 0.052011824 0.045699621 0.067865073 0.042470778 -10.741798 0 1175000 -10.7418 -10.7418 -0.022543745 -0.017535104 -0.024927807 -0.025168326 -10.7418 0 1175100 -10.7418 -10.7418 -0.034974584 -0.045689244 -0.018148193 -0.041086315 -10.7418 0 1175200 -10.7418 -10.7418 0.0010199872 0.0011202872 0.00083314793 0.0011065265 -10.7418 0 Loop time of 2.32784 on 1 procs for 391 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7416863156 -10.7418001172 -10.7418001172 Force two-norm initial, final = 0.0394357 4.76335e-06 Force max component initial, final = 0.0380251 2.94364e-06 Final line search alpha, max atom move = 1 2.94364e-06 Iterations, force evaluations = 391 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0931 | 2.0931 | 2.0931 | 0.0 | 89.91 Neigh | 0.023524 | 0.023524 | 0.023524 | 0.0 | 1.01 Comm | 0.034332 | 0.034332 | 0.034332 | 0.0 | 1.47 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.03 Other | | 0.1761 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1175200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175200 -10.736185 -10.736185 7.9026794 -0.49849482 -0.52551074 24.732044 -10.736185 0 1175300 -10.736488 -10.736488 -0.53549577 -0.25778931 -1.0172116 -0.3314864 -10.736488 0 1175400 -10.736493 -10.736493 0.064076268 -0.20650406 0.28972224 0.10901062 -10.736493 0 1175500 -10.736494 -10.736494 0.18479702 0.49113503 0.073751102 -0.010495084 -10.736494 0 1175600 -10.736495 -10.736495 0.0073406088 0.017533556 0.026175106 -0.021686836 -10.736495 0 1175700 -10.736495 -10.736495 0.014228004 0.044297054 0.0091175531 -0.010730594 -10.736495 0 1175800 -10.736495 -10.736495 0.0074562199 -0.0088119684 0.0011282209 0.030052407 -10.736495 0 1175900 -10.736495 -10.736495 -0.00096010565 -0.0018671985 -0.00084805664 -0.00016506175 -10.736495 0 1175902 -10.736495 -10.736495 0.00028456912 0.000118154 9.4201904e-05 0.00064135147 -10.736495 0 Loop time of 4.19717 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7361848003 -10.7364952681 -10.7364952681 Force two-norm initial, final = 0.0666325 2.94647e-06 Force max component initial, final = 0.0649833 1.685e-06 Final line search alpha, max atom move = 1 1.685e-06 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4593 | 3.4593 | 3.4593 | 0.0 | 82.42 Neigh | 0.02676 | 0.02676 | 0.02676 | 0.0 | 0.64 Comm | 0.16002 | 0.16002 | 0.16002 | 0.0 | 3.81 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0013626 | 0.0013626 | 0.0013626 | 0.0 | 0.03 Other | | 0.5494 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1175902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175902 -10.729367 -10.729367 10.118341 -2.076146 0.44461109 31.986559 -10.729367 0 1176000 -10.729865 -10.729865 -0.21602292 -0.19115842 -0.21821322 -0.23869713 -10.729865 0 1176100 -10.729867 -10.729867 0.0010777123 0.030625315 0.02538907 -0.052781248 -10.729867 0 1176200 -10.729867 -10.729867 0.0029353834 0.0025397829 0.0034360938 0.0028302735 -10.729867 0 1176274 -10.729867 -10.729867 -1.6760949e-05 1.1657289e-05 5.7286886e-05 -0.00011922702 -10.729867 0 Loop time of 2.30533 on 1 procs for 372 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7293669947 -10.7298672914 -10.7298672914 Force two-norm initial, final = 0.0862946 6.7742e-07 Force max component initial, final = 0.0840689 3.1333e-07 Final line search alpha, max atom move = 0.5 1.56665e-07 Iterations, force evaluations = 372 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0087 | 2.0087 | 2.0087 | 0.0 | 87.13 Neigh | 0.086166 | 0.086166 | 0.086166 | 0.0 | 3.74 Comm | 0.091788 | 0.091788 | 0.091788 | 0.0 | 3.98 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.03 Other | | 0.1179 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1176274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176274 -10.722096 -10.722096 11.1947 -3.1739639 1.0937586 35.664305 -10.722096 0 1176300 -10.722649 -10.722649 0.10735915 -0.25627025 -0.23054056 0.80888825 -10.722649 0 1176400 -10.722702 -10.722702 0.075431682 -0.043141838 0.17346098 0.095975905 -10.722702 0 1176500 -10.722702 -10.722702 0.05175468 -0.098160998 0.079899911 0.17352513 -10.722702 0 1176600 -10.722702 -10.722702 0.036206017 -0.024043414 0.065730093 0.066931371 -10.722702 0 1176700 -10.722702 -10.722702 0.0043349499 0.0023972478 -0.0039600957 0.014567697 -10.722702 0 1176800 -10.722702 -10.722702 -0.0037660859 -7.8626351e-05 -0.00035413029 -0.010865501 -10.722702 0 1176900 -10.722702 -10.722702 0.00089153877 9.7361097e-05 0.0004681132 0.002109142 -10.722702 0 1176980 -10.722702 -10.722702 -6.5664907e-09 -1.5846944e-07 1.3559095e-07 3.1790115e-09 -10.722702 0 Loop time of 4.25968 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.722095705 -10.7227024823 -10.7227024823 Force two-norm initial, final = 0.0963995 1.57099e-08 Force max component initial, final = 0.0937707 3.67343e-09 Final line search alpha, max atom move = 0.5 1.83671e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6408 | 3.6408 | 3.6408 | 0.0 | 85.47 Neigh | 0.070001 | 0.070001 | 0.070001 | 0.0 | 1.64 Comm | 0.20587 | 0.20587 | 0.20587 | 0.0 | 4.83 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 0.03 Other | | 0.3414 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 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 : 1176980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176980 -10.715017 -10.715017 11.171653 -4.0024716 1.4294775 36.087954 -10.715017 0 1177000 -10.715565 -10.715565 -0.90814412 -1.3299157 -0.69252368 -0.70199297 -10.715565 0 1177100 -10.715629 -10.715629 -0.68370201 -1.0119328 -0.33631822 -0.70285505 -10.715629 0 1177200 -10.715631 -10.715631 0.026157914 -0.027729511 0.099090656 0.0071125971 -10.715631 0 1177300 -10.715631 -10.715631 -0.00010818574 -0.00057302991 0.00067362562 -0.00042515292 -10.715631 0 1177400 -10.715631 -10.715631 0.001277403 -0.00026188428 0.00037436785 0.0037197254 -10.715631 0 1177500 -10.715631 -10.715631 -7.028636e-05 -5.0432616e-05 1.6211271e-05 -0.00017663773 -10.715631 0 1177541 -10.715631 -10.715631 2.2976876e-05 9.0116673e-05 0.00053788712 -0.00055907316 -10.715631 0 Loop time of 3.41426 on 1 procs for 561 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.71501719 -10.7156313192 -10.7156313192 Force two-norm initial, final = 0.0977604 2.05953e-06 Force max component initial, final = 0.0949262 1.47051e-06 Final line search alpha, max atom move = 1 1.47051e-06 Iterations, force evaluations = 561 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7003 | 2.7003 | 2.7003 | 0.0 | 79.09 Neigh | 0.11696 | 0.11696 | 0.11696 | 0.0 | 3.43 Comm | 0.10279 | 0.10279 | 0.10279 | 0.0 | 3.01 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.03 Other | | 0.4929 | | | 14.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 28 Dangerous builds = 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 : 1177541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177541 -10.718505 -10.718505 -4.351436 -0.81384856 1.6449932 -13.885453 -10.718505 0 1177600 -10.718601 -10.718601 0.10221362 0.48733705 0.34899791 -0.5296941 -10.718601 0 1177700 -10.718607 -10.718607 -0.53659234 -0.70761707 -0.18343831 -0.71872165 -10.718607 0 1177800 -10.718608 -10.718608 -0.096855681 -0.050683704 -0.31054489 0.070661549 -10.718608 0 1177900 -10.718609 -10.718609 0.073525828 0.080816477 0.093154207 0.046606798 -10.718609 0 1178000 -10.718609 -10.718609 0.0081698335 0.0061810702 -0.0012950649 0.019623495 -10.718609 0 1178100 -10.718609 -10.718609 0.0086388777 0.017163708 0.012933354 -0.0041804285 -10.718609 0 1178200 -10.718609 -10.718609 -0.006428185 -0.0052554393 0.0013461564 -0.015375272 -10.718609 0 1178300 -10.718609 -10.718609 0.0016203136 0.0019777337 0.0014933229 0.0013898841 -10.718609 0 1178400 -10.718609 -10.718609 -0.00051271837 -0.00039715982 -0.00063725699 -0.00050373829 -10.718609 0 1178500 -10.718609 -10.718609 0.00022200231 0.00031190239 0.00014484624 0.0002092583 -10.718609 0 1178600 -10.718609 -10.718609 -1.0661836e-05 -1.0597473e-05 -1.0805116e-05 -1.0582918e-05 -10.718609 0 1178647 -10.718609 -10.718609 0.00010192251 3.5195892e-05 0.00017695069 9.3620934e-05 -10.718609 0 Loop time of 6.53955 on 1 procs for 1106 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7185045782 -10.7186086551 -10.7186086551 Force two-norm initial, final = 0.0376841 5.35814e-07 Force max component initial, final = 0.0365415 4.65564e-07 Final line search alpha, max atom move = 1 4.65564e-07 Iterations, force evaluations = 1106 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0172 | 6.0172 | 6.0172 | 0.0 | 92.01 Neigh | 0.027722 | 0.027722 | 0.027722 | 0.0 | 0.42 Comm | 0.16153 | 0.16153 | 0.16153 | 0.0 | 2.47 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.01 Modify | 0.0020897 | 0.0020897 | 0.0020897 | 0.0 | 0.03 Other | | 0.3307 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178647 -10.711675 -10.711675 10.082332 -4.7463328 1.9712489 33.022081 -10.711675 0 1178700 -10.71218 -10.71218 -0.10362156 0.14834352 -3.1000034 2.6407952 -10.71218 0 1178800 -10.71219 -10.71219 0.11928744 0.049729949 0.26296111 0.045171261 -10.71219 0 1178900 -10.71219 -10.71219 -0.019998505 0.065030265 0.13402043 -0.25904621 -10.71219 0 1179000 -10.712192 -10.712192 0.15790019 1.0427806 0.36683658 -0.93591664 -10.712192 0 1179100 -10.712193 -10.712193 -0.21272261 -0.14598654 -0.16426759 -0.32791368 -10.712193 0 1179200 -10.712193 -10.712193 -0.0035857771 -0.01830105 -0.014641221 0.022184939 -10.712193 0 1179300 -10.712193 -10.712193 0.01144674 0.012971262 0.00094486911 0.02042409 -10.712193 0 1179400 -10.712193 -10.712193 0.0035814445 0.0072371141 -0.0010298065 0.0045370258 -10.712193 0 1179500 -10.712193 -10.712193 0.0014866691 0.0016728437 0.0018873799 0.00089978378 -10.712193 0 1179600 -10.712193 -10.712193 -0.00059313632 0.0012147484 -0.0020585974 -0.00093555994 -10.712193 0 1179700 -10.712193 -10.712193 -0.0003281041 -0.00026358234 -0.00048961575 -0.00023111421 -10.712193 0 1179800 -10.712193 -10.712193 0.00020728534 -8.3713543e-05 -0.00029991981 0.0010054894 -10.712193 0 1179900 -10.712193 -10.712193 -4.8358367e-06 -4.8928105e-07 -7.1914403e-06 -6.8267888e-06 -10.712193 0 1180000 -10.712193 -10.712193 1.9162457e-07 2.6680061e-07 2.2316142e-07 8.4911694e-08 -10.712193 0 1180055 -10.712193 -10.712193 6.1736387e-10 -1.5606174e-10 2.7715847e-09 -7.6343138e-10 -10.712193 0 Loop time of 8.44475 on 1 procs for 1408 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7116746963 -10.7121927457 -10.7121927457 Force two-norm initial, final = 0.0898874 2.60577e-10 Force max component initial, final = 0.086885 5.4162e-11 Final line search alpha, max atom move = 0.5 2.7081e-11 Iterations, force evaluations = 1408 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8968 | 6.8968 | 6.8968 | 0.0 | 81.67 Neigh | 0.088385 | 0.088385 | 0.088385 | 0.0 | 1.05 Comm | 0.30788 | 0.30788 | 0.30788 | 0.0 | 3.65 Output | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.01 Modify | 0.023162 | 0.023162 | 0.023162 | 0.0 | 0.27 Other | | 1.128 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180055 -10.706055 -10.706055 9.0811286 -4.2525832 1.8364798 29.659489 -10.706055 0 1180100 -10.706455 -10.706455 -0.78523028 0.76157691 -3.3808492 0.26358142 -10.706455 0 1180200 -10.706474 -10.706474 0.0040491466 0.092791297 0.018454344 -0.0990982 -10.706474 0 1180300 -10.706475 -10.706475 -0.021270407 0.0097512485 0.031621252 -0.10518372 -10.706475 0 1180400 -10.706475 -10.706475 -0.051499532 -0.040044946 -0.03421979 -0.080233862 -10.706475 0 1180500 -10.706475 -10.706475 0.0015682467 0.1225913 -0.039139554 -0.07874701 -10.706475 0 1180600 -10.706475 -10.706475 -0.018498352 -0.019362152 -0.019858007 -0.016274896 -10.706475 0 1180700 -10.706475 -10.706475 -0.0087968661 -0.017543844 -0.007047802 -0.0017989522 -10.706475 0 1180800 -10.706475 -10.706475 0.0080797868 0.012120889 -0.00041780712 0.012536279 -10.706475 0 1180900 -10.706475 -10.706475 0.0004257876 -0.0004319869 0.00092522841 0.00078412129 -10.706475 0 1180938 -10.706475 -10.706475 -3.1391776e-05 -0.00018390638 0.00010894508 -1.9214028e-05 -10.706475 0 Loop time of 5.29763 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7060549651 -10.7064749305 -10.7064749305 Force two-norm initial, final = 0.0807702 7.2898e-07 Force max component initial, final = 0.0780712 4.84327e-07 Final line search alpha, max atom move = 1 4.84327e-07 Iterations, force evaluations = 883 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5831 | 4.5831 | 4.5831 | 0.0 | 86.51 Neigh | 0.091222 | 0.091222 | 0.091222 | 0.0 | 1.72 Comm | 0.14606 | 0.14606 | 0.14606 | 0.0 | 2.76 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.01 Modify | 0.0017023 | 0.0017023 | 0.0017023 | 0.0 | 0.03 Other | | 0.4752 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 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 : 1180938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180938 -10.70129 -10.70129 7.4839382 -4.0682279 1.4199774 25.100065 -10.70129 0 1181000 -10.701596 -10.701596 0.1543106 0.17258228 0.2704314 0.019918117 -10.701596 0 1181100 -10.701602 -10.701602 0.047321052 0.022960523 0.088577222 0.030425409 -10.701602 0 1181200 -10.701602 -10.701602 -0.00099959452 0.0044895883 0.0013296019 -0.0088179738 -10.701602 0 1181300 -10.701602 -10.701602 0.0016506121 0.0014448849 0.0012321348 0.0022748165 -10.701602 0 1181400 -10.701602 -10.701602 0.0001191387 0.00034471898 6.70287e-06 5.9942534e-06 -10.701602 0 1181416 -10.701602 -10.701602 0.00011818153 0.00030645159 0.00046673622 -0.0004186432 -10.701602 0 Loop time of 2.9005 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7012895833 -10.7016018431 -10.7016018431 Force two-norm initial, final = 0.0685508 2.45758e-06 Force max component initial, final = 0.0660963 1.22943e-06 Final line search alpha, max atom move = 1 1.22943e-06 Iterations, force evaluations = 478 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4789 | 2.4789 | 2.4789 | 0.0 | 85.46 Neigh | 0.065896 | 0.065896 | 0.065896 | 0.0 | 2.27 Comm | 0.070673 | 0.070673 | 0.070673 | 0.0 | 2.44 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.03 Other | | 0.2839 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 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 : 1181416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181416 -10.697452 -10.697452 6.5044901 -2.7852454 1.1278977 21.170818 -10.697452 0 1181500 -10.697662 -10.697662 -0.022940153 0.083614165 0.25518834 -0.40762296 -10.697662 0 1181600 -10.697664 -10.697664 0.11825521 0.29566477 -0.22782538 0.28692623 -10.697664 0 1181700 -10.697665 -10.697665 0.052162472 -0.057901894 0.072687737 0.14170157 -10.697665 0 1181800 -10.697666 -10.697666 -0.017293879 -0.0076859547 -0.053006725 0.008811043 -10.697666 0 1181900 -10.697666 -10.697666 0.0020648761 -0.0020602304 -0.0028436275 0.011098486 -10.697666 0 1182000 -10.697666 -10.697666 0.003023254 -0.0040841444 0.0042107976 0.0089431088 -10.697666 0 1182100 -10.697666 -10.697666 0.00046541384 0.00073833795 -9.9331406e-05 0.00075723497 -10.697666 0 1182156 -10.697666 -10.697666 -0.00083986125 -0.00035373185 -0.0015496251 -0.0006162268 -10.697666 0 Loop time of 4.43103 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6974520776 -10.6976663383 -10.6976663383 Force two-norm initial, final = 0.0575164 4.50276e-06 Force max component initial, final = 0.055769 4.08318e-06 Final line search alpha, max atom move = 1 4.08318e-06 Iterations, force evaluations = 740 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.639 | 3.639 | 3.639 | 0.0 | 82.13 Neigh | 0.044351 | 0.044351 | 0.044351 | 0.0 | 1.00 Comm | 0.16172 | 0.16172 | 0.16172 | 0.0 | 3.65 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.021753 | 0.021753 | 0.021753 | 0.0 | 0.49 Other | | 0.564 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 1182156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182156 -10.69456 -10.69456 5.0426184 -2.3078658 0.95221266 16.483508 -10.69456 0 1182200 -10.694684 -10.694684 0.22520097 -2.2889958 0.9634643 2.0011344 -10.694684 0 1182300 -10.69469 -10.69469 -0.041149029 -0.044582265 -0.066673671 -0.012191151 -10.69469 0 1182400 -10.69469 -10.69469 0.015242825 0.014334028 0.026971193 0.0044232538 -10.69469 0 1182500 -10.69469 -10.69469 0.0072226041 0.0098725285 0.0014032284 0.010392055 -10.69469 0 1182600 -10.69469 -10.69469 -6.1357808e-05 -5.6383316e-05 -6.8645775e-05 -5.9044333e-05 -10.69469 0 1182700 -10.69469 -10.69469 5.8080188e-05 8.1665479e-05 8.828121e-05 4.293875e-06 -10.69469 0 1182800 -10.69469 -10.69469 -1.7537386e-05 -1.2202267e-05 -5.5751573e-05 1.5341683e-05 -10.69469 0 1182832 -10.69469 -10.69469 3.3440044e-06 5.3340579e-06 -3.4619521e-06 8.1599075e-06 -10.69469 0 Loop time of 4.06253 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6945603792 -10.6946902296 -10.6946902296 Force two-norm initial, final = 0.0448194 2.74338e-08 Force max component initial, final = 0.0434346 2.15016e-08 Final line search alpha, max atom move = 1 2.15016e-08 Iterations, force evaluations = 676 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3892 | 3.3892 | 3.3892 | 0.0 | 83.43 Neigh | 0.04517 | 0.04517 | 0.04517 | 0.0 | 1.11 Comm | 0.28078 | 0.28078 | 0.28078 | 0.0 | 6.91 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0013103 | 0.0013103 | 0.0013103 | 0.0 | 0.03 Other | | 0.3458 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 1182832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182832 -10.692591 -10.692591 3.0784691 -1.856848 0.42709016 10.665165 -10.692591 0 1182900 -10.692648 -10.692648 0.48852837 1.0839779 0.33365651 0.047950753 -10.692648 0 1183000 -10.692651 -10.692651 -0.15060788 0.24196897 -0.30647216 -0.38732046 -10.692651 0 1183100 -10.692652 -10.692652 -0.00061375095 0.10565941 -0.1255702 0.018069531 -10.692652 0 1183200 -10.692653 -10.692653 -0.10079526 -0.16571203 -0.069755341 -0.066918414 -10.692653 0 1183300 -10.692653 -10.692653 -0.0020840312 -0.0046885524 -0.00048868381 -0.0010748575 -10.692653 0 1183400 -10.692653 -10.692653 -0.00088424233 0.00072112472 3.4101298e-06 -0.0033772618 -10.692653 0 1183500 -10.692653 -10.692653 -6.5127914e-06 5.1490093e-05 -9.3106443e-05 2.2077976e-05 -10.692653 0 1183538 -10.692653 -10.692653 1.2945801e-09 7.0529768e-08 1.6920103e-08 -8.3566131e-08 -10.692653 0 Loop time of 4.19047 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6925912852 -10.69265273 -10.69265273 Force two-norm initial, final = 0.0291782 3.2777e-08 Force max component initial, final = 0.0281098 8.05335e-09 Final line search alpha, max atom move = 0.5 4.02668e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6893 | 3.6893 | 3.6893 | 0.0 | 88.04 Neigh | 0.023539 | 0.023539 | 0.023539 | 0.0 | 0.56 Comm | 0.078217 | 0.078217 | 0.078217 | 0.0 | 1.87 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.03 Other | | 0.3978 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 1183538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183538 -10.691513 -10.691513 1.6515112 -0.92047162 0.15840428 5.7166009 -10.691513 0 1183600 -10.691532 -10.691532 -0.12934891 -0.034545875 -0.32514807 -0.028352784 -10.691532 0 1183700 -10.691533 -10.691533 0.040258868 0.051750958 -0.0065996814 0.075625328 -10.691533 0 1183800 -10.691533 -10.691533 0.055495242 0.040254242 0.11481378 0.011417708 -10.691533 0 1183900 -10.691533 -10.691533 0.00018038463 0.0029984303 -0.012671075 0.010213799 -10.691533 0 1184000 -10.691533 -10.691533 0.0045730394 0.0037744326 -0.0014502951 0.011394981 -10.691533 0 1184100 -10.691533 -10.691533 -0.0056660946 -0.0049826283 -0.0069810277 -0.0050346277 -10.691533 0 1184200 -10.691533 -10.691533 0.00086909503 0.0021500006 0.0017668979 -0.0013096134 -10.691533 0 1184300 -10.691533 -10.691533 -2.7409251e-06 2.2836044e-05 2.9748191e-07 -3.1356301e-05 -10.691533 0 1184400 -10.691533 -10.691533 -2.2140863e-05 -2.7785287e-05 -2.8902419e-05 -9.7348825e-06 -10.691533 0 1184426 -10.691533 -10.691533 2.8768288e-06 5.5645561e-06 8.2338507e-06 -5.1679204e-06 -10.691533 0 Loop time of 5.27503 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6915131473 -10.691532984 -10.691532984 Force two-norm initial, final = 0.0156341 3.95626e-08 Force max component initial, final = 0.0150696 2.17071e-08 Final line search alpha, max atom move = 1 2.17071e-08 Iterations, force evaluations = 888 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.499 | 4.499 | 4.499 | 0.0 | 85.29 Neigh | 0.0021951 | 0.0021951 | 0.0021951 | 0.0 | 0.04 Comm | 0.1823 | 0.1823 | 0.1823 | 0.0 | 3.46 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.0017169 | 0.0017169 | 0.0017169 | 0.0 | 0.03 Other | | 0.5896 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 1184426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184426 -10.691318 -10.691318 0.15263185 -0.19920171 -0.14128027 0.79837752 -10.691318 0 1184500 -10.691319 -10.691319 -0.089485637 -0.066347095 -0.12987472 -0.072235092 -10.691319 0 1184600 -10.691319 -10.691319 0.0094810207 0.014663012 0.0036024096 0.010177641 -10.691319 0 1184700 -10.691319 -10.691319 -0.030430399 -0.019726855 -0.031426081 -0.040138262 -10.691319 0 1184800 -10.691319 -10.691319 -0.00025401222 -6.1013495e-05 -7.695724e-05 -0.00062406592 -10.691319 0 1184900 -10.691319 -10.691319 7.8222925e-05 -2.3496056e-05 5.9262645e-05 0.00019890219 -10.691319 0 Loop time of 2.80554 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 = -10.6913176045 -10.6913188029 -10.6913188029 Force two-norm initial, final = 0.00238342 6.00781e-07 Force max component initial, final = 0.00210481 5.24376e-07 Final line search alpha, max atom move = 1 5.24376e-07 Iterations, force evaluations = 474 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4186 | 2.4186 | 2.4186 | 0.0 | 86.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037118 | 0.037118 | 0.037118 | 0.0 | 1.32 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.03 Other | | 0.3487 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184900 -10.691996 -10.691996 -1.1039848 0.51022811 -0.21454105 -3.6076414 -10.691996 0 1185000 -10.692003 -10.692003 -0.041904012 -0.016655975 -0.060972364 -0.048083698 -10.692003 0 1185100 -10.692003 -10.692003 0.018485199 0.0093317816 0.023270834 0.02285298 -10.692003 0 1185200 -10.692003 -10.692003 0.021278809 0.02155693 -0.0058714548 0.048150952 -10.692003 0 1185300 -10.692003 -10.692003 0.00082929376 0.0029500005 -0.0019546292 0.0014925099 -10.692003 0 1185392 -10.692003 -10.692003 -0.00017047715 -0.00015773914 -0.00026636229 -8.7330026e-05 -10.692003 0 Loop time of 2.91921 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.691995543 -10.6920030389 -10.6920030389 Force two-norm initial, final = 0.0098393 1.0273e-06 Force max component initial, final = 0.00951112 7.02198e-07 Final line search alpha, max atom move = 1 7.02198e-07 Iterations, force evaluations = 492 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1448 | 2.1448 | 2.1448 | 0.0 | 73.47 Neigh | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.04 Comm | 0.11124 | 0.11124 | 0.11124 | 0.0 | 3.81 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.03 Other | | 0.661 | | | 22.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 1185392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185392 -10.693557 -10.693557 -2.7358379 1.0343957 -0.56534496 -8.6765644 -10.693557 0 1185400 -10.693582 -10.693582 0.27850074 0.50344291 0.61208916 -0.28002986 -10.693582 0 1185500 -10.693595 -10.693595 -0.0079597249 0.0088613012 -0.02294156 -0.0097989161 -10.693595 0 1185600 -10.693595 -10.693595 0.006248852 0.02564785 0.0078813597 -0.014782653 -10.693595 0 1185700 -10.693595 -10.693595 7.9400455e-05 -8.4292493e-06 0.00025968086 -1.3050249e-05 -10.693595 0 1185780 -10.693595 -10.693595 -0.00015797759 -0.00070107681 8.8025039e-05 0.00013911901 -10.693595 0 Loop time of 2.30949 on 1 procs for 388 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6935568937 -10.6935954132 -10.6935954132 Force two-norm initial, final = 0.0235321 1.93061e-06 Force max component initial, final = 0.0228735 1.84793e-06 Final line search alpha, max atom move = 1 1.84793e-06 Iterations, force evaluations = 388 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9192 | 1.9192 | 1.9192 | 0.0 | 83.10 Neigh | 0.044049 | 0.044049 | 0.044049 | 0.0 | 1.91 Comm | 0.14453 | 0.14453 | 0.14453 | 0.0 | 6.26 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.03 Other | | 0.2008 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 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 : 1185780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185780 -10.696038 -10.696038 -3.9567078 2.0549724 -0.76565832 -13.159437 -10.696038 0 1185800 -10.696111 -10.696111 1.0284429 3.1015028 -0.087945853 0.071771902 -10.696111 0 1185900 -10.696124 -10.696124 -0.22999774 -0.39526821 -0.84401134 0.54928633 -10.696124 0 1186000 -10.696126 -10.696126 -0.099538947 -0.072930009 0.062365377 -0.28805221 -10.696126 0 1186100 -10.696126 -10.696126 -0.0240947 -0.056849559 -0.04521618 0.029781638 -10.696126 0 1186200 -10.696126 -10.696126 -0.0063306393 -0.011919828 -0.014760818 0.0076887282 -10.696126 0 1186300 -10.696126 -10.696126 0.0019482476 -0.0039745914 0.0087874332 0.0010319009 -10.696126 0 1186400 -10.696126 -10.696126 1.6251095e-05 0.00024735169 -0.00023553012 3.6931719e-05 -10.696126 0 1186500 -10.696126 -10.696126 2.4563699e-05 -0.00012468534 -7.8264498e-05 0.00027664093 -10.696126 0 1186570 -10.696126 -10.696126 5.5336058e-06 2.8155106e-05 2.8838158e-05 -4.0392446e-05 -10.696126 0 Loop time of 4.74128 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6960375209 -10.6961264536 -10.6961264536 Force two-norm initial, final = 0.0358486 1.59461e-07 Force max component initial, final = 0.0346866 1.0647e-07 Final line search alpha, max atom move = 1 1.0647e-07 Iterations, force evaluations = 790 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1678 | 4.1678 | 4.1678 | 0.0 | 87.90 Neigh | 0.025716 | 0.025716 | 0.025716 | 0.0 | 0.54 Comm | 0.21174 | 0.21174 | 0.21174 | 0.0 | 4.47 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.001545 | 0.001545 | 0.001545 | 0.0 | 0.03 Other | | 0.3342 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1186570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186570 -10.699443 -10.699443 -5.3245999 2.2505048 -0.94560915 -17.278695 -10.699443 0 1186600 -10.699589 -10.699589 -1.2840005 -1.2141491 -0.68936175 -1.9484906 -10.699589 0 1186700 -10.699603 -10.699603 -0.072734714 -0.17555122 0.22067987 -0.26333279 -10.699603 0 1186800 -10.699603 -10.699603 0.0073113611 -0.01476666 0.012783133 0.02391761 -10.699603 0 1186900 -10.699603 -10.699603 -0.019679865 -0.028467447 0.0024479378 -0.033020086 -10.699603 0 1187000 -10.699603 -10.699603 0.0055514423 -0.0091450707 0.013976224 0.011823173 -10.699603 0 1187041 -10.699603 -10.699603 -0.00075180176 -0.0011194125 -0.0003842147 -0.00075177803 -10.699603 0 Loop time of 2.85251 on 1 procs for 471 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6994434844 -10.6996030256 -10.6996030256 Force two-norm initial, final = 0.0469342 4.31677e-06 Force max component initial, final = 0.0455352 2.94913e-06 Final line search alpha, max atom move = 1 2.94913e-06 Iterations, force evaluations = 471 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.42 | 2.42 | 2.42 | 0.0 | 84.84 Neigh | 0.069761 | 0.069761 | 0.069761 | 0.0 | 2.45 Comm | 0.078444 | 0.078444 | 0.078444 | 0.0 | 2.75 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.03 Other | | 0.2832 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187041 -10.703773 -10.703773 -6.6131345 2.7515048 -1.2245424 -21.366366 -10.703773 0 1187100 -10.704005 -10.704005 -0.047409847 -0.35020859 0.56535286 -0.35737381 -10.704005 0 1187200 -10.704014 -10.704014 0.53279216 0.19811174 0.82288704 0.5773777 -10.704014 0 1187300 -10.704017 -10.704017 0.18603997 0.061644818 0.42177116 0.074703928 -10.704017 0 1187400 -10.70402 -10.70402 0.10482074 0.087514748 0.10949913 0.11744834 -10.70402 0 1187500 -10.704021 -10.704021 -0.00078976681 -0.043325979 0.028669705 0.012286973 -10.704021 0 1187600 -10.704021 -10.704021 -0.0011102851 -0.0054236529 -0.0026780383 0.0047708359 -10.704021 0 1187700 -10.704021 -10.704021 -0.0071756417 -0.0054537644 -0.012954884 -0.0031182768 -10.704021 0 1187786 -10.704021 -10.704021 2.6919707e-05 -0.0001819935 -5.0697477e-06 0.00026782237 -10.704021 0 Loop time of 4.49259 on 1 procs for 745 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.703773305 -10.7040207379 -10.7040207379 Force two-norm initial, final = 0.0580354 1.10391e-06 Force max component initial, final = 0.0562924 7.05619e-07 Final line search alpha, max atom move = 1 7.05619e-07 Iterations, force evaluations = 745 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6764 | 3.6764 | 3.6764 | 0.0 | 81.83 Neigh | 0.047181 | 0.047181 | 0.047181 | 0.0 | 1.05 Comm | 0.18162 | 0.18162 | 0.18162 | 0.0 | 4.04 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0014248 | 0.0014248 | 0.0014248 | 0.0 | 0.03 Other | | 0.5857 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3386 ave 3386 max 3386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1187786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187786 -10.70898 -10.70898 -7.7479852 3.2683461 -1.5244301 -24.987872 -10.70898 0 1187800 -10.709256 -10.709256 0.32646895 1.2151067 -4.4861391 4.2504392 -10.709256 0 1187900 -10.709323 -10.709323 0.33705654 0.39288795 0.56229 0.055991675 -10.709323 0 1188000 -10.709324 -10.709324 0.09797794 0.15579982 0.0088388319 0.12929517 -10.709324 0 1188100 -10.709324 -10.709324 0.012186758 -0.010712456 0.020820886 0.026451845 -10.709324 0 1188200 -10.709324 -10.709324 -0.0013658464 -0.0018726413 -0.0004244472 -0.0018004508 -10.709324 0 1188300 -10.709324 -10.709324 -0.00035445204 -0.00059805431 1.968181e-05 -0.00048498361 -10.709324 0 1188400 -10.709324 -10.709324 -3.3088002e-05 -8.1194132e-05 2.4796457e-05 -4.2866329e-05 -10.709324 0 1188492 -10.709324 -10.709324 -1.2357659e-08 -4.3209653e-08 -1.5932212e-07 1.654588e-07 -10.709324 0 Loop time of 4.23917 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7089804617 -10.7093239713 -10.7093239713 Force two-norm initial, final = 0.0679046 3.68499e-08 Force max component initial, final = 0.0658119 6.63397e-09 Final line search alpha, max atom move = 0.5 3.31699e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5039 | 3.5039 | 3.5039 | 0.0 | 82.66 Neigh | 0.028985 | 0.028985 | 0.028985 | 0.0 | 0.68 Comm | 0.13969 | 0.13969 | 0.13969 | 0.0 | 3.30 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.021692 | 0.021692 | 0.021692 | 0.0 | 0.51 Other | | 0.5446 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1188492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188492 -10.714969 -10.714969 -8.5665714 3.7919297 -1.657266 -27.834378 -10.714969 0 1188500 -10.715258 -10.715258 1.7474976 2.0608648 1.9055327 1.2760954 -10.715258 0 1188600 -10.715399 -10.715399 0.20080847 -0.52448032 0.2509707 0.87593502 -10.715399 0 1188700 -10.715401 -10.715401 -0.024055462 -0.20492053 0.11166295 0.021091199 -10.715401 0 1188800 -10.715401 -10.715401 0.0406327 0.10079163 0.029368475 -0.0082620052 -10.715401 0 1188900 -10.715401 -10.715401 0.017568316 -0.025482846 0.031668477 0.046519317 -10.715401 0 1189000 -10.715401 -10.715401 -0.0064873324 -0.0057973128 -0.015356607 0.0016919228 -10.715401 0 1189100 -10.715401 -10.715401 -0.0057112922 -0.0080574023 0.0023894187 -0.011465893 -10.715401 0 1189200 -10.715401 -10.715401 0.0020699958 0.0016987176 0.0010121081 0.0034991619 -10.715401 0 1189300 -10.715401 -10.715401 0.0001850261 0.0001782864 0.00014671406 0.00023007785 -10.715401 0 1189400 -10.715401 -10.715401 9.2050222e-06 8.8217717e-06 1.292542e-05 5.8678743e-06 -10.715401 0 1189500 -10.715401 -10.715401 4.6232424e-07 8.7196529e-07 8.7699825e-07 -3.6199083e-07 -10.715401 0 1189549 -10.715401 -10.715401 -1.5846954e-09 -2.4251708e-09 -1.2065581e-09 -1.1223573e-09 -10.715401 0 Loop time of 6.39107 on 1 procs for 1057 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7149687102 -10.7154011376 -10.7154011376 Force two-norm initial, final = 0.0756886 3.07602e-10 Force max component initial, final = 0.0732808 5.2358e-11 Final line search alpha, max atom move = 0.5 2.6179e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5805 | 5.5805 | 5.5805 | 0.0 | 87.32 Neigh | 0.085267 | 0.085267 | 0.085267 | 0.0 | 1.33 Comm | 0.23352 | 0.23352 | 0.23352 | 0.0 | 3.65 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.01 Modify | 0.022506 | 0.022506 | 0.022506 | 0.0 | 0.35 Other | | 0.4689 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189549 -10.721548 -10.721548 -9.1625075 3.8018119 -1.6875849 -29.601749 -10.721548 0 1189600 -10.722022 -10.722022 -0.012954611 -0.18308342 -0.45890617 0.60312576 -10.722022 0 1189700 -10.722039 -10.722039 -0.0790466 -0.0073311539 0.34629818 -0.57610682 -10.722039 0 1189800 -10.72204 -10.72204 -0.29000807 -0.36994936 -0.26389469 -0.23618017 -10.72204 0 1189900 -10.722042 -10.722042 -0.1177915 -0.10117274 -0.14064745 -0.11155433 -10.722042 0 1190000 -10.722044 -10.722044 0.0012854829 -0.0030331846 -0.0024994287 0.0093890619 -10.722044 0 1190100 -10.722044 -10.722044 0.001165497 0.0003180202 0.0021461773 0.0010322936 -10.722044 0 1190200 -10.722044 -10.722044 3.3433723e-05 0.00017149491 -0.00015771328 8.6519539e-05 -10.722044 0 1190246 -10.722044 -10.722044 -1.3403463e-06 -5.6163106e-07 -3.7954974e-07 -3.0798581e-06 -10.722044 0 Loop time of 4.26674 on 1 procs for 697 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7215480852 -10.7220437519 -10.7220437519 Force two-norm initial, final = 0.0804124 1.0885e-08 Force max component initial, final = 0.0779015 8.1056e-09 Final line search alpha, max atom move = 1 8.1056e-09 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.642 | 3.642 | 3.642 | 0.0 | 85.36 Neigh | 0.07717 | 0.07717 | 0.07717 | 0.0 | 1.81 Comm | 0.058572 | 0.058572 | 0.058572 | 0.0 | 1.37 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.0012975 | 0.0012975 | 0.0012975 | 0.0 | 0.03 Other | | 0.4875 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190246 -10.728349 -10.728349 -9.3224245 3.2982659 -1.5536742 -29.711865 -10.728349 0 1190300 -10.728838 -10.728838 0.42004383 0.3491594 0.47199549 0.43897658 -10.728838 0 1190400 -10.728854 -10.728854 -0.011448124 -0.0028597226 -0.009786521 -0.021698128 -10.728854 0 1190500 -10.728854 -10.728854 0.0049875318 0.0088142059 -0.00087179755 0.0070201871 -10.728854 0 1190600 -10.728854 -10.728854 -0.0015216159 -0.0014445666 -0.0014565345 -0.0016637465 -10.728854 0 1190639 -10.728854 -10.728854 -0.00093750917 -0.0010606862 -0.0013509996 -0.00040084163 -10.728854 0 Loop time of 2.39524 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.728348981 -10.7288536301 -10.7288536301 Force two-norm initial, final = 0.0805442 5.19258e-06 Force max component initial, final = 0.0781577 3.55261e-06 Final line search alpha, max atom move = 1 3.55261e-06 Iterations, force evaluations = 393 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0388 | 2.0388 | 2.0388 | 0.0 | 85.12 Neigh | 0.025923 | 0.025923 | 0.025923 | 0.0 | 1.08 Comm | 0.12857 | 0.12857 | 0.12857 | 0.0 | 5.37 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.03 Other | | 0.201 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 1190639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190639 -10.734805 -10.734805 -8.6424015 2.6639079 -1.1786481 -27.412464 -10.734805 0 1190700 -10.735225 -10.735225 -0.088100294 1.2066355 2.4511291 -3.9220655 -10.735225 0 1190800 -10.735238 -10.735238 -0.01264071 -0.013332265 -0.14529118 0.12070131 -10.735238 0 1190900 -10.735238 -10.735238 -0.1309456 -0.15445405 -0.12055838 -0.11782435 -10.735238 0 1191000 -10.735238 -10.735238 -0.0088633194 -0.023466968 0.018185281 -0.021308272 -10.735238 0 1191100 -10.735238 -10.735238 -0.0076742064 0.0016423025 -0.014832434 -0.0098324872 -10.735238 0 1191200 -10.735238 -10.735238 -0.00065622545 0.0008253999 -0.00055070962 -0.0022433666 -10.735238 0 1191300 -10.735238 -10.735238 -0.0016432942 -0.00036169701 -0.003899893 -0.00066829266 -10.735238 0 1191400 -10.735238 -10.735238 -0.00029836819 -0.00017570363 -0.00054558918 -0.00017381174 -10.735238 0 1191453 -10.735238 -10.735238 -1.894747e-07 -2.9509687e-06 -1.2849601e-06 3.6675047e-06 -10.735238 0 Loop time of 4.95459 on 1 procs for 814 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7348054645 -10.7352380021 -10.7352380021 Force two-norm initial, final = 0.0741937 1.32249e-08 Force max component initial, final = 0.0720789 9.64426e-09 Final line search alpha, max atom move = 1 9.64426e-09 Iterations, force evaluations = 814 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0579 | 4.0579 | 4.0579 | 0.0 | 81.90 Neigh | 0.11721 | 0.11721 | 0.11721 | 0.0 | 2.37 Comm | 0.16472 | 0.16472 | 0.16472 | 0.0 | 3.32 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0015454 | 0.0015454 | 0.0015454 | 0.0 | 0.03 Other | | 0.6129 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1191453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191453 -10.740154 -10.740154 -7.2341103 1.5062275 -0.68543027 -22.523128 -10.740154 0 1191500 -10.740423 -10.740423 -0.14215402 3.7710155 -4.24241 0.044932539 -10.740423 0 1191600 -10.740442 -10.740442 -0.090611768 -0.069666142 -0.10006425 -0.10210491 -10.740442 0 1191700 -10.740442 -10.740442 -0.00039828764 0.00054340117 0.00071066388 -0.002448928 -10.740442 0 1191800 -10.740442 -10.740442 0.0019026629 0.0026947406 0.0034060777 -0.00039282958 -10.740442 0 1191808 -10.740442 -10.740442 1.8984655e-07 2.1358486e-06 -2.9310964e-06 1.3647874e-06 -10.740442 0 Loop time of 2.21183 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7401539216 -10.7404423415 -10.7404423415 Force two-norm initial, final = 0.0607778 2.88947e-07 Force max component initial, final = 0.0592008 6.20201e-08 Final line search alpha, max atom move = 0.5 3.101e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8103 | 1.8103 | 1.8103 | 0.0 | 81.85 Neigh | 0.11183 | 0.11183 | 0.11183 | 0.0 | 5.06 Comm | 0.034262 | 0.034262 | 0.034262 | 0.0 | 1.55 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.020959 | 0.020959 | 0.020959 | 0.0 | 0.95 Other | | 0.2343 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1191808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191808 -10.743581 -10.743581 -4.6582032 -0.0065297536 0.28300075 -14.251081 -10.743581 0 1191900 -10.743697 -10.743697 0.07392093 0.064979633 0.13551167 0.021271487 -10.743697 0 1192000 -10.743698 -10.743698 -0.00050587047 0.011949691 -0.041054873 0.027587571 -10.743698 0 1192100 -10.743698 -10.743698 -0.0059954676 0.0054201822 -0.0091897564 -0.014216829 -10.743698 0 1192200 -10.743698 -10.743698 0.0036407306 -0.0059624254 0.0015257017 0.015358915 -10.743698 0 1192300 -10.743698 -10.743698 -0.005998348 -0.012112041 -0.0074135611 0.001530558 -10.743698 0 1192378 -10.743698 -10.743698 -0.00071885161 -0.00065329145 -0.0008029983 -0.00070026508 -10.743698 0 Loop time of 3.43764 on 1 procs for 570 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.743580698 -10.7436978132 -10.7436978132 Force two-norm initial, final = 0.0383891 3.38405e-06 Force max component initial, final = 0.0374471 2.10965e-06 Final line search alpha, max atom move = 1 2.10965e-06 Iterations, force evaluations = 570 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8659 | 2.8659 | 2.8659 | 0.0 | 83.37 Neigh | 0.044207 | 0.044207 | 0.044207 | 0.0 | 1.29 Comm | 0.11434 | 0.11434 | 0.11434 | 0.0 | 3.33 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.03 Other | | 0.412 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 1192378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192378 -10.744458 -10.744458 -1.1220829 -1.6977503 1.6381968 -3.3066951 -10.744458 0 1192400 -10.744469 -10.744469 0.00088334142 0.0098123463 0.020780082 -0.027942404 -10.744469 0 1192500 -10.74447 -10.74447 -0.08547732 -0.079824131 -0.10394736 -0.072660469 -10.74447 0 1192600 -10.74447 -10.74447 0.0041277071 0.0073085885 0.0049017703 0.00017276242 -10.74447 0 1192700 -10.74447 -10.74447 -0.0020649313 0.00066768933 -0.0051681529 -0.0016943304 -10.74447 0 1192800 -10.74447 -10.74447 0.00036274779 0.00039043089 0.00030677565 0.00039103684 -10.74447 0 1192859 -10.74447 -10.74447 -0.00062366488 -0.00062667477 -0.00041171168 -0.00083260819 -10.74447 0 Loop time of 2.87526 on 1 procs for 481 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7444581585 -10.7444700721 -10.7444700721 Force two-norm initial, final = 0.0110174 2.956e-06 Force max component initial, final = 0.00868734 2.18745e-06 Final line search alpha, max atom move = 1 2.18745e-06 Iterations, force evaluations = 481 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5218 | 2.5218 | 2.5218 | 0.0 | 87.71 Neigh | 0.0021679 | 0.0021679 | 0.0021679 | 0.0 | 0.08 Comm | 0.090548 | 0.090548 | 0.090548 | 0.0 | 3.15 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.03 Other | | 0.2596 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 1192859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192859 -10.74267 -10.74267 2.4314179 -3.4080587 2.7960513 7.9062612 -10.74267 0 1192900 -10.742707 -10.742707 0.0023562158 0.046104396 -0.59153002 0.55249427 -10.742707 0 1193000 -10.742708 -10.742708 5.4250159e-05 -0.0077537531 0.024351829 -0.016435325 -10.742708 0 1193100 -10.742708 -10.742708 -0.00032849403 1.4279789e-05 5.4165865e-05 -0.0010539277 -10.742708 0 1193190 -10.742708 -10.742708 -0.00043779934 0.00090961801 -0.00014525714 -0.0020777589 -10.742708 0 Loop time of 2.00176 on 1 procs for 331 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7426695192 -10.7427082058 -10.7427082058 Force two-norm initial, final = 0.0243 5.98966e-06 Force max component initial, final = 0.0207704 5.45825e-06 Final line search alpha, max atom move = 1 5.45825e-06 Iterations, force evaluations = 331 661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7297 | 1.7297 | 1.7297 | 0.0 | 86.41 Neigh | 0.02362 | 0.02362 | 0.02362 | 0.0 | 1.18 Comm | 0.073336 | 0.073336 | 0.073336 | 0.0 | 3.66 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.021094 | 0.021094 | 0.021094 | 0.0 | 1.05 Other | | 0.1539 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193190 -10.738707 -10.738707 5.5176151 -4.7512083 3.6833366 17.620717 -10.738707 0 1193200 -10.738837 -10.738837 -1.0073112 -1.6843656 -0.5439541 -0.79361392 -10.738837 0 1193300 -10.73887 -10.73887 -0.13332958 -0.026771575 -0.071169372 -0.30204778 -10.73887 0 1193400 -10.73887 -10.73887 -0.047591248 -0.046981869 -0.025951398 -0.069840476 -10.73887 0 1193500 -10.73887 -10.73887 -0.107232 -0.088471886 -0.090909703 -0.1423144 -10.73887 0 1193600 -10.73887 -10.73887 0.020322167 0.041862269 0.025052063 -0.0059478299 -10.73887 0 1193700 -10.73887 -10.73887 0.0019734247 0.0034217668 -0.0013988743 0.0038973815 -10.73887 0 1193800 -10.73887 -10.73887 -0.00098591334 0.00075481423 -0.0046215941 0.0009090399 -10.73887 0 1193889 -10.73887 -10.73887 -0.00052795394 -0.00066881339 -0.00032230027 -0.00059274816 -10.73887 0 Loop time of 4.24991 on 1 procs for 699 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 = -10.7387065403 -10.7388702244 -10.7388702244 Force two-norm initial, final = 0.0500231 2.50133e-06 Force max component initial, final = 0.0462953 1.75784e-06 Final line search alpha, max atom move = 1 1.75784e-06 Iterations, force evaluations = 699 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5298 | 3.5298 | 3.5298 | 0.0 | 83.06 Neigh | 0.082976 | 0.082976 | 0.082976 | 0.0 | 1.95 Comm | 0.12323 | 0.12323 | 0.12323 | 0.0 | 2.90 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.017683 | 0.017683 | 0.017683 | 0.0 | 0.42 Other | | 0.4959 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193889 -10.733402 -10.733402 7.6530415 -5.5392477 4.153886 24.344486 -10.733402 0 1193900 -10.733641 -10.733641 -0.38287755 -0.68008895 -0.27511398 -0.19342972 -10.733641 0 1194000 -10.733696 -10.733696 -0.018460433 -0.3575168 0.21042889 0.091706613 -10.733696 0 1194100 -10.733698 -10.733698 0.14938069 0.11864659 0.11554762 0.21394785 -10.733698 0 1194200 -10.733699 -10.733699 0.25929804 -0.01785418 0.34147847 0.45426985 -10.733699 0 1194300 -10.7337 -10.7337 0.0050858893 0.18376767 -0.099261269 -0.069248729 -10.7337 0 1194400 -10.7337 -10.7337 -0.010620177 -0.025615826 0.04169867 -0.047943374 -10.7337 0 1194500 -10.7337 -10.7337 5.3465702e-05 0.002363968 0.0053935203 -0.0075970912 -10.7337 0 1194600 -10.7337 -10.7337 0.00072748007 -0.0004251554 0.00058247523 0.0020251204 -10.7337 0 1194700 -10.7337 -10.7337 -0.0004061496 0.00018945949 -0.0003770355 -0.0010308728 -10.7337 0 1194747 -10.7337 -10.7337 1.5551476e-07 5.1954154e-06 -3.0484808e-07 -4.424023e-06 -10.7337 0 Loop time of 5.13581 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7334015159 -10.7337002366 -10.7337002366 Force two-norm initial, final = 0.0680241 2.66571e-08 Force max component initial, final = 0.0639738 1.36592e-08 Final line search alpha, max atom move = 1 1.36592e-08 Iterations, force evaluations = 858 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4062 | 4.4062 | 4.4062 | 0.0 | 85.79 Neigh | 0.025751 | 0.025751 | 0.025751 | 0.0 | 0.50 Comm | 0.20603 | 0.20603 | 0.20603 | 0.0 | 4.01 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.01 Modify | 0.0016468 | 0.0016468 | 0.0016468 | 0.0 | 0.03 Other | | 0.4959 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 1194747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194747 -10.727603 -10.727603 8.6745655 -6.1096716 4.2673806 27.865987 -10.727603 0 1194800 -10.72797 -10.72797 0.068745241 -0.23700983 -1.5746274 2.017873 -10.72797 0 1194900 -10.727982 -10.727982 0.0076440284 0.029136091 0.028357097 -0.034561103 -10.727982 0 1195000 -10.727982 -10.727982 -0.035834085 -0.040267936 -0.020424552 -0.046809767 -10.727982 0 1195100 -10.727982 -10.727982 -0.0029942123 -0.044496312 0.024846584 0.010667091 -10.727982 0 1195200 -10.727982 -10.727982 -0.014964979 -0.023808917 -0.019928158 -0.0011578635 -10.727982 0 1195300 -10.727982 -10.727982 -4.1266356e-05 -0.0052567265 -0.0023568067 0.0074897341 -10.727982 0 1195400 -10.727982 -10.727982 0.0012039309 0.00056835872 4.3859298e-06 0.0030390481 -10.727982 0 1195500 -10.727982 -10.727982 7.2844934e-05 0.0001082738 3.5970661e-06 0.00010666393 -10.727982 0 1195600 -10.727982 -10.727982 -7.896131e-07 6.9120431e-06 4.5406724e-08 -9.3262891e-06 -10.727982 0 1195700 -10.727982 -10.727982 1.9024908e-08 -4.9700337e-07 2.9593915e-07 2.5813894e-07 -10.727982 0 1195800 -10.727982 -10.727982 1.4661719e-08 6.1819191e-09 2.400456e-08 1.3798679e-08 -10.727982 0 1195803 -10.727982 -10.727982 2.8432328e-10 5.396233e-10 -2.2533886e-09 2.5667352e-09 -10.727982 0 Loop time of 6.37885 on 1 procs for 1056 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.727603408 -10.7279820766 -10.7279820766 Force two-norm initial, final = 0.0774983 1.37476e-11 Force max component initial, final = 0.0732489 6.74645e-12 Final line search alpha, max atom move = 0.5 3.37323e-12 Iterations, force evaluations = 1056 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4363 | 5.4363 | 5.4363 | 0.0 | 85.22 Neigh | 0.053791 | 0.053791 | 0.053791 | 0.0 | 0.84 Comm | 0.14037 | 0.14037 | 0.14037 | 0.0 | 2.20 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.01 Modify | 0.022413 | 0.022413 | 0.022413 | 0.0 | 0.35 Other | | 0.7256 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 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 : 1195803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195803 -10.721969 -10.721969 8.407637 -6.0700324 3.9029978 27.389946 -10.721969 0 1195900 -10.722336 -10.722336 0.3159533 0.49046558 0.3324211 0.12497322 -10.722336 0 1196000 -10.722339 -10.722339 -0.16382179 -0.23200338 -0.016144784 -0.24331719 -10.722339 0 1196100 -10.722339 -10.722339 -0.0031219984 9.7897832e-06 0.0061166582 -0.015492443 -10.722339 0 1196200 -10.722339 -10.722339 -0.0082423757 -0.0068502054 -0.0068322331 -0.011044689 -10.722339 0 1196300 -10.722339 -10.722339 -0.00012342989 -0.00022280654 -0.00027313033 0.0001256472 -10.722339 0 1196400 -10.722339 -10.722339 6.7578048e-07 -8.972515e-07 9.1109584e-07 2.0134971e-06 -10.722339 0 1196500 -10.722339 -10.722339 2.0633678e-07 2.1206677e-07 1.7489125e-07 2.3205233e-07 -10.722339 0 1196509 -10.722339 -10.722339 2.2059877e-10 7.2005359e-09 -4.1578232e-09 -2.3809163e-09 -10.722339 0 Loop time of 4.30847 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7219692494 -10.7223392503 -10.7223392503 Force two-norm initial, final = 0.076162 5.06955e-10 Force max component initial, final = 0.0720225 1.28337e-10 Final line search alpha, max atom move = 0.5 6.41685e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6893 | 3.6893 | 3.6893 | 0.0 | 85.63 Neigh | 0.074281 | 0.074281 | 0.074281 | 0.0 | 1.72 Comm | 0.099656 | 0.099656 | 0.099656 | 0.0 | 2.31 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.001375 | 0.001375 | 0.001375 | 0.0 | 0.03 Other | | 0.4437 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 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 : 1196509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196509 -10.716845 -10.716845 8.0037649 -5.1025128 3.5477429 25.566064 -10.716845 0 1196600 -10.717166 -10.717166 -0.27369764 0.34360955 -2.23098 1.0662775 -10.717166 0 1196700 -10.717168 -10.717168 -0.14996272 -0.04267219 -0.23926161 -0.16795437 -10.717168 0 1196800 -10.717168 -10.717168 -0.03935202 -0.12100257 0.011694112 -0.008747604 -10.717168 0 1196900 -10.717168 -10.717168 -0.018232132 -0.032675105 -0.039108639 0.017087347 -10.717168 0 1197000 -10.717168 -10.717168 -0.0021548697 -0.001645639 0.00044123783 -0.0052602079 -10.717168 0 1197040 -10.717168 -10.717168 -7.9991446e-05 -0.00015971345 -0.00010035992 2.009903e-05 -10.717168 0 Loop time of 3.25122 on 1 procs for 531 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7168454328 -10.7171683894 -10.7171683894 Force two-norm initial, final = 0.0707578 5.46216e-07 Force max component initial, final = 0.0672493 4.20298e-07 Final line search alpha, max atom move = 1 4.20298e-07 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9153 | 2.9153 | 2.9153 | 0.0 | 89.67 Neigh | 0.045413 | 0.045413 | 0.045413 | 0.0 | 1.40 Comm | 0.09705 | 0.09705 | 0.09705 | 0.0 | 2.99 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.03 Other | | 0.1923 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 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 : 1197040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197040 -10.712491 -10.712491 6.8193528 -4.5639678 2.9247002 22.097326 -10.712491 0 1197100 -10.712726 -10.712726 -0.0067090886 -0.39500025 0.28480042 0.090072556 -10.712726 0 1197200 -10.71273 -10.71273 -0.026284995 -0.34265044 0.051920122 0.21187533 -10.71273 0 1197300 -10.712731 -10.712731 -0.097965534 -0.18770897 -0.064567792 -0.041619845 -10.712731 0 1197400 -10.712732 -10.712732 -0.029312247 -0.18270875 0.080086989 0.014685022 -10.712732 0 1197500 -10.712732 -10.712732 -0.0066567922 -0.010628081 0.0048899031 -0.014232199 -10.712732 0 1197600 -10.712732 -10.712732 0.022146079 0.02017952 0.023230331 0.023028386 -10.712732 0 1197700 -10.712732 -10.712732 -0.0011987342 -0.0046894839 0.0019739606 -0.00088067927 -10.712732 0 1197800 -10.712732 -10.712732 0.0017380347 0.0018723442 0.0021307529 0.0012110069 -10.712732 0 1197868 -10.712732 -10.712732 -0.0001069789 -3.4335139e-05 -0.00013610455 -0.00015049703 -10.712732 0 Loop time of 5.0662 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7124909999 -10.7127320997 -10.7127320997 Force two-norm initial, final = 0.0611916 5.46531e-07 Force max component initial, final = 0.0581447 3.95992e-07 Final line search alpha, max atom move = 1 3.95992e-07 Iterations, force evaluations = 828 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2494 | 4.2494 | 4.2494 | 0.0 | 83.88 Neigh | 0.04589 | 0.04589 | 0.04589 | 0.0 | 0.91 Comm | 0.31577 | 0.31577 | 0.31577 | 0.0 | 6.23 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0016596 | 0.0016596 | 0.0016596 | 0.0 | 0.03 Other | | 0.4532 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197868 -10.709004 -10.709004 5.6848889 -3.8303 2.3925108 18.492456 -10.709004 0 1197900 -10.709157 -10.709157 0.41846617 3.4310954 1.9202291 -4.095926 -10.709157 0 1198000 -10.709169 -10.709169 -0.025612343 -0.030244327 -0.05863191 0.012039207 -10.709169 0 1198100 -10.709169 -10.709169 0.0057981542 0.035461378 -0.036469152 0.018402236 -10.709169 0 1198200 -10.709169 -10.709169 0.023208585 0.051436049 -0.014992897 0.033182604 -10.709169 0 1198300 -10.709169 -10.709169 -5.8643096e-05 0.0014638751 0.00079487876 -0.0024346831 -10.709169 0 1198400 -10.709169 -10.709169 -0.00016478229 0.00055159218 -0.00028339524 -0.00076254381 -10.709169 0 1198500 -10.709169 -10.709169 4.0287977e-05 0.00011113457 -3.456347e-06 1.318571e-05 -10.709169 0 1198574 -10.709169 -10.709169 -5.2743504e-07 -3.9712895e-07 -7.713123e-07 -4.1386387e-07 -10.709169 0 Loop time of 4.29063 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7090037974 -10.7091691084 -10.7091691084 Force two-norm initial, final = 0.0511388 1.23108e-07 Force max component initial, final = 0.0486737 2.93138e-08 Final line search alpha, max atom move = 0.5 1.46569e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6564 | 3.6564 | 3.6564 | 0.0 | 85.22 Neigh | 0.048521 | 0.048521 | 0.048521 | 0.0 | 1.13 Comm | 0.17267 | 0.17267 | 0.17267 | 0.0 | 4.02 Output | 0.020586 | 0.020586 | 0.020586 | 0.0 | 0.48 Modify | 0.0013812 | 0.0013812 | 0.0013812 | 0.0 | 0.03 Other | | 0.391 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 14 Dangerous builds = 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 : 1198574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198574 -10.706461 -10.706461 4.3895365 -2.4853191 1.8327359 13.821193 -10.706461 0 1198600 -10.706545 -10.706545 0.99233436 -0.010523781 1.1705638 1.816963 -10.706545 0 1198700 -10.706553 -10.706553 -0.088941007 -0.095971508 0.32372958 -0.49458109 -10.706553 0 1198800 -10.706554 -10.706554 -0.02455476 0.11548722 -0.090848056 -0.098303447 -10.706554 0 1198900 -10.706554 -10.706554 -0.011329188 0.0075132694 -0.049004922 0.0075040892 -10.706554 0 1199000 -10.706554 -10.706554 -0.00040056672 -0.0003532009 -0.00075804844 -9.0450813e-05 -10.706554 0 1199100 -10.706554 -10.706554 -0.0013157538 -0.00037306175 -0.0034813287 -9.2870915e-05 -10.706554 0 1199200 -10.706554 -10.706554 -0.00013284673 -0.00015649988 -6.2582058e-05 -0.00017945825 -10.706554 0 1199300 -10.706554 -10.706554 0.00052900219 0.00080515465 0.00030545704 0.00047639489 -10.706554 0 1199400 -10.706554 -10.706554 -7.6216548e-06 -1.4650325e-06 -5.6492028e-05 3.5092096e-05 -10.706554 0 1199500 -10.706554 -10.706554 -1.1950334e-05 5.6622439e-05 2.0230459e-05 -0.0001127039 -10.706554 0 1199502 -10.706554 -10.706554 1.168242e-06 -9.646163e-05 1.1437805e-05 8.852855e-05 -10.706554 0 Loop time of 5.55882 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7064606931 -10.7065542159 -10.7065542159 Force two-norm initial, final = 0.0380544 3.52936e-07 Force max component initial, final = 0.0363879 2.5402e-07 Final line search alpha, max atom move = 1 2.5402e-07 Iterations, force evaluations = 928 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6903 | 4.6903 | 4.6903 | 0.0 | 84.38 Neigh | 0.024807 | 0.024807 | 0.024807 | 0.0 | 0.45 Comm | 0.25509 | 0.25509 | 0.25509 | 0.0 | 4.59 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.01 Modify | 0.018055 | 0.018055 | 0.018055 | 0.0 | 0.32 Other | | 0.5703 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199502 -10.704862 -10.704862 2.6451016 -1.5912717 1.022723 8.5038535 -10.704862 0 1199600 -10.704899 -10.704899 -0.16623471 0.14912183 -0.15406674 -0.49375922 -10.704899 0 1199700 -10.704899 -10.704899 -0.10362456 -0.076859013 -0.13599128 -0.098023398 -10.704899 0 1199800 -10.7049 -10.7049 -0.036375104 -0.037222379 -0.1094286 0.03752567 -10.7049 0 1199900 -10.7049 -10.7049 -0.0035138503 -0.0038824711 -0.0019767635 -0.0046823164 -10.7049 0 1200000 -10.7049 -10.7049 0.00022254397 0.00023420797 0.00027368249 0.00015974146 -10.7049 0 1200028 -10.7049 -10.7049 -0.00011051616 -0.00025283823 -0.00014737159 6.8661337e-05 -10.7049 0 Loop time of 3.13545 on 1 procs for 526 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7048622446 -10.7048995373 -10.7048995373 Force two-norm initial, final = 0.0234399 8.0696e-07 Force max component initial, final = 0.0223932 6.65893e-07 Final line search alpha, max atom move = 1 6.65893e-07 Iterations, force evaluations = 526 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6803 | 2.6803 | 2.6803 | 0.0 | 85.48 Neigh | 0.0032649 | 0.0032649 | 0.0032649 | 0.0 | 0.10 Comm | 0.059535 | 0.059535 | 0.059535 | 0.0 | 1.90 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.03 Other | | 0.3912 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200028 -10.704194 -10.704194 0.70803385 -0.94582354 -0.040612835 3.1105379 -10.704194 0 1200100 -10.7042 -10.7042 -0.0027215547 0.078693209 -0.048154982 -0.038702891 -10.7042 0 1200200 -10.7042 -10.7042 0.0023495721 0.12508487 -0.043549623 -0.074486533 -10.7042 0 1200300 -10.7042 -10.7042 -0.0045894326 0.012586509 -0.0088072576 -0.01754755 -10.7042 0 1200400 -10.7042 -10.7042 0.0062195699 0.0089205261 0.0096903931 4.7790549e-05 -10.7042 0 1200500 -10.7042 -10.7042 -0.0033957231 -0.0047554668 -0.0015186331 -0.0039130694 -10.7042 0 1200600 -10.7042 -10.7042 0.0018083083 0.0029413234 -0.0025371698 0.0050207714 -10.7042 0 1200700 -10.7042 -10.7042 0.00045564474 0.00021664578 0.0030823583 -0.0019320699 -10.7042 0 1200800 -10.7042 -10.7042 -0.00017294899 -0.00010843164 -0.00027082702 -0.0001395883 -10.7042 0 1200900 -10.7042 -10.7042 -1.4962483e-05 -2.035131e-05 -2.0265806e-05 -4.270332e-06 -10.7042 0 1201000 -10.7042 -10.7042 -2.3229822e-07 -1.8959215e-07 -7.0217007e-07 1.9486756e-07 -10.7042 0 1201028 -10.7042 -10.7042 8.6525369e-08 3.590077e-08 -6.89807e-07 9.1348234e-07 -10.7042 0 Loop time of 5.94088 on 1 procs for 1000 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7041935757 -10.7042004208 -10.7042004208 Force two-norm initial, final = 0.00881092 3.47282e-09 Force max component initial, final = 0.00819196 2.40574e-09 Final line search alpha, max atom move = 1 2.40574e-09 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9462 | 4.9462 | 4.9462 | 0.0 | 83.26 Neigh | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.02 Comm | 0.36966 | 0.36966 | 0.36966 | 0.0 | 6.22 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.01 Modify | 0.0019605 | 0.0019605 | 0.0019605 | 0.0 | 0.03 Other | | 0.6217 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201028 -10.704468 -10.704468 -0.51854423 0.092240791 -0.018768672 -1.6291048 -10.704468 0 1201100 -10.70447 -10.70447 -0.034952809 -0.057446095 -0.099278014 0.051865683 -10.70447 0 1201200 -10.70447 -10.70447 -0.010378703 -0.01113047 -0.021072835 0.0010671973 -10.70447 0 1201300 -10.70447 -10.70447 -0.001179095 -0.0013030888 -0.00090921844 -0.0013249777 -10.70447 0 1201400 -10.70447 -10.70447 0.0024331322 0.0030049119 0.0029766511 0.0013178335 -10.70447 0 1201500 -10.70447 -10.70447 0.00017457934 0.00078131284 0.00086582397 -0.0011233988 -10.70447 0 1201600 -10.70447 -10.70447 -0.00093903967 -0.00062607984 -0.00034434002 -0.0018466992 -10.70447 0 1201700 -10.70447 -10.70447 -0.00073219014 -0.00087198294 -0.0010635047 -0.00026108282 -10.70447 0 1201742 -10.70447 -10.70447 -1.4038371e-05 -6.9933709e-05 4.9913294e-05 -2.2094698e-05 -10.70447 0 Loop time of 4.24979 on 1 procs for 714 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7044682304 -10.7044699197 -10.7044699197 Force two-norm initial, final = 0.00440797 4.32489e-07 Force max component initial, final = 0.0042906 1.84181e-07 Final line search alpha, max atom move = 0.5 9.20906e-08 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5493 | 3.5493 | 3.5493 | 0.0 | 83.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1027 | 0.1027 | 0.1027 | 0.0 | 2.42 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0013912 | 0.0013912 | 0.0013912 | 0.0 | 0.03 Other | | 0.5961 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201742 -10.705694 -10.705694 -1.8203918 1.1190616 -0.5324513 -6.0477857 -10.705694 0 1201800 -10.705713 -10.705713 0.0084496357 0.0064863828 0.0065358265 0.012326698 -10.705713 0 1201900 -10.705714 -10.705714 0.0047263908 0.0041181922 0.00683132 0.0032296602 -10.705714 0 1202000 -10.705714 -10.705714 -0.0090932591 -0.0057114628 -0.0057903809 -0.015777934 -10.705714 0 1202076 -10.705714 -10.705714 2.3150667e-05 3.8948045e-05 -4.6766384e-05 7.7270341e-05 -10.705714 0 Loop time of 1.98445 on 1 procs for 334 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7056940841 -10.7057136833 -10.7057136833 Force two-norm initial, final = 0.0166052 4.21285e-07 Force max component initial, final = 0.0159278 2.03505e-07 Final line search alpha, max atom move = 0.5 1.01752e-07 Iterations, force evaluations = 334 667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6074 | 1.6074 | 1.6074 | 0.0 | 81.00 Neigh | 0.0021205 | 0.0021205 | 0.0021205 | 0.0 | 0.11 Comm | 0.089497 | 0.089497 | 0.089497 | 0.0 | 4.51 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.016997 | 0.016997 | 0.016997 | 0.0 | 0.86 Other | | 0.2683 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1202076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202076 -10.70785 -10.70785 -3.3442448 1.9103818 -1.2754651 -10.667651 -10.70785 0 1202100 -10.707905 -10.707905 -0.1172563 -0.3001165 -0.025278879 -0.026373513 -10.707905 0 1202200 -10.70791 -10.70791 -0.0036206633 -0.045502858 0.0084549719 0.026185896 -10.70791 0 1202300 -10.70791 -10.70791 0.0095893115 -0.0065796364 0.019658614 0.015688957 -10.70791 0 1202400 -10.70791 -10.70791 9.6816514e-05 -0.00013570702 -0.00019383449 0.00061999105 -10.70791 0 1202500 -10.70791 -10.70791 -3.4516773e-06 -5.5360936e-06 -6.644138e-06 1.8251997e-06 -10.70791 0 1202600 -10.70791 -10.70791 5.197004e-09 2.5937951e-08 8.1707347e-08 -9.2054286e-08 -10.70791 0 1202618 -10.70791 -10.70791 1.0162109e-08 -4.6164761e-08 -4.9450411e-08 1.261015e-07 -10.70791 0 Loop time of 3.23314 on 1 procs for 542 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7078499464 -10.7079101195 -10.7079101195 Force two-norm initial, final = 0.0293355 8.32582e-10 Force max component initial, final = 0.0280924 3.32081e-10 Final line search alpha, max atom move = 1 3.32081e-10 Iterations, force evaluations = 542 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7627 | 2.7627 | 2.7627 | 0.0 | 85.45 Neigh | 0.0031846 | 0.0031846 | 0.0031846 | 0.0 | 0.10 Comm | 0.12159 | 0.12159 | 0.12159 | 0.0 | 3.76 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.03 Other | | 0.3443 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1202618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202618 -10.710924 -10.710924 -4.5825027 2.9359318 -1.7709038 -14.912536 -10.710924 0 1202700 -10.711038 -10.711038 -0.42963981 -0.60149465 -0.21181373 -0.47561106 -10.711038 0 1202800 -10.711041 -10.711041 -0.016712687 -0.21935899 0.075484129 0.093736797 -10.711041 0 1202900 -10.711042 -10.711042 -0.023312864 0.01075565 0.068436178 -0.14913042 -10.711042 0 1203000 -10.711043 -10.711043 -0.021958739 -0.026358447 -0.034026605 -0.0054911669 -10.711043 0 1203100 -10.711043 -10.711043 0.0022650091 0.00057907376 -0.0018247417 0.0080406954 -10.711043 0 1203200 -10.711043 -10.711043 0.0016863796 -0.0022332165 0.004652406 0.0026399493 -10.711043 0 1203300 -10.711043 -10.711043 -1.1485724e-05 -7.2946797e-05 0.00019761754 -0.00015912791 -10.711043 0 1203400 -10.711043 -10.711043 6.4457376e-07 -1.4400389e-06 -2.2042373e-06 5.5779975e-06 -10.711043 0 1203500 -10.711043 -10.711043 -3.8370783e-06 -5.979571e-06 -3.5553008e-06 -1.9763631e-06 -10.711043 0 1203505 -10.711043 -10.711043 2.0005804e-07 2.6521215e-07 6.4969407e-07 -3.147321e-07 -10.711043 0 Loop time of 5.29204 on 1 procs for 887 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7109238074 -10.7110426547 -10.7110426547 Force two-norm initial, final = 0.0411288 2.39708e-09 Force max component initial, final = 0.0392648 1.71033e-09 Final line search alpha, max atom move = 1 1.71033e-09 Iterations, force evaluations = 887 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2841 | 4.2841 | 4.2841 | 0.0 | 80.95 Neigh | 0.063272 | 0.063272 | 0.063272 | 0.0 | 1.20 Comm | 0.25205 | 0.25205 | 0.25205 | 0.0 | 4.76 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.022071 | 0.022071 | 0.022071 | 0.0 | 0.42 Other | | 0.6702 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1203505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203505 -10.714889 -10.714889 -5.811083 3.6565685 -2.291361 -18.798457 -10.714889 0 1203600 -10.715074 -10.715074 -0.038269586 0.25027842 0.14145572 -0.50654291 -10.715074 0 1203700 -10.71508 -10.71508 0.13162395 0.42762541 0.39448371 -0.42723727 -10.71508 0 1203800 -10.71508 -10.71508 0.015308416 -0.0061947954 -0.0083148885 0.060434932 -10.71508 0 1203900 -10.71508 -10.71508 -0.004651979 0.011437394 -0.0053297495 -0.020063581 -10.71508 0 1204000 -10.71508 -10.71508 -0.0042105768 0.013017119 -0.016725485 -0.0089233641 -10.71508 0 1204100 -10.71508 -10.71508 -0.0030601256 0.0053933181 -0.010238959 -0.0043347365 -10.71508 0 1204200 -10.71508 -10.71508 -0.0037699878 0.0022833139 -0.0019483997 -0.011644877 -10.71508 0 1204300 -10.71508 -10.71508 0.00078461435 0.00071007434 0.0012199372 0.00042383146 -10.71508 0 1204400 -10.71508 -10.71508 0.00031835974 0.00034180474 -3.0441008e-06 0.00061631859 -10.71508 0 1204500 -10.71508 -10.71508 -8.4453567e-07 -2.9503619e-06 -9.2544893e-06 9.6712442e-06 -10.71508 0 1204574 -10.71508 -10.71508 -3.9950721e-09 -1.5284686e-07 -3.0196178e-08 1.7105782e-07 -10.71508 0 Loop time of 6.35759 on 1 procs for 1069 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7148887514 -10.7150804864 -10.7150804864 Force two-norm initial, final = 0.0518442 1.90038e-09 Force max component initial, final = 0.0494856 5.05282e-10 Final line search alpha, max atom move = 0.5 2.52641e-10 Iterations, force evaluations = 1069 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3654 | 5.3654 | 5.3654 | 0.0 | 84.39 Neigh | 0.044076 | 0.044076 | 0.044076 | 0.0 | 0.69 Comm | 0.15671 | 0.15671 | 0.15671 | 0.0 | 2.46 Output | 0.020775 | 0.020775 | 0.020775 | 0.0 | 0.33 Modify | 0.022492 | 0.022492 | 0.022492 | 0.0 | 0.35 Other | | 0.7482 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204574 -10.719653 -10.719653 -7.1341885 3.8088685 -3.028372 -22.183062 -10.719653 0 1204600 -10.719903 -10.719903 0.081736273 -1.8868947 1.0103892 1.1217143 -10.719903 0 1204700 -10.719923 -10.719923 0.043666757 0.018318762 0.06046979 0.052211719 -10.719923 0 1204800 -10.719923 -10.719923 -0.0035974848 -0.0063516292 0.00066597222 -0.0051067976 -10.719923 0 1204900 -10.719923 -10.719923 -0.00017278063 0.0010259341 -0.0010738987 -0.00047037726 -10.719923 0 1205000 -10.719923 -10.719923 0.0013003092 0.0008149434 0.00094445612 0.0021415279 -10.719923 0 1205060 -10.719923 -10.719923 -0.0002127431 -0.00029378022 -0.00026142477 -8.30243e-05 -10.719923 0 Loop time of 2.92139 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 = -10.719652583 -10.7199233387 -10.7199233387 Force two-norm initial, final = 0.0610535 1.13567e-06 Force max component initial, final = 0.0583794 7.72824e-07 Final line search alpha, max atom move = 1 7.72824e-07 Iterations, force evaluations = 486 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1692 | 2.1692 | 2.1692 | 0.0 | 74.25 Neigh | 0.048472 | 0.048472 | 0.048472 | 0.0 | 1.66 Comm | 0.091229 | 0.091229 | 0.091229 | 0.0 | 3.12 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.03 Other | | 0.6114 | | | 20.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 1205060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205060 -10.725052 -10.725052 -7.6485336 4.6641438 -3.2728208 -24.336924 -10.725052 0 1205100 -10.725371 -10.725371 -0.03435458 -0.080608774 -0.12207224 0.099617272 -10.725371 0 1205200 -10.725383 -10.725383 -0.0041761261 -0.00083103637 -0.018909333 0.0072119909 -10.725383 0 1205300 -10.725383 -10.725383 -0.0056377523 0.017579051 -0.055171946 0.020679638 -10.725383 0 1205400 -10.725383 -10.725383 -9.9088877e-05 -0.00095652171 -0.0018620381 0.0025212931 -10.725383 0 1205500 -10.725383 -10.725383 -0.00017623819 -0.00012763934 -5.2915868e-06 -0.00039578364 -10.725383 0 1205600 -10.725383 -10.725383 -7.7376554e-06 -6.7265723e-06 -3.4528744e-06 -1.303352e-05 -10.725383 0 1205700 -10.725383 -10.725383 -7.9212764e-08 -6.9990548e-08 -6.3650195e-08 -1.0399755e-07 -10.725383 0 1205798 -10.725383 -10.725383 6.359229e-10 5.9368936e-10 -6.6470154e-12 1.3207263e-09 -10.725383 0 Loop time of 4.42763 on 1 procs for 738 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7250523177 -10.7253827757 -10.7253827757 Force two-norm initial, final = 0.0671903 4.25566e-12 Force max component initial, final = 0.0640267 3.47481e-12 Final line search alpha, max atom move = 1 3.47481e-12 Iterations, force evaluations = 738 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8903 | 3.8903 | 3.8903 | 0.0 | 87.86 Neigh | 0.0453 | 0.0453 | 0.0453 | 0.0 | 1.02 Comm | 0.12871 | 0.12871 | 0.12871 | 0.0 | 2.91 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 0.03 Other | | 0.3617 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205798 -10.730769 -10.730769 -7.6846856 5.5165064 -3.5844841 -24.986079 -10.730769 0 1205800 -10.730787 -10.730787 -2.5552575 -3.65295 -3.4616463 -0.5511761 -10.730787 0 1205900 -10.731122 -10.731122 -0.77064287 -1.3776245 -0.15259885 -0.78170525 -10.731122 0 1206000 -10.731122 -10.731122 0.062829837 -0.074086353 0.007141918 0.25543395 -10.731122 0 1206100 -10.731122 -10.731122 -0.00020640416 -0.00039013533 0.00072290657 -0.00095198373 -10.731122 0 1206200 -10.731122 -10.731122 -4.3475434e-05 -0.00010901996 3.5194962e-05 -5.6601303e-05 -10.731122 0 1206300 -10.731122 -10.731122 -1.7784181e-07 -1.8955134e-07 -2.6596234e-07 -7.8011741e-08 -10.731122 0 1206400 -10.731122 -10.731122 1.8350092e-08 7.114371e-08 1.7534825e-07 -1.9144168e-07 -10.731122 0 1206500 -10.731122 -10.731122 2.4160839e-09 1.7215513e-09 -4.2208132e-09 9.7475137e-09 -10.731122 0 1206522 -10.731122 -10.731122 -3.3424706e-10 -1.6981157e-10 -2.570984e-10 -5.7583122e-10 -10.731122 0 Loop time of 4.36301 on 1 procs for 724 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7307690689 -10.7311220889 -10.7311220889 Force two-norm initial, final = 0.0694422 3.63887e-12 Force max component initial, final = 0.0657119 1.51451e-12 Final line search alpha, max atom move = 0.5 7.57257e-13 Iterations, force evaluations = 724 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7658 | 3.7658 | 3.7658 | 0.0 | 86.31 Neigh | 0.04622 | 0.04622 | 0.04622 | 0.0 | 1.06 Comm | 0.16904 | 0.16904 | 0.16904 | 0.0 | 3.87 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.021904 | 0.021904 | 0.021904 | 0.0 | 0.50 Other | | 0.3597 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1206522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206522 -10.736311 -10.736311 -7.4569635 5.0518353 -3.7291216 -23.693604 -10.736311 0 1206600 -10.73663 -10.73663 -0.095797678 -0.10431226 -0.11459259 -0.068488183 -10.73663 0 1206700 -10.736632 -10.736632 0.0088335244 0.0372742 -0.050031514 0.039257887 -10.736632 0 1206800 -10.736632 -10.736632 -0.0026822474 -0.010421233 0.038573785 -0.036199295 -10.736632 0 1206900 -10.736632 -10.736632 0.0056261189 -0.0014359839 0.030218851 -0.01190451 -10.736632 0 1207000 -10.736632 -10.736632 -0.0019216694 -0.0007083828 -0.003119822 -0.0019368035 -10.736632 0 1207046 -10.736632 -10.736632 2.9815536e-06 5.8393471e-05 -6.3169573e-05 1.3720762e-05 -10.736632 0 Loop time of 3.15641 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7363113164 -10.73663189 -10.73663189 Force two-norm initial, final = 0.0658872 4.27688e-07 Force max component initial, final = 0.0622916 1.6604e-07 Final line search alpha, max atom move = 1 1.6604e-07 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7358 | 2.7358 | 2.7358 | 0.0 | 86.67 Neigh | 0.069699 | 0.069699 | 0.069699 | 0.0 | 2.21 Comm | 0.076561 | 0.076561 | 0.076561 | 0.0 | 2.43 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.021498 | 0.021498 | 0.021498 | 0.0 | 0.68 Other | | 0.2527 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 1207046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207046 -10.740978 -10.740978 -6.1270291 4.7306317 -3.5831146 -19.528604 -10.740978 0 1207100 -10.741182 -10.741182 -0.38359764 -0.36666717 0.52102712 -1.3051529 -10.741182 0 1207200 -10.741193 -10.741193 0.9901374 0.26173896 1.2709018 1.4377715 -10.741193 0 1207300 -10.741196 -10.741196 -0.18151131 0.018130956 -0.41732169 -0.14534319 -10.741196 0 1207400 -10.741197 -10.741197 -0.031695786 -0.032207049 -0.015983643 -0.046896665 -10.741197 0 1207500 -10.741197 -10.741197 0.08216033 0.10153402 0.096736824 0.048210145 -10.741197 0 1207600 -10.741197 -10.741197 0.04121597 0.049728364 0.062263766 0.011655782 -10.741197 0 1207700 -10.741197 -10.741197 0.027240966 0.049233659 0.026960598 0.005528641 -10.741197 0 1207800 -10.741197 -10.741197 0.0050471513 0.0054211919 0.0035595252 0.0061607368 -10.741197 0 1207900 -10.741197 -10.741197 0.0095780654 0.0087311411 0.012788343 0.0072147121 -10.741197 0 1207970 -10.741197 -10.741197 6.2574079e-06 -9.5106422e-06 -0.00025400529 0.00028228816 -10.741197 0 Loop time of 5.51514 on 1 procs for 924 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7409775016 -10.7411974039 -10.7411974039 Force two-norm initial, final = 0.0548543 1.01107e-06 Force max component initial, final = 0.0513255 7.41974e-07 Final line search alpha, max atom move = 1 7.41974e-07 Iterations, force evaluations = 924 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5107 | 4.5107 | 4.5107 | 0.0 | 81.79 Neigh | 0.048237 | 0.048237 | 0.048237 | 0.0 | 0.87 Comm | 0.2334 | 0.2334 | 0.2334 | 0.0 | 4.23 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.018173 | 0.018173 | 0.018173 | 0.0 | 0.33 Other | | 0.7044 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 1207970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207970 -10.743948 -10.743948 -3.8003219 3.8992788 -3.075585 -12.224659 -10.743948 0 1208000 -10.74403 -10.74403 -0.64525568 -0.40208264 -0.81688407 -0.71680032 -10.74403 0 1208100 -10.744034 -10.744034 -0.076927018 0.49954074 -0.15002996 -0.58029183 -10.744034 0 1208200 -10.744036 -10.744036 -0.22432575 -0.19705657 -0.23039007 -0.24553061 -10.744036 0 1208300 -10.744037 -10.744037 -0.029256644 -0.071763343 -0.18589509 0.1698885 -10.744037 0 1208400 -10.744037 -10.744037 0.016844566 0.036766799 0.0027933226 0.010973577 -10.744037 0 1208500 -10.744037 -10.744037 0.00016823227 0.00091977038 -8.2488996e-05 -0.00033258457 -10.744037 0 1208600 -10.744037 -10.744037 -0.0054994947 -0.001681847 -0.006994306 -0.0078223311 -10.744037 0 1208686 -10.744037 -10.744037 2.8174508e-07 -7.0642125e-06 7.5487119e-06 3.6073586e-07 -10.744037 0 Loop time of 4.28727 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.743947873 -10.7440370742 -10.7440370742 Force two-norm initial, final = 0.0354457 9.02988e-08 Force max component initial, final = 0.0321211 2.02186e-08 Final line search alpha, max atom move = 0.5 1.01093e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6451 | 3.6451 | 3.6451 | 0.0 | 85.02 Neigh | 0.067585 | 0.067585 | 0.067585 | 0.0 | 1.58 Comm | 0.18109 | 0.18109 | 0.18109 | 0.0 | 4.22 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 0.03 Other | | 0.3918 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208686 -10.744508 -10.744508 -0.59605525 2.5526996 -2.1982487 -2.1426167 -10.744508 0 1208700 -10.744515 -10.744515 0.27312427 0.062279416 0.22393101 0.53316239 -10.744515 0 1208800 -10.744516 -10.744516 0.22136661 0.29127378 0.22889135 0.14393471 -10.744516 0 1208900 -10.744517 -10.744517 0.020175955 0.11997177 0.050233637 -0.10967754 -10.744517 0 1209000 -10.744517 -10.744517 -0.060024032 -0.0062331909 -0.046445129 -0.12739377 -10.744517 0 1209100 -10.744517 -10.744517 -0.018209196 0.062891229 -0.099452012 -0.018066804 -10.744517 0 1209200 -10.744517 -10.744517 -0.020564162 -0.02503477 -0.0064619158 -0.0301958 -10.744517 0 1209300 -10.744517 -10.744517 2.3333878e-05 -0.00012809834 2.9010009e-05 0.00016908997 -10.744517 0 1209392 -10.744517 -10.744517 7.2333066e-08 2.3211106e-07 2.8896159e-07 -3.0407345e-07 -10.744517 0 Loop time of 4.19117 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.744508318 -10.7445168647 -10.7445168647 Force two-norm initial, final = 0.0107322 2.04008e-07 Force max component initial, final = 0.0067064 4.91994e-08 Final line search alpha, max atom move = 0.5 2.45997e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6479 | 3.6479 | 3.6479 | 0.0 | 87.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045238 | 0.045238 | 0.045238 | 0.0 | 1.08 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0013521 | 0.0013521 | 0.0013521 | 0.0 | 0.03 Other | | 0.4965 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209392 -10.742367 -10.742367 3.0355107 0.83863071 -1.0706555 9.3385568 -10.742367 0 1209400 -10.742402 -10.742402 -1.7612765 -2.3606472 -1.8996936 -1.0234887 -10.742402 0 1209500 -10.742418 -10.742418 -0.0015266111 0.012316263 -0.0041315183 -0.012764578 -10.742418 0 1209600 -10.742418 -10.742418 -0.00010532654 0.0034794346 -0.0048290993 0.0010336851 -10.742418 0 1209700 -10.742418 -10.742418 -0.00019167472 -2.9325748e-05 -0.0026150031 0.0020693047 -10.742418 0 1209800 -10.742418 -10.742418 0.00082039193 0.00035097443 0.0025171635 -0.00040696209 -10.742418 0 1209900 -10.742418 -10.742418 -0.00013299679 -0.000144351 -0.00028555565 3.0916284e-05 -10.742418 0 1209997 -10.742418 -10.742418 3.9843427e-05 5.4377392e-05 3.7019688e-05 2.8133202e-05 -10.742418 0 Loop time of 3.60316 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 = -10.742366814 -10.742417951 -10.742417951 Force two-norm initial, final = 0.0254664 1.88826e-07 Force max component initial, final = 0.0245335 1.42875e-07 Final line search alpha, max atom move = 1 1.42875e-07 Iterations, force evaluations = 605 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8767 | 2.8767 | 2.8767 | 0.0 | 79.84 Neigh | 0.022525 | 0.022525 | 0.022525 | 0.0 | 0.63 Comm | 0.24575 | 0.24575 | 0.24575 | 0.0 | 6.82 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.03 Other | | 0.4568 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1209997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209997 -10.737838 -10.737838 6.4195255 -0.95023407 0.080734699 20.128076 -10.737838 0 1210000 -10.737857 -10.737857 6.7846435 3.4075027 1.5204297 15.425998 -10.737857 0 1210100 -10.738045 -10.738045 0.44935678 0.24333847 1.1972068 -0.092474943 -10.738045 0 1210200 -10.738046 -10.738046 -0.090405873 -0.13168123 -0.27806932 0.13853293 -10.738046 0 1210300 -10.738047 -10.738047 -0.17911634 -0.14658705 0.0021097668 -0.39287174 -10.738047 0 1210400 -10.738048 -10.738048 -0.032171849 -0.026528416 -0.031591706 -0.038395424 -10.738048 0 1210500 -10.738049 -10.738049 -0.0015687243 -0.00010234246 -0.0045901004 -1.372999e-05 -10.738049 0 1210600 -10.738049 -10.738049 -0.0058322523 -0.0093747666 -0.0089381331 0.00081614288 -10.738049 0 1210700 -10.738049 -10.738049 -0.0010112604 0.002585377 -0.010351465 0.004732307 -10.738049 0 1210800 -10.738049 -10.738049 -6.2710044e-05 -9.6015673e-05 -6.2272662e-05 -2.9841796e-05 -10.738049 0 1210816 -10.738049 -10.738049 -3.9544281e-05 1.448335e-05 -6.3523871e-05 -6.9592322e-05 -10.738049 0 Loop time of 4.90122 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7378383857 -10.738048539 -10.738048539 Force two-norm initial, final = 0.0542744 4.10196e-07 Force max component initial, final = 0.0528847 1.82834e-07 Final line search alpha, max atom move = 0.5 9.1417e-08 Iterations, force evaluations = 819 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3047 | 4.3047 | 4.3047 | 0.0 | 87.83 Neigh | 0.049088 | 0.049088 | 0.049088 | 0.0 | 1.00 Comm | 0.18046 | 0.18046 | 0.18046 | 0.0 | 3.68 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0015893 | 0.0015893 | 0.0015893 | 0.0 | 0.03 Other | | 0.3651 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 1210816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210816 -10.731701 -10.731701 8.9586994 -2.4886276 1.0282613 28.336464 -10.731701 0 1210900 -10.732095 -10.732095 -0.11160064 0.36392184 -0.26085543 -0.43786833 -10.732095 0 1211000 -10.732099 -10.732099 0.17562283 0.025348893 0.25391215 0.24760744 -10.732099 0 1211100 -10.7321 -10.7321 -0.061670607 -0.10028008 0.11031698 -0.19504873 -10.7321 0 1211200 -10.7321 -10.7321 0.0036074753 -0.0034141727 0.0082631088 0.0059734898 -10.7321 0 1211300 -10.7321 -10.7321 0.016587798 0.0011758062 0.043604627 0.004982961 -10.7321 0 1211400 -10.7321 -10.7321 4.3757955e-05 6.8316894e-05 7.248888e-05 -9.5319104e-06 -10.7321 0 1211500 -10.7321 -10.7321 6.7429679e-07 1.5639709e-06 -2.1661209e-07 6.755316e-07 -10.7321 0 1211522 -10.7321 -10.7321 -9.463715e-10 -3.5127436e-09 2.9456741e-08 -2.8783112e-08 -10.7321 0 Loop time of 4.28125 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7317010315 -10.7320997228 -10.7320997228 Force two-norm initial, final = 0.0766202 3.27346e-09 Force max component initial, final = 0.0744691 8.94049e-10 Final line search alpha, max atom move = 0.5 4.47025e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3795 | 3.3795 | 3.3795 | 0.0 | 78.94 Neigh | 0.072086 | 0.072086 | 0.072086 | 0.0 | 1.68 Comm | 0.18104 | 0.18104 | 0.18104 | 0.0 | 4.23 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.021696 | 0.021696 | 0.021696 | 0.0 | 0.51 Other | | 0.6266 | | | 14.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1211522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211522 -10.724841 -10.724841 10.383913 -3.5567645 1.6499004 33.058603 -10.724841 0 1211600 -10.725356 -10.725356 0.013717825 -0.44055242 0.52075801 -0.039052119 -10.725356 0 1211700 -10.725367 -10.725367 0.033595061 -0.096539888 0.088906239 0.10841883 -10.725367 0 1211800 -10.725368 -10.725368 0.023549516 0.051212068 -0.015191611 0.03462809 -10.725368 0 1211900 -10.725368 -10.725368 0.0035765696 -0.011319616 0.031820564 -0.0097712391 -10.725368 0 1212000 -10.725368 -10.725368 0.0025215734 0.0011426005 0.0039092635 0.0025128562 -10.725368 0 1212100 -10.725368 -10.725368 1.1297213e-05 -2.0050311e-05 2.5349308e-05 2.8592643e-05 -10.725368 0 1212200 -10.725368 -10.725368 -2.5771809e-06 -1.2500291e-05 -4.7931139e-07 5.2480592e-06 -10.725368 0 1212228 -10.725368 -10.725368 -8.3298562e-10 -1.7212625e-08 2.4031959e-08 -9.3182911e-09 -10.725368 0 Loop time of 4.24171 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7248405079 -10.725368078 -10.725368078 Force two-norm initial, final = 0.0895806 1.49394e-09 Force max component initial, final = 0.0869083 3.85992e-10 Final line search alpha, max atom move = 0.5 1.92996e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3241 | 3.3241 | 3.3241 | 0.0 | 78.37 Neigh | 0.026928 | 0.026928 | 0.026928 | 0.0 | 0.63 Comm | 0.18895 | 0.18895 | 0.18895 | 0.0 | 4.45 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.0013766 | 0.0013766 | 0.0013766 | 0.0 | 0.03 Other | | 0.7002 | | | 16.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212228 -10.717976 -10.717976 10.656991 -4.3538022 1.9425623 34.382214 -10.717976 0 1212300 -10.718522 -10.718522 -0.54800177 -1.7703195 -0.17493907 0.30125325 -10.718522 0 1212400 -10.71853 -10.71853 0.46536095 0.49910568 0.56854331 0.32843385 -10.71853 0 1212500 -10.718533 -10.718533 0.19195134 0.14688559 0.48705852 -0.058090083 -10.718533 0 1212600 -10.718539 -10.718539 0.085809767 0.11035586 0.070953147 0.076120294 -10.718539 0 1212700 -10.71854 -10.71854 -0.015845227 -0.031479053 -0.03518002 0.01912339 -10.71854 0 1212800 -10.71854 -10.71854 0.00075839974 -0.00045710415 0.00061080264 0.0021215007 -10.71854 0 1212885 -10.71854 -10.71854 -0.00018621084 0.00037149401 -6.3862779e-05 -0.00086626374 -10.71854 0 Loop time of 3.97834 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7179755783 -10.7185401901 -10.7185401901 Force two-norm initial, final = 0.0933783 3.63733e-06 Force max component initial, final = 0.0904243 2.2781e-06 Final line search alpha, max atom move = 1 2.2781e-06 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3185 | 3.3185 | 3.3185 | 0.0 | 83.41 Neigh | 0.033235 | 0.033235 | 0.033235 | 0.0 | 0.84 Comm | 0.20374 | 0.20374 | 0.20374 | 0.0 | 5.12 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0012777 | 0.0012777 | 0.0012777 | 0.0 | 0.03 Other | | 0.4214 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212885 -10.721669 -10.721669 -4.913465 -0.89944201 1.4822626 -15.323216 -10.721669 0 1212900 -10.721771 -10.721771 0.93543707 0.78663044 0.58938631 1.4302944 -10.721771 0 1213000 -10.721795 -10.721795 -0.28802608 -0.04567511 -0.60705742 -0.21134573 -10.721795 0 1213100 -10.721795 -10.721795 -0.010437617 -0.0077963554 -0.025687511 0.0021710164 -10.721795 0 1213200 -10.721795 -10.721795 -0.00035913501 -0.00044070726 -0.00032923601 -0.00030746175 -10.721795 0 1213240 -10.721795 -10.721795 -8.6017356e-08 -6.1882922e-07 6.0617346e-08 3.0015981e-07 -10.721795 0 Loop time of 2.15847 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7216688813 -10.7217950441 -10.7217950441 Force two-norm initial, final = 0.0414645 1.69196e-07 Force max component initial, final = 0.0403174 3.77947e-08 Final line search alpha, max atom move = 0.5 1.88973e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7381 | 1.7381 | 1.7381 | 0.0 | 80.52 Neigh | 0.067364 | 0.067364 | 0.067364 | 0.0 | 3.12 Comm | 0.11098 | 0.11098 | 0.11098 | 0.0 | 5.14 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.03 Other | | 0.2413 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 20 Dangerous builds = 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 : 1213240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213240 -10.715038 -10.715038 9.7270212 -5.1115353 2.4762452 31.816354 -10.715038 0 1213300 -10.715515 -10.715515 -0.37507085 -1.6657382 -2.0010168 2.5415425 -10.715515 0 1213400 -10.715525 -10.715525 -0.05778475 -0.078105979 0.29540475 -0.39065302 -10.715525 0 1213500 -10.715525 -10.715525 -0.037699753 -0.067818396 -0.030597068 -0.014683795 -10.715525 0 1213600 -10.715525 -10.715525 -1.1146443e-05 -9.7796659e-05 6.191047e-05 2.4468602e-06 -10.715525 0 1213670 -10.715525 -10.715525 -1.3334619e-06 -3.2656495e-05 2.7911454e-05 7.4465535e-07 -10.715525 0 Loop time of 2.56585 on 1 procs for 430 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7150384529 -10.7155253664 -10.7155253664 Force two-norm initial, final = 0.0869203 3.52857e-07 Force max component initial, final = 0.083694 8.59507e-08 Final line search alpha, max atom move = 0.5 4.29753e-08 Iterations, force evaluations = 430 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0835 | 2.0835 | 2.0835 | 0.0 | 81.20 Neigh | 0.046233 | 0.046233 | 0.046233 | 0.0 | 1.80 Comm | 0.13784 | 0.13784 | 0.13784 | 0.0 | 5.37 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.03 Other | | 0.2973 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 18 Dangerous builds = 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 : 1213670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213670 -10.709457 -10.709457 8.8881308 -4.5693891 2.2705725 28.963209 -10.709457 0 1213700 -10.709824 -10.709824 -0.30179264 -0.33079087 -0.14462556 -0.42996151 -10.709824 0 1213800 -10.709857 -10.709857 0.1956929 0.2208071 0.17246803 0.19380357 -10.709857 0 1213900 -10.709859 -10.709859 -0.0038367762 -0.087868358 -0.034016081 0.11037411 -10.709859 0 1214000 -10.70986 -10.70986 -0.1661043 -0.20483068 -0.13726524 -0.156217 -10.70986 0 1214100 -10.70986 -10.70986 -0.0023647337 -0.022182035 -0.016563018 0.031650852 -10.70986 0 1214200 -10.70986 -10.70986 -0.00097543162 0.00053944291 -0.0005772944 -0.0028884434 -10.70986 0 1214300 -10.70986 -10.70986 -5.578953e-05 0.00017740255 -0.00019253801 -0.00015223314 -10.70986 0 1214376 -10.70986 -10.70986 -1.2387563e-09 1.1918055e-06 -1.119658e-07 -1.083556e-06 -10.70986 0 Loop time of 4.23934 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7094571576 -10.7098603507 -10.7098603507 Force two-norm initial, final = 0.0791249 3.00421e-08 Force max component initial, final = 0.0762199 6.8531e-09 Final line search alpha, max atom move = 0.5 3.42655e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8048 | 3.8048 | 3.8048 | 0.0 | 89.75 Neigh | 0.068728 | 0.068728 | 0.068728 | 0.0 | 1.62 Comm | 0.082542 | 0.082542 | 0.082542 | 0.0 | 1.95 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.01764 | 0.01764 | 0.01764 | 0.0 | 0.42 Other | | 0.2654 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 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 : 1214376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214376 -10.70468 -10.70468 7.7011956 -4.0409047 1.9706898 25.173802 -10.70468 0 1214400 -10.704952 -10.704952 -0.73416383 -1.1371566 -1.0569804 -0.0083545095 -10.704952 0 1214500 -10.704988 -10.704988 0.043073333 0.041918919 0.044312983 0.042988096 -10.704988 0 1214600 -10.704989 -10.704989 -0.0028674127 -0.0038830924 -0.021164039 0.016444893 -10.704989 0 1214700 -10.704989 -10.704989 -5.2367262e-05 -0.00011127486 -8.7833585e-05 4.2006662e-05 -10.704989 0 1214731 -10.704989 -10.704989 -2.7491266e-07 -2.6898861e-06 1.5361777e-06 3.2897041e-07 -10.704989 0 Loop time of 2.14432 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7046798665 -10.7049888357 -10.7049888357 Force two-norm initial, final = 0.068801 2.04918e-07 Force max component initial, final = 0.0662729 4.02564e-08 Final line search alpha, max atom move = 0.5 2.01282e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8355 | 1.8355 | 1.8355 | 0.0 | 85.60 Neigh | 0.02563 | 0.02563 | 0.02563 | 0.0 | 1.20 Comm | 0.012703 | 0.012703 | 0.012703 | 0.0 | 0.59 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.03 Other | | 0.2697 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 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 : 1214731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214731 -10.700816 -10.700816 6.4754473 -3.0755366 1.5111837 20.990695 -10.700816 0 1214800 -10.701021 -10.701021 0.36355941 -0.1858604 0.49948415 0.77705447 -10.701021 0 1214900 -10.701024 -10.701024 0.34162518 0.43863644 0.34991469 0.23632441 -10.701024 0 1215000 -10.701025 -10.701025 0.15893262 0.11202731 0.030267571 0.33450298 -10.701025 0 1215100 -10.701028 -10.701028 -0.0099335777 -0.032748895 -0.054443991 0.057392153 -10.701028 0 1215200 -10.701028 -10.701028 0.047664699 0.11248388 0.069131557 -0.038621342 -10.701028 0 1215300 -10.701028 -10.701028 0.01149347 -0.03172533 0.016515863 0.049689877 -10.701028 0 1215400 -10.701029 -10.701029 0.0098028887 0.010854201 0.012436978 0.0061174874 -10.701029 0 1215500 -10.701029 -10.701029 0.001008858 0.0019072732 0.0012513479 -0.00013204716 -10.701029 0 1215600 -10.701029 -10.701029 0.00074349241 -0.00020532697 0.0010337817 0.0014020224 -10.701029 0 1215700 -10.701029 -10.701029 0.0010387108 0.0014555252 0.0015696622 9.0945085e-05 -10.701029 0 1215798 -10.701029 -10.701029 -3.3137722e-06 -1.3544643e-05 1.5322741e-05 -1.1719415e-05 -10.701029 0 Loop time of 6.32284 on 1 procs for 1067 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7008160582 -10.7010285182 -10.7010285182 Force two-norm initial, final = 0.0572042 3.73779e-07 Force max component initial, final = 0.0552799 7.77891e-08 Final line search alpha, max atom move = 0.5 3.88945e-08 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1077 | 5.1077 | 5.1077 | 0.0 | 80.78 Neigh | 0.0063934 | 0.0063934 | 0.0063934 | 0.0 | 0.10 Comm | 0.35217 | 0.35217 | 0.35217 | 0.0 | 5.57 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.01 Modify | 0.002079 | 0.002079 | 0.002079 | 0.0 | 0.03 Other | | 0.8542 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215798 -10.697895 -10.697895 4.7341831 -2.791814 0.75622433 16.238139 -10.697895 0 1215800 -10.697902 -10.697902 0.26830911 1.228626 1.109569 -1.5332676 -10.697902 0 1215900 -10.698019 -10.698019 -0.2590114 -0.14648009 -0.5106208 -0.11993332 -10.698019 0 1216000 -10.698021 -10.698021 0.044477599 0.0028941625 0.15550638 -0.024967748 -10.698021 0 1216100 -10.698021 -10.698021 0.0020991033 0.020676115 -0.048785195 0.034406389 -10.698021 0 1216200 -10.698021 -10.698021 -0.016048568 -0.0025759161 -0.020963979 -0.024605808 -10.698021 0 1216300 -10.698021 -10.698021 0.0085116283 -0.015339538 0.011062723 0.0298117 -10.698021 0 1216400 -10.698021 -10.698021 0.00088515938 0.0014964673 -0.00011070707 0.0012697179 -10.698021 0 1216500 -10.698021 -10.698021 0.00071217313 0.0015781505 -0.00014573719 0.00070410604 -10.698021 0 1216600 -10.698021 -10.698021 -2.601052e-05 9.217931e-05 -0.00028098138 0.00011077051 -10.698021 0 1216700 -10.698021 -10.698021 -3.331689e-05 -8.538574e-06 2.1549638e-05 -0.00011296173 -10.698021 0 1216788 -10.698021 -10.698021 3.8164642e-05 3.1054835e-06 9.8370145e-05 1.3018298e-05 -10.698021 0 Loop time of 5.87184 on 1 procs for 990 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6978946308 -10.6980209624 -10.6980209624 Force two-norm initial, final = 0.0443344 2.64478e-07 Force max component initial, final = 0.0427766 2.59192e-07 Final line search alpha, max atom move = 1 2.59192e-07 Iterations, force evaluations = 990 1975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0293 | 5.0293 | 5.0293 | 0.0 | 85.65 Neigh | 0.0064051 | 0.0064051 | 0.0064051 | 0.0 | 0.11 Comm | 0.17712 | 0.17712 | 0.17712 | 0.0 | 3.02 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.0019197 | 0.0019197 | 0.0019197 | 0.0 | 0.03 Other | | 0.6568 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 1216788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216788 -10.695911 -10.695911 3.5691458 -1.7017696 0.99469359 11.414513 -10.695911 0 1216800 -10.69596 -10.69596 0.012393763 -0.30310004 0.32884474 0.011436597 -10.69596 0 1216900 -10.695974 -10.695974 0.025905637 -0.0017770446 0.045108855 0.034385102 -10.695974 0 1217000 -10.695974 -10.695974 0.019258213 0.035446762 -0.0084077344 0.030735612 -10.695974 0 1217100 -10.695974 -10.695974 0.0043267941 -0.0012225663 0.005599303 0.0086036455 -10.695974 0 1217200 -10.695974 -10.695974 0.00087814714 -0.00141323 -0.00058424129 0.0046319127 -10.695974 0 1217300 -10.695974 -10.695974 -0.00031905402 -0.00081881851 -0.00066933577 0.00053099223 -10.695974 0 1217332 -10.695974 -10.695974 -4.7084686e-06 -5.6668771e-06 -5.2054415e-06 -3.2530874e-06 -10.695974 0 Loop time of 3.2301 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 = -10.6959108543 -10.6959737509 -10.6959737509 Force two-norm initial, final = 0.031134 2.55881e-08 Force max component initial, final = 0.0300764 1.49346e-08 Final line search alpha, max atom move = 1 1.49346e-08 Iterations, force evaluations = 544 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5573 | 2.5573 | 2.5573 | 0.0 | 79.17 Neigh | 0.045253 | 0.045253 | 0.045253 | 0.0 | 1.40 Comm | 0.16183 | 0.16183 | 0.16183 | 0.0 | 5.01 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.03 Other | | 0.4645 | | | 14.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 1217332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217332 -10.694832 -10.694832 2.0419662 -0.92075423 0.6229686 6.4236841 -10.694832 0 1217400 -10.694851 -10.694851 0.1363308 0.20440327 -0.1141428 0.31873195 -10.694851 0 1217500 -10.694852 -10.694852 -0.10713874 0.10579699 -0.22094246 -0.20627077 -10.694852 0 1217600 -10.694853 -10.694853 -0.019803114 0.05263926 -0.10808666 -0.0039619465 -10.694853 0 1217700 -10.694853 -10.694853 -0.062277001 -0.14033967 -0.031453938 -0.015037399 -10.694853 0 1217800 -10.694853 -10.694853 -0.011441705 -0.009095372 -0.010013337 -0.015216406 -10.694853 0 1217900 -10.694853 -10.694853 -0.00075582937 0.0048672365 -0.0018219891 -0.0053127356 -10.694853 0 1218000 -10.694853 -10.694853 -0.00046944472 -0.004408597 0.002541818 0.00045844489 -10.694853 0 1218100 -10.694853 -10.694853 -0.0019912917 -0.0013619038 -0.001451547 -0.0031604243 -10.694853 0 1218114 -10.694853 -10.694853 -0.0011882331 -0.0012412259 -0.0012381568 -0.0010853165 -10.694853 0 Loop time of 4.6674 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 = -10.6948318472 -10.6948526861 -10.6948526861 Force two-norm initial, final = 0.0175265 5.97616e-06 Force max component initial, final = 0.0169288 3.27145e-06 Final line search alpha, max atom move = 1 3.27145e-06 Iterations, force evaluations = 782 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.036 | 4.036 | 4.036 | 0.0 | 86.47 Neigh | 0.022598 | 0.022598 | 0.022598 | 0.0 | 0.48 Comm | 0.16612 | 0.16612 | 0.16612 | 0.0 | 3.56 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0014777 | 0.0014777 | 0.0014777 | 0.0 | 0.03 Other | | 0.441 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 1218114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218114 -10.694644 -10.694644 0.33883341 -0.19020578 0.075273359 1.1314326 -10.694644 0 1218200 -10.694646 -10.694646 -0.02139658 0.0046319333 -0.03555235 -0.033269324 -10.694646 0 1218300 -10.694646 -10.694646 -0.046731377 -0.038627972 -0.04311938 -0.058446778 -10.694646 0 1218400 -10.694646 -10.694646 -0.011175657 -0.015337011 0.0082962118 -0.026486171 -10.694646 0 1218500 -10.694646 -10.694646 0.010947454 0.015389485 9.1400526e-05 0.017361478 -10.694646 0 1218600 -10.694646 -10.694646 0.00086679655 0.00042810558 0.0015196123 0.00065267179 -10.694646 0 1218624 -10.694646 -10.694646 0.00023464174 -0.00010017565 0.00033058221 0.00047351866 -10.694646 0 Loop time of 3.04249 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6946443751 -10.694645984 -10.694645984 Force two-norm initial, final = 0.00318481 1.82254e-06 Force max component initial, final = 0.00298203 1.24802e-06 Final line search alpha, max atom move = 1 1.24802e-06 Iterations, force evaluations = 510 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7539 | 2.7539 | 2.7539 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038119 | 0.038119 | 0.038119 | 0.0 | 1.25 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.03 Other | | 0.2493 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218624 -10.695343 -10.695343 -1.1258438 0.55119529 -0.26445212 -3.6642744 -10.695343 0 1218700 -10.695351 -10.695351 -0.059913373 -0.023552327 -0.020189797 -0.13599799 -10.695351 0 1218800 -10.695352 -10.695352 -0.063276751 -0.10358651 -0.15130219 0.065058448 -10.695352 0 1218900 -10.695352 -10.695352 0.019716901 0.02103488 0.0081512165 0.029964608 -10.695352 0 1219000 -10.695352 -10.695352 -0.0010042735 -0.0039197371 -0.0014191031 0.0023260199 -10.695352 0 1219100 -10.695352 -10.695352 0.010943454 0.007985526 0.021267205 0.0035776293 -10.695352 0 1219200 -10.695352 -10.695352 -3.2972848e-05 -4.0116624e-05 -1.4125588e-05 -4.4676333e-05 -10.695352 0 1219217 -10.695352 -10.695352 -1.4514404e-05 -3.8178859e-05 -1.6120091e-05 1.0755738e-05 -10.695352 0 Loop time of 3.53536 on 1 procs for 593 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6953433023 -10.6953517016 -10.6953517016 Force two-norm initial, final = 0.0100135 1.37079e-07 Force max component initial, final = 0.00965782 1.0062e-07 Final line search alpha, max atom move = 1 1.0062e-07 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0612 | 3.0612 | 3.0612 | 0.0 | 86.59 Neigh | 0.022432 | 0.022432 | 0.022432 | 0.0 | 0.63 Comm | 0.041123 | 0.041123 | 0.041123 | 0.0 | 1.16 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.03 Other | | 0.4092 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 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 : 1219217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219217 -10.696951 -10.696951 -2.5784268 1.2603287 -0.60693248 -8.3886767 -10.696951 0 1219300 -10.696988 -10.696988 0.0057172454 0.22265713 -0.14049179 -0.065013608 -10.696988 0 1219400 -10.696988 -10.696988 0.0023138318 0.0026426159 0.0033340801 0.00096479935 -10.696988 0 1219500 -10.696988 -10.696988 -0.0001812671 3.0565972e-05 -0.00012152026 -0.00045284701 -10.696988 0 1219573 -10.696988 -10.696988 6.2778416e-08 -3.6360125e-07 3.7290986e-07 1.7902664e-07 -10.696988 0 Loop time of 2.11938 on 1 procs for 356 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6969510061 -10.6969881961 -10.6969881961 Force two-norm initial, final = 0.022877 3.07196e-08 Force max component initial, final = 0.0221084 7.33638e-09 Final line search alpha, max atom move = 0.5 3.66819e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.81 | 1.81 | 1.81 | 0.0 | 85.40 Neigh | 0.022492 | 0.022492 | 0.022492 | 0.0 | 1.06 Comm | 0.089813 | 0.089813 | 0.089813 | 0.0 | 4.24 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.03 Other | | 0.1963 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1219573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219573 -10.699481 -10.699481 -3.9953247 2.0433993 -0.79780668 -13.231567 -10.699481 0 1219600 -10.699557 -10.699557 -0.8725436 -1.9284601 -0.56602653 -0.12314419 -10.699557 0 1219700 -10.699568 -10.699568 0.21624573 0.19711941 0.46383818 -0.012220386 -10.699568 0 1219800 -10.699571 -10.699571 -0.070982193 -0.058574859 -0.014494115 -0.13987761 -10.699571 0 1219900 -10.699571 -10.699571 0.013307352 0.034052879 0.03144946 -0.025580283 -10.699571 0 1220000 -10.699571 -10.699571 -0.012634971 -0.03623573 -0.038707892 0.03703871 -10.699571 0 1220100 -10.699571 -10.699571 -0.0016687341 -0.0017885943 -0.0021433682 -0.0010742397 -10.699571 0 1220150 -10.699571 -10.699571 -0.00061220808 -8.3199999e-05 -0.00047067934 -0.0012827449 -10.699571 0 Loop time of 3.44481 on 1 procs for 577 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6994809533 -10.6995706787 -10.6995706787 Force two-norm initial, final = 0.0360366 3.63434e-06 Force max component initial, final = 0.0348673 3.38027e-06 Final line search alpha, max atom move = 1 3.38027e-06 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0722 | 3.0722 | 3.0722 | 0.0 | 89.18 Neigh | 0.025644 | 0.025644 | 0.025644 | 0.0 | 0.74 Comm | 0.093866 | 0.093866 | 0.093866 | 0.0 | 2.72 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.03 Other | | 0.2518 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1220150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220150 -10.702942 -10.702942 -5.151406 2.7930713 -1.0735319 -17.173757 -10.702942 0 1220200 -10.703094 -10.703094 0.11326011 0.2596916 -0.13658788 0.21667661 -10.703094 0 1220300 -10.7031 -10.7031 -0.002197892 -0.049258581 0.014750379 0.027914526 -10.7031 0 1220400 -10.7031 -10.7031 -0.079132775 -0.16776333 -0.024473293 -0.045161703 -10.7031 0 1220500 -10.7031 -10.7031 -0.00087223906 0.00049637272 -0.0014432981 -0.0016697918 -10.7031 0 1220600 -10.7031 -10.7031 0.00038050109 9.8913969e-05 0.00079976966 0.00024281965 -10.7031 0 1220700 -10.7031 -10.7031 1.2214192e-07 1.5031405e-07 -6.4890617e-08 2.8100233e-07 -10.7031 0 1220800 -10.7031 -10.7031 -4.5818873e-08 -2.3186681e-08 -6.9749089e-08 -4.4520848e-08 -10.7031 0 1220851 -10.7031 -10.7031 5.8451344e-10 -3.2447441e-09 7.1519954e-09 -2.153711e-09 -10.7031 0 Loop time of 4.19328 on 1 procs for 701 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7029419127 -10.7030999308 -10.7030999308 Force two-norm initial, final = 0.0468774 2.15473e-11 Force max component initial, final = 0.0452465 1.88386e-11 Final line search alpha, max atom move = 1 1.88386e-11 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8219 | 3.8219 | 3.8219 | 0.0 | 91.14 Neigh | 0.043002 | 0.043002 | 0.043002 | 0.0 | 1.03 Comm | 0.10226 | 0.10226 | 0.10226 | 0.0 | 2.44 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 0.03 Other | | 0.2246 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 1220851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220851 -10.707303 -10.707303 -6.7967803 2.7621259 -1.81005 -21.342417 -10.707303 0 1220900 -10.70754 -10.70754 0.52765162 2.1733782 -0.30104681 -0.28937655 -10.70754 0 1221000 -10.707551 -10.707551 -0.063839429 -0.072655333 -0.045236292 -0.073626663 -10.707551 0 1221100 -10.707551 -10.707551 0.023768156 0.0012413263 0.027848333 0.04221481 -10.707551 0 1221200 -10.707551 -10.707551 0.0012672091 -0.034948083 0.051578687 -0.012828977 -10.707551 0 1221300 -10.707551 -10.707551 -0.0023045475 -0.010366102 0.0013863487 0.0020661112 -10.707551 0 1221400 -10.707551 -10.707551 -0.00043191956 -0.00024786362 -0.0011132617 6.5366642e-05 -10.707551 0 1221420 -10.707551 -10.707551 -3.9488056e-05 -9.8196096e-05 1.7606669e-06 -2.2028739e-05 -10.707551 0 Loop time of 3.43033 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7073033315 -10.7075507053 -10.7075507053 Force two-norm initial, final = 0.0580821 2.8567e-07 Force max component initial, final = 0.0562148 2.58543e-07 Final line search alpha, max atom move = 1 2.58543e-07 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9782 | 2.9782 | 2.9782 | 0.0 | 86.82 Neigh | 0.065555 | 0.065555 | 0.065555 | 0.0 | 1.91 Comm | 0.093743 | 0.093743 | 0.093743 | 0.0 | 2.73 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.03 Other | | 0.2916 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1221420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221420 -10.712516 -10.712516 -7.6734932 3.5421955 -1.891318 -24.671357 -10.712516 0 1221500 -10.712836 -10.712836 -0.46637041 -1.2876064 -0.24894271 0.1374379 -10.712836 0 1221600 -10.712846 -10.712846 -0.39327668 0.11082019 -0.56484465 -0.72580558 -10.712846 0 1221700 -10.712849 -10.712849 0.012541924 -0.16221259 -0.16023482 0.36007319 -10.712849 0 1221800 -10.712851 -10.712851 0.04720563 0.072240956 0.082462749 -0.013086814 -10.712851 0 1221900 -10.712852 -10.712852 0.0055428625 -0.019905775 0.011838816 0.024695547 -10.712852 0 1222000 -10.712852 -10.712852 0.0036339171 0.0046245728 -0.0095432027 0.015820381 -10.712852 0 1222100 -10.712852 -10.712852 0.0011547054 0.0021654511 0.0024083825 -0.0011097173 -10.712852 0 1222200 -10.712852 -10.712852 0.00019750141 0.00034927038 -0.0003148276 0.00055806146 -10.712852 0 1222300 -10.712852 -10.712852 -0.0012544617 -0.00079211553 -0.0019611501 -0.0010101194 -10.712852 0 1222379 -10.712852 -10.712852 2.5661132e-06 -0.00035704927 -0.00021640992 0.00058115753 -10.712852 0 Loop time of 5.74857 on 1 procs for 959 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7125163399 -10.7128517014 -10.7128517014 Force two-norm initial, final = 0.0672235 1.9134e-06 Force max component initial, final = 0.0649615 1.53027e-06 Final line search alpha, max atom move = 1 1.53027e-06 Iterations, force evaluations = 959 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8429 | 4.8429 | 4.8429 | 0.0 | 84.25 Neigh | 0.048087 | 0.048087 | 0.048087 | 0.0 | 0.84 Comm | 0.22951 | 0.22951 | 0.22951 | 0.0 | 3.99 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0018427 | 0.0018427 | 0.0018427 | 0.0 | 0.03 Other | | 0.626 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222379 -10.71844 -10.71844 -8.386404 4.1139452 -2.0855434 -27.187614 -10.71844 0 1222400 -10.718801 -10.718801 0.70447355 0.96054593 0.43209556 0.72077915 -10.718801 0 1222500 -10.718853 -10.718853 -0.049442765 0.26544068 -0.10140097 -0.31236801 -10.718853 0 1222600 -10.718853 -10.718853 -0.019296051 0.0054405791 -0.09263964 0.029310908 -10.718853 0 1222700 -10.718853 -10.718853 -0.0062389697 -0.011838779 -0.0036826294 -0.0031955009 -10.718853 0 1222800 -10.718853 -10.718853 0.0016171475 0.00014756073 0.0012045282 0.0034993535 -10.718853 0 1222900 -10.718853 -10.718853 2.8647183e-06 4.2687883e-06 1.6222564e-06 2.7031102e-06 -10.718853 0 1222944 -10.718853 -10.718853 -1.2578251e-07 -3.4195141e-07 2.7882529e-07 -3.1422142e-07 -10.718853 0 Loop time of 3.39119 on 1 procs for 565 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7184396213 -10.7188527435 -10.7188527435 Force two-norm initial, final = 0.074163 2.67213e-09 Force max component initial, final = 0.0715604 8.99586e-10 Final line search alpha, max atom move = 1 8.99586e-10 Iterations, force evaluations = 565 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7552 | 2.7552 | 2.7552 | 0.0 | 81.25 Neigh | 0.029039 | 0.029039 | 0.029039 | 0.0 | 0.86 Comm | 0.11824 | 0.11824 | 0.11824 | 0.0 | 3.49 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.03 Other | | 0.4874 | | | 14.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1222944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222944 -10.724834 -10.724834 -8.8170037 4.1672088 -2.1705643 -28.447656 -10.724834 0 1223000 -10.725275 -10.725275 0.36004253 0.86071593 -0.02353416 0.24294581 -10.725275 0 1223100 -10.725293 -10.725293 0.078647574 -0.0076541591 0.047682598 0.19591428 -10.725293 0 1223200 -10.725293 -10.725293 -0.0035068362 -0.036972389 0.018421488 0.0080303919 -10.725293 0 1223300 -10.725293 -10.725293 -0.0012106212 -0.0012142099 -0.0012113497 -0.0012063041 -10.725293 0 1223400 -10.725293 -10.725293 1.5242983e-05 -0.00066951984 -1.5630832e-05 0.00073087962 -10.725293 0 1223500 -10.725293 -10.725293 7.2259846e-06 1.1766895e-05 6.830089e-06 3.0809693e-06 -10.725293 0 1223587 -10.725293 -10.725293 -1.7713493e-06 -2.0185956e-06 6.7513453e-06 -1.0046798e-05 -10.725293 0 Loop time of 3.91362 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7248344988 -10.7252926037 -10.7252926037 Force two-norm initial, final = 0.0775535 3.29558e-08 Force max component initial, final = 0.0748472 2.64354e-08 Final line search alpha, max atom move = 1 2.64354e-08 Iterations, force evaluations = 643 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2153 | 3.2153 | 3.2153 | 0.0 | 82.16 Neigh | 0.11647 | 0.11647 | 0.11647 | 0.0 | 2.98 Comm | 0.11746 | 0.11746 | 0.11746 | 0.0 | 3.00 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.021703 | 0.021703 | 0.021703 | 0.0 | 0.55 Other | | 0.4425 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223587 -10.731264 -10.731264 -8.7373226 3.6969748 -2.0796483 -27.829294 -10.731264 0 1223600 -10.731621 -10.731621 0.14910553 0.92567083 -1.1404845 0.66213024 -10.731621 0 1223700 -10.731707 -10.731707 -0.077395899 -0.29337999 0.016796064 0.044396228 -10.731707 0 1223800 -10.731707 -10.731707 -0.07146113 -0.0053532929 -0.1391417 -0.069888395 -10.731707 0 1223900 -10.731707 -10.731707 -0.0089928913 -0.01082261 -0.029858195 0.013702132 -10.731707 0 1224000 -10.731707 -10.731707 0.00085866112 0.0093604423 -0.002324644 -0.004459815 -10.731707 0 1224053 -10.731707 -10.731707 0.00048112119 -0.00023845782 0.00046660625 0.0012152151 -10.731707 0 Loop time of 2.84567 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7312643898 -10.7317070474 -10.7317070474 Force two-norm initial, final = 0.0757356 3.75299e-06 Force max component initial, final = 0.0731906 3.19625e-06 Final line search alpha, max atom move = 1 3.19625e-06 Iterations, force evaluations = 466 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3013 | 2.3013 | 2.3013 | 0.0 | 80.87 Neigh | 0.10566 | 0.10566 | 0.10566 | 0.0 | 3.71 Comm | 0.094545 | 0.094545 | 0.094545 | 0.0 | 3.32 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.03 Other | | 0.3432 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1224053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224053 -10.737093 -10.737093 -7.7413994 3.0836241 -1.7284753 -24.579347 -10.737093 0 1224100 -10.737428 -10.737428 0.32060747 1.1124945 -0.53074619 0.38007412 -10.737428 0 1224200 -10.737439 -10.737439 0.027464789 0.33710694 -0.14350425 -0.11120832 -10.737439 0 1224300 -10.73744 -10.73744 0.034059949 0.092774351 -0.0035507505 0.012956247 -10.73744 0 1224400 -10.73744 -10.73744 0.023634028 0.065626806 -0.0030075953 0.0082828734 -10.73744 0 1224500 -10.73744 -10.73744 0.0046780338 0.029995613 0.0059569024 -0.021918414 -10.73744 0 1224600 -10.73744 -10.73744 -0.00097796306 -3.1572656e-05 -0.0011072285 -0.001795088 -10.73744 0 1224700 -10.73744 -10.73744 -3.1886082e-05 -0.00012936431 -0.00011071809 0.00014442415 -10.73744 0 1224758 -10.73744 -10.73744 8.7600257e-07 3.7900936e-06 -5.5759357e-06 4.4138497e-06 -10.73744 0 Loop time of 4.26497 on 1 procs for 705 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7370928064 -10.7374403694 -10.7374403694 Force two-norm initial, final = 0.0668272 3.91855e-08 Force max component initial, final = 0.0646185 1.46553e-08 Final line search alpha, max atom move = 0.5 7.32764e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6407 | 3.6407 | 3.6407 | 0.0 | 85.36 Neigh | 0.095208 | 0.095208 | 0.095208 | 0.0 | 2.23 Comm | 0.12329 | 0.12329 | 0.12329 | 0.0 | 2.89 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 0.03 Other | | 0.4042 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1224758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224758 -10.741516 -10.741516 -5.7757883 2.0025509 -1.0615787 -18.268337 -10.741516 0 1224800 -10.741689 -10.741689 1.2878417 3.4357418 0.99026704 -0.56248369 -10.741689 0 1224900 -10.741708 -10.741708 0.38568866 0.39315233 0.49806463 0.26584901 -10.741708 0 1225000 -10.741709 -10.741709 -0.029493045 0.031317485 -0.081370679 -0.03842594 -10.741709 0 1225100 -10.741709 -10.741709 -0.022183702 -0.1238901 0.077594128 -0.020255135 -10.741709 0 1225200 -10.741709 -10.741709 -0.021914617 -0.04978146 -0.026371797 0.010409406 -10.741709 0 1225300 -10.74171 -10.74171 -0.01827948 -0.022635904 -0.046396598 0.014194061 -10.74171 0 1225400 -10.74171 -10.74171 -0.0019960186 -0.0040527001 -0.00090239536 -0.0010329603 -10.74171 0 1225500 -10.74171 -10.74171 0.00073229266 0.00037347307 0.0026957264 -0.00087232152 -10.74171 0 1225600 -10.74171 -10.74171 0.00072877346 0.0010200047 0.00039688946 0.00076942622 -10.74171 0 1225695 -10.74171 -10.74171 -2.8250468e-07 -6.476275e-07 8.7064637e-07 -1.0705329e-06 -10.74171 0 Loop time of 5.71587 on 1 procs for 937 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7415161426 -10.7417095305 -10.7417095305 Force two-norm initial, final = 0.0495698 4.01982e-09 Force max component initial, final = 0.0480114 2.8137e-09 Final line search alpha, max atom move = 1 2.8137e-09 Iterations, force evaluations = 937 1873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8278 | 4.8278 | 4.8278 | 0.0 | 84.46 Neigh | 0.097406 | 0.097406 | 0.097406 | 0.0 | 1.70 Comm | 0.1724 | 0.1724 | 0.1724 | 0.0 | 3.02 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.022241 | 0.022241 | 0.022241 | 0.0 | 0.39 Other | | 0.5958 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 1225695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225695 -10.743751 -10.743751 -3.0791181 0.43129278 -0.28882684 -9.3798201 -10.743751 0 1225700 -10.743786 -10.743786 0.45792485 -1.1509636 3.9643617 -1.4396236 -10.743786 0 1225800 -10.743802 -10.743802 -0.032129854 -0.19952217 -0.40384818 0.50698079 -10.743802 0 1225900 -10.743803 -10.743803 0.01199329 -0.024510297 -0.01157319 0.072063357 -10.743803 0 1226000 -10.743803 -10.743803 0.058351478 0.056476923 0.053029689 0.065547822 -10.743803 0 1226100 -10.743803 -10.743803 -0.033963935 -0.03580462 -0.055834905 -0.010252279 -10.743803 0 1226200 -10.743803 -10.743803 0.0021143294 0.00011849444 0.0017903709 0.0044341228 -10.743803 0 1226300 -10.743803 -10.743803 7.5160473e-06 0.00026694515 9.8998099e-05 -0.00034339511 -10.743803 0 1226313 -10.743803 -10.743803 8.6844347e-05 9.340468e-05 6.5027371e-05 0.00010210099 -10.743803 0 Loop time of 3.72634 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 = -10.7437510122 -10.7438031621 -10.7438031621 Force two-norm initial, final = 0.0253252 4.94272e-07 Force max component initial, final = 0.0246456 2.68281e-07 Final line search alpha, max atom move = 1 2.68281e-07 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2964 | 3.2964 | 3.2964 | 0.0 | 88.46 Neigh | 0.023623 | 0.023623 | 0.023623 | 0.0 | 0.63 Comm | 0.12376 | 0.12376 | 0.12376 | 0.0 | 3.32 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.03 Other | | 0.2811 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226313 -10.743337 -10.743337 0.41288809 -1.311322 0.85121108 1.6987752 -10.743337 0 1226400 -10.743344 -10.743344 -0.088607423 0.16017715 -0.015631163 -0.41036825 -10.743344 0 1226500 -10.743344 -10.743344 -0.019872173 0.032392795 -0.056121862 -0.035887451 -10.743344 0 1226600 -10.743345 -10.743345 -0.03248423 -0.032138462 -0.04354608 -0.02176815 -10.743345 0 1226700 -10.743345 -10.743345 0.0030953251 0.01052165 0.013090453 -0.014326128 -10.743345 0 1226738 -10.743345 -10.743345 -2.816376e-06 0.00024626635 -9.6699516e-06 -0.00024504553 -10.743345 0 Loop time of 2.54784 on 1 procs for 425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7433365131 -10.7433447047 -10.7433447047 Force two-norm initial, final = 0.00647718 9.9188e-07 Force max component initial, final = 0.00446303 6.47027e-07 Final line search alpha, max atom move = 1 6.47027e-07 Iterations, force evaluations = 425 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1734 | 2.1734 | 2.1734 | 0.0 | 85.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034956 | 0.034956 | 0.034956 | 0.0 | 1.37 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.03 Other | | 0.3385 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226738 -10.740376 -10.740376 4.0902037 -2.9220165 2.1420738 13.050554 -10.740376 0 1226800 -10.740467 -10.740467 -0.26597591 -0.37114119 -0.29007631 -0.13671022 -10.740467 0 1226900 -10.740469 -10.740469 -0.086554675 -0.00046018679 -0.15011311 -0.10909073 -10.740469 0 1227000 -10.740469 -10.740469 -0.051214751 -0.057340962 -0.042414206 -0.053889084 -10.740469 0 1227100 -10.740469 -10.740469 -0.070983176 -0.082511922 0.00014695461 -0.13058456 -10.740469 0 1227200 -10.740469 -10.740469 0.00012125634 0.001161966 -0.0012683775 0.00047018047 -10.740469 0 1227234 -10.740469 -10.740469 0.00033128677 0.00026522973 0.00056625411 0.00016237648 -10.740469 0 Loop time of 3.01242 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7403757074 -10.7404692539 -10.7404692539 Force two-norm initial, final = 0.036445 2.36074e-06 Force max component initial, final = 0.034287 1.48782e-06 Final line search alpha, max atom move = 1 1.48782e-06 Iterations, force evaluations = 496 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5444 | 2.5444 | 2.5444 | 0.0 | 84.46 Neigh | 0.042053 | 0.042053 | 0.042053 | 0.0 | 1.40 Comm | 0.038118 | 0.038118 | 0.038118 | 0.0 | 1.27 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.02142 | 0.02142 | 0.02142 | 0.0 | 0.71 Other | | 0.3663 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 1227234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227234 -10.735516 -10.735516 6.8993163 -4.2323542 2.9689164 21.961387 -10.735516 0 1227300 -10.73576 -10.73576 0.21899183 0.091503138 0.41086662 0.15460573 -10.73576 0 1227400 -10.735763 -10.735763 0.036156388 0.12841175 -0.042510027 0.022567437 -10.735763 0 1227500 -10.735763 -10.735763 0.0036079467 -0.0014976005 0.0072822164 0.0050392241 -10.735763 0 1227600 -10.735763 -10.735763 -0.00019870288 -4.3160488e-05 -0.00035286299 -0.00020008516 -10.735763 0 1227663 -10.735763 -10.735763 7.5894359e-05 -0.00034320944 0.00047885357 9.2038945e-05 -10.735763 0 Loop time of 2.61434 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 = -10.7355159958 -10.7357628854 -10.7357628854 Force two-norm initial, final = 0.0606805 1.59912e-06 Force max component initial, final = 0.0577066 1.25847e-06 Final line search alpha, max atom move = 1 1.25847e-06 Iterations, force evaluations = 429 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3097 | 2.3097 | 2.3097 | 0.0 | 88.35 Neigh | 0.047283 | 0.047283 | 0.047283 | 0.0 | 1.81 Comm | 0.076619 | 0.076619 | 0.076619 | 0.0 | 2.93 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.03 Other | | 0.1798 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227663 -10.729629 -10.729629 8.6641655 -5.0038946 3.4049983 27.591393 -10.729629 0 1227700 -10.729993 -10.729993 -0.46267986 0.36764934 0.0022332636 -1.7579222 -10.729993 0 1227800 -10.730005 -10.730005 0.25456861 0.24608335 0.33158352 0.18603897 -10.730005 0 1227900 -10.730005 -10.730005 -0.0066856456 -0.017054581 -0.010499383 0.0074970276 -10.730005 0 1228000 -10.730005 -10.730005 -0.0033233156 -0.0018757348 -0.0013093624 -0.0067848497 -10.730005 0 1228100 -10.730005 -10.730005 -8.5332211e-05 -0.0011730327 -6.0378105e-05 0.00097741415 -10.730005 0 1228159 -10.730005 -10.730005 3.2570712e-05 -1.7010024e-05 1.0484365e-05 0.0001042378 -10.730005 0 Loop time of 3.01772 on 1 procs for 496 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7296288618 -10.730005446 -10.730005446 Force two-norm initial, final = 0.0759634 2.79203e-07 Force max component initial, final = 0.0725189 2.73948e-07 Final line search alpha, max atom move = 1 2.73948e-07 Iterations, force evaluations = 496 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4464 | 2.4464 | 2.4464 | 0.0 | 81.07 Neigh | 0.10856 | 0.10856 | 0.10856 | 0.0 | 3.60 Comm | 0.12008 | 0.12008 | 0.12008 | 0.0 | 3.98 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.03 Other | | 0.3416 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1228159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228159 -10.723508 -10.723508 9.3332898 -5.5893691 3.5278097 30.061429 -10.723508 0 1228200 -10.723921 -10.723921 0.26810908 -2.1474185 3.0698482 -0.11810242 -10.723921 0 1228300 -10.723942 -10.723942 0.16113922 0.10142989 0.10681723 0.27517056 -10.723942 0 1228400 -10.723942 -10.723942 -0.038979781 0.031076467 -0.022328855 -0.12568696 -10.723942 0 1228500 -10.723942 -10.723942 0.0012979797 -0.042039316 -0.011880425 0.05781368 -10.723942 0 1228600 -10.723942 -10.723942 0.020770358 0.0093628969 0.0051834389 0.047764738 -10.723942 0 1228700 -10.723942 -10.723942 0.0018171503 0.0041266725 -0.00020103551 0.001525814 -10.723942 0 1228800 -10.723942 -10.723942 0.0024276815 0.0035448336 -0.0012675777 0.0050057885 -10.723942 0 1228900 -10.723942 -10.723942 5.1228482e-06 0.00037969201 -0.0014166935 0.00105237 -10.723942 0 1228995 -10.723942 -10.723942 3.6860906e-06 -9.8865626e-06 -6.2874256e-06 2.723226e-05 -10.723942 0 Loop time of 5.04598 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7235076904 -10.7239420229 -10.7239420229 Force two-norm initial, final = 0.0827296 7.94485e-08 Force max component initial, final = 0.0790371 7.15935e-08 Final line search alpha, max atom move = 1 7.15935e-08 Iterations, force evaluations = 836 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0765 | 4.0765 | 4.0765 | 0.0 | 80.79 Neigh | 0.091497 | 0.091497 | 0.091497 | 0.0 | 1.81 Comm | 0.26268 | 0.26268 | 0.26268 | 0.0 | 5.21 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0016162 | 0.0016162 | 0.0016162 | 0.0 | 0.03 Other | | 0.6135 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 1228995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228995 -10.717721 -10.717721 9.0008979 -5.4235418 3.3023565 29.123879 -10.717721 0 1229000 -10.717981 -10.717981 -18.558323 -17.350728 -16.496363 -21.827877 -10.717981 0 1229100 -10.718129 -10.718129 0.17231021 -0.054032374 0.67342191 -0.10245892 -10.718129 0 1229200 -10.718129 -10.718129 -0.035136672 0.022114702 -0.042044161 -0.085480557 -10.718129 0 1229300 -10.718129 -10.718129 -0.020137088 -0.029303953 -0.041294875 0.010187564 -10.718129 0 1229400 -10.718129 -10.718129 0.00136818 0.0009483149 0.00076443702 0.0023917879 -10.718129 0 1229500 -10.718129 -10.718129 0.0066812566 0.0068395358 0.0077565179 0.0054477162 -10.718129 0 1229600 -10.718129 -10.718129 7.1683694e-05 0.00013238663 0.00013101078 -4.8346336e-05 -10.718129 0 1229700 -10.718129 -10.718129 -1.6258852e-08 -5.1383969e-07 4.4264654e-07 2.2416595e-08 -10.718129 0 1229800 -10.718129 -10.718129 -8.6872831e-06 -1.0201376e-05 -1.7954428e-05 2.0939544e-06 -10.718129 0 1229897 -10.718129 -10.718129 -1.6991326e-05 -2.1821297e-05 -9.4306825e-06 -1.9721999e-05 -10.718129 0 Loop time of 5.40265 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7177206574 -10.7181291049 -10.7181291049 Force two-norm initial, final = 0.0801469 8.41587e-08 Force max component initial, final = 0.0766005 5.74225e-08 Final line search alpha, max atom move = 1 5.74225e-08 Iterations, force evaluations = 902 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6446 | 4.6446 | 4.6446 | 0.0 | 85.97 Neigh | 0.010633 | 0.010633 | 0.010633 | 0.0 | 0.20 Comm | 0.1298 | 0.1298 | 0.1298 | 0.0 | 2.40 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.022161 | 0.022161 | 0.022161 | 0.0 | 0.41 Other | | 0.5952 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 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 : 1229897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229897 -10.712564 -10.712564 7.8892751 -5.0607527 2.842808 25.88577 -10.712564 0 1229900 -10.712594 -10.712594 6.9122648 3.7512221 -0.9351821 17.920754 -10.712594 0 1230000 -10.712898 -10.712898 0.085715288 0.37265656 -0.10938863 -0.0061220674 -10.712898 0 1230100 -10.7129 -10.7129 0.0082017225 0.048889493 0.019503185 -0.04378751 -10.7129 0 1230200 -10.7129 -10.7129 0.010827186 0.022600024 -0.0082449013 0.018126435 -10.7129 0 1230300 -10.7129 -10.7129 0.019698405 -0.00024247357 0.018750101 0.040587587 -10.7129 0 1230400 -10.7129 -10.7129 0.0011550826 0.0013895826 0.0042685926 -0.0021929274 -10.7129 0 1230460 -10.7129 -10.7129 0.00075925832 0.0024192451 -0.00028032835 0.00013885816 -10.7129 0 Loop time of 3.36751 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7125642366 -10.7128999075 -10.7128999075 Force two-norm initial, final = 0.0713852 6.45184e-06 Force max component initial, final = 0.0681093 6.36823e-06 Final line search alpha, max atom move = 1 6.36823e-06 Iterations, force evaluations = 563 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0601 | 3.0601 | 3.0601 | 0.0 | 90.87 Neigh | 0.02785 | 0.02785 | 0.02785 | 0.0 | 0.83 Comm | 0.081263 | 0.081263 | 0.081263 | 0.0 | 2.41 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.03 Other | | 0.1971 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 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 : 1230460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230460 -10.708218 -10.708218 7.0011022 -3.9894433 2.4674489 22.525301 -10.708218 0 1230500 -10.708456 -10.708456 0.75650324 0.8958926 1.7104802 -0.33686306 -10.708456 0 1230600 -10.708466 -10.708466 -0.018300171 -0.0050604645 -0.028617094 -0.021222955 -10.708466 0 1230700 -10.708466 -10.708466 0.0051214527 -0.0021173163 0.0082862203 0.0091954542 -10.708466 0 1230800 -10.708466 -10.708466 -8.1325784e-05 0.0040389182 -0.0042849281 2.0325497e-06 -10.708466 0 1230891 -10.708466 -10.708466 -5.5939072e-05 3.5437218e-05 -4.8890699e-05 -0.00015436374 -10.708466 0 Loop time of 2.56076 on 1 procs for 431 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7082178215 -10.708466218 -10.708466218 Force two-norm initial, final = 0.061897 4.78399e-07 Force max component initial, final = 0.059288 4.06286e-07 Final line search alpha, max atom move = 1 4.06286e-07 Iterations, force evaluations = 431 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.282 | 2.282 | 2.282 | 0.0 | 89.11 Neigh | 0.0063336 | 0.0063336 | 0.0063336 | 0.0 | 0.25 Comm | 0.051951 | 0.051951 | 0.051951 | 0.0 | 2.03 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.03 Other | | 0.2195 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 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 : 1230891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230891 -10.704767 -10.704767 5.6986376 -3.3495479 1.8070966 18.638364 -10.704767 0 1230900 -10.704895 -10.704895 -0.74436155 -7.8920798 -0.65974276 6.3187379 -10.704895 0 1231000 -10.704933 -10.704933 0.022878835 -0.060351008 0.039699426 0.089288088 -10.704933 0 1231100 -10.704933 -10.704933 -0.0057869007 0.015203824 -0.016877241 -0.015687285 -10.704933 0 1231200 -10.704933 -10.704933 -0.0019184387 -0.0099618361 0.0076789943 -0.0034724744 -10.704933 0 1231300 -10.704933 -10.704933 0.00027075741 0.00015762877 0.00015298553 0.00050165792 -10.704933 0 1231400 -10.704933 -10.704933 1.4918374e-06 3.3369175e-06 3.3338286e-06 -2.1952338e-06 -10.704933 0 1231419 -10.704933 -10.704933 -7.2938178e-05 -0.00010872428 -0.00010500008 -5.0901808e-06 -10.704933 0 Loop time of 3.13759 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7047672266 -10.7049334271 -10.7049334271 Force two-norm initial, final = 0.051121 3.98505e-07 Force max component initial, final = 0.0490724 2.86348e-07 Final line search alpha, max atom move = 1 2.86348e-07 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8327 | 2.8327 | 2.8327 | 0.0 | 90.28 Neigh | 0.026676 | 0.026676 | 0.026676 | 0.0 | 0.85 Comm | 0.039021 | 0.039021 | 0.039021 | 0.0 | 1.24 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.03 Other | | 0.238 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 1231419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231419 -10.702267 -10.702267 4.3674222 -2.1012986 1.3557414 13.847824 -10.702267 0 1231500 -10.702358 -10.702358 0.35786398 0.40279191 0.89231177 -0.22151174 -10.702358 0 1231600 -10.70236 -10.70236 -0.077876605 -0.19260199 0.030678581 -0.071706409 -10.70236 0 1231700 -10.702361 -10.702361 0.04210534 0.013817847 0.091910031 0.020588143 -10.702361 0 1231800 -10.702361 -10.702361 0.02081549 0.01490358 0.021873021 0.025669871 -10.702361 0 1231900 -10.702361 -10.702361 -0.001090819 -0.0021523608 -0.00084824672 -0.00027184948 -10.702361 0 1232000 -10.702361 -10.702361 0.0013584479 0.0012371092 0.0027753356 6.2899001e-05 -10.702361 0 1232100 -10.702361 -10.702361 -0.0004487211 -0.0011494657 -0.00048419126 0.00028749364 -10.702361 0 1232126 -10.702361 -10.702361 -2.5132815e-07 -1.2896976e-06 3.0576375e-07 2.299494e-07 -10.702361 0 Loop time of 4.19222 on 1 procs for 707 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7022671446 -10.7023611182 -10.7023611182 Force two-norm initial, final = 0.0378242 1.53812e-07 Force max component initial, final = 0.0364691 3.64701e-08 Final line search alpha, max atom move = 0.5 1.82351e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5004 | 3.5004 | 3.5004 | 0.0 | 83.50 Neigh | 0.020457 | 0.020457 | 0.020457 | 0.0 | 0.49 Comm | 0.18772 | 0.18772 | 0.18772 | 0.0 | 4.48 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.021791 | 0.021791 | 0.021791 | 0.0 | 0.52 Other | | 0.4617 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 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 : 1232126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232126 -10.700711 -10.700711 2.4056485 -1.5796805 0.43133775 8.3652883 -10.700711 0 1232200 -10.700746 -10.700746 0.014430919 -0.062400482 0.032814903 0.072878336 -10.700746 0 1232300 -10.700746 -10.700746 -0.18634547 -0.13842329 -0.26523107 -0.15538205 -10.700746 0 1232400 -10.700746 -10.700746 -0.0051183092 0.038347195 -0.022069561 -0.031632561 -10.700746 0 1232500 -10.700747 -10.700747 0.029832312 0.034885658 0.19782769 -0.14321641 -10.700747 0 1232600 -10.700747 -10.700747 0.0026304502 -0.0053953417 0.027278738 -0.013992046 -10.700747 0 1232694 -10.700747 -10.700747 -0.00045230341 -0.00010159458 -0.00089992844 -0.00035538722 -10.700747 0 Loop time of 3.36423 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7007105812 -10.7007465545 -10.7007465545 Force two-norm initial, final = 0.02294 2.57132e-06 Force max component initial, final = 0.0220351 2.37077e-06 Final line search alpha, max atom move = 1 2.37077e-06 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9254 | 2.9254 | 2.9254 | 0.0 | 86.96 Neigh | 0.039835 | 0.039835 | 0.039835 | 0.0 | 1.18 Comm | 0.10145 | 0.10145 | 0.10145 | 0.0 | 3.02 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.03 Other | | 0.2963 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232694 -10.700064 -10.700064 1.0879878 -0.62093994 0.335143 3.5497604 -10.700064 0 1232700 -10.700069 -10.700069 0.28347637 0.58027478 0.67878402 -0.40862968 -10.700069 0 1232800 -10.700071 -10.700071 0.060898718 0.12507611 -0.025765479 0.083385522 -10.700071 0 1232900 -10.700071 -10.700071 0.012285491 -0.0092121521 0.025875487 0.02019314 -10.700071 0 1233000 -10.700071 -10.700071 0.0040068775 0.0066680652 0.0030062583 0.0023463091 -10.700071 0 1233100 -10.700071 -10.700071 0.00012650526 0.00016889681 0.00023673321 -2.6114255e-05 -10.700071 0 1233200 -10.700071 -10.700071 -9.4611718e-05 -7.6527402e-05 -3.5645251e-05 -0.0001716625 -10.700071 0 1233300 -10.700071 -10.700071 6.2309535e-08 1.5378524e-07 -7.2838481e-07 7.6152817e-07 -10.700071 0 1233400 -10.700071 -10.700071 -7.3220497e-09 -8.0975441e-09 -7.5201051e-09 -6.3484998e-09 -10.700071 0 1233476 -10.700071 -10.700071 2.496883e-10 1.6346908e-10 3.7128756e-10 2.1430826e-10 -10.700071 0 Loop time of 4.59188 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7000635632 -10.7000709489 -10.7000709489 Force two-norm initial, final = 0.00976643 1.49942e-12 Force max component initial, final = 0.00935154 9.78171e-13 Final line search alpha, max atom move = 1 9.78171e-13 Iterations, force evaluations = 782 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8479 | 3.8479 | 3.8479 | 0.0 | 83.80 Neigh | 0.0020821 | 0.0020821 | 0.0020821 | 0.0 | 0.05 Comm | 0.14101 | 0.14101 | 0.14101 | 0.0 | 3.07 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0015161 | 0.0015161 | 0.0015161 | 0.0 | 0.03 Other | | 0.5991 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233476 -10.700335 -10.700335 -0.61918833 0.045796701 -0.19727518 -1.7060865 -10.700335 0 1233500 -10.700337 -10.700337 -0.10156057 -0.14894407 -0.25746639 0.10172875 -10.700337 0 1233600 -10.700337 -10.700337 -0.017558675 -0.009432451 -0.037806535 -0.0054370385 -10.700337 0 1233700 -10.700337 -10.700337 -0.0059089688 -0.01734343 0.0080039624 -0.0083874384 -10.700337 0 1233800 -10.700337 -10.700337 -0.011981015 -0.0020117065 -0.023987783 -0.009943556 -10.700337 0 1233900 -10.700337 -10.700337 0.00048513804 0.00053324125 0.00035577735 0.00056639552 -10.700337 0 1234000 -10.700337 -10.700337 2.0656258e-05 1.2886538e-05 7.6740164e-05 -2.7657929e-05 -10.700337 0 1234039 -10.700337 -10.700337 -2.7801652e-06 -1.9242898e-06 -4.558215e-06 -1.8579907e-06 -10.700337 0 Loop time of 3.31859 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7003348407 -10.7003372662 -10.7003372662 Force two-norm initial, final = 0.00465861 1.48507e-08 Force max component initial, final = 0.00449478 1.20085e-08 Final line search alpha, max atom move = 1 1.20085e-08 Iterations, force evaluations = 563 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9665 | 2.9665 | 2.9665 | 0.0 | 89.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11722 | 0.11722 | 0.11722 | 0.0 | 3.53 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.03 Other | | 0.2336 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234039 -10.701534 -10.701534 -2.0023531 0.89937463 -0.46393671 -6.4424972 -10.701534 0 1234100 -10.701555 -10.701555 0.042113874 0.0040036108 0.017160657 0.10517735 -10.701555 0 1234200 -10.701555 -10.701555 0.068197187 0.040477589 0.042446347 0.12166762 -10.701555 0 1234300 -10.701555 -10.701555 0.0014467964 0.0014636584 0.0021764657 0.00070026498 -10.701555 0 1234400 -10.701555 -10.701555 0.0022273682 0.0030333714 0.00092743681 0.0027212964 -10.701555 0 1234500 -10.701555 -10.701555 0.00014259061 -0.0010657223 0.0012627167 0.00023077751 -10.701555 0 1234600 -10.701555 -10.701555 1.5478154e-05 1.3397436e-05 -1.0124784e-05 4.316181e-05 -10.701555 0 1234700 -10.701555 -10.701555 2.7542747e-05 1.6143362e-05 4.031161e-05 2.617327e-05 -10.701555 0 1234723 -10.701555 -10.701555 1.2467584e-06 8.6599395e-06 -3.3470692e-06 -1.5725951e-06 -10.701555 0 Loop time of 4.03083 on 1 procs for 684 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.701534407 -10.7015550622 -10.7015550622 Force two-norm initial, final = 0.0175143 2.75369e-08 Force max component initial, final = 0.0169726 2.2812e-08 Final line search alpha, max atom move = 1 2.2812e-08 Iterations, force evaluations = 684 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4795 | 3.4795 | 3.4795 | 0.0 | 86.32 Neigh | 0.0020652 | 0.0020652 | 0.0020652 | 0.0 | 0.05 Comm | 0.10131 | 0.10131 | 0.10131 | 0.0 | 2.51 Output | 0.020645 | 0.020645 | 0.020645 | 0.0 | 0.51 Modify | 0.021728 | 0.021728 | 0.021728 | 0.0 | 0.54 Other | | 0.4055 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1234723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234723 -10.703668 -10.703668 -3.2425695 1.8316372 -0.86922552 -10.69012 -10.703668 0 1234800 -10.703728 -10.703728 0.4554354 0.4156279 0.55326188 0.39741642 -10.703728 0 1234900 -10.703729 -10.703729 -0.089715765 -0.020890047 -0.051324551 -0.1969327 -10.703729 0 1235000 -10.703729 -10.703729 0.011568328 -0.0079864423 -0.013102463 0.055793888 -10.703729 0 1235100 -10.703729 -10.703729 0.0042886568 0.025846827 -0.01032919 -0.0026516669 -10.703729 0 1235200 -10.703729 -10.703729 -0.0055309768 -0.0077443863 -0.0051603983 -0.0036881458 -10.703729 0 1235290 -10.703729 -10.703729 -0.00026542372 -0.00042299902 0.00030067431 -0.00067394644 -10.703729 0 Loop time of 3.34409 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7036683952 -10.7037287344 -10.7037287344 Force two-norm initial, final = 0.0292573 2.2664e-06 Force max component initial, final = 0.0281602 1.77534e-06 Final line search alpha, max atom move = 1 1.77534e-06 Iterations, force evaluations = 567 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7872 | 2.7872 | 2.7872 | 0.0 | 83.35 Neigh | 0.045061 | 0.045061 | 0.045061 | 0.0 | 1.35 Comm | 0.11754 | 0.11754 | 0.11754 | 0.0 | 3.51 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.041846 | 0.041846 | 0.041846 | 0.0 | 1.25 Other | | 0.3523 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1235290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235290 -10.706722 -10.706722 -4.6005276 2.7217724 -1.4730901 -15.050265 -10.706722 0 1235300 -10.706816 -10.706816 -6.4731295 -7.391586 -7.0861164 -4.9416862 -10.706816 0 1235400 -10.706842 -10.706842 0.025519742 0.045136276 0.030344868 0.0010780813 -10.706842 0 1235500 -10.706842 -10.706842 -0.068462684 -0.080773319 -0.069614047 -0.055000686 -10.706842 0 1235600 -10.706842 -10.706842 0.014347663 0.015362687 0.01300639 0.014673911 -10.706842 0 1235700 -10.706842 -10.706842 0.00027749157 0.00098957419 0.00078128293 -0.0009383824 -10.706842 0 1235800 -10.706842 -10.706842 0.00012064756 3.277241e-05 0.00025267866 7.6491617e-05 -10.706842 0 1235900 -10.706842 -10.706842 0.00010776624 3.8800035e-05 5.4011895e-05 0.0002304868 -10.706842 0 1235994 -10.706842 -10.706842 -1.2688968e-06 3.2188863e-07 5.6585355e-07 -4.6944327e-06 -10.706842 0 Loop time of 4.20051 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7067216861 -10.7068424128 -10.7068424128 Force two-norm initial, final = 0.0413077 2.8149e-08 Force max component initial, final = 0.0396395 1.23644e-08 Final line search alpha, max atom move = 0.5 6.1822e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5593 | 3.5593 | 3.5593 | 0.0 | 84.73 Neigh | 0.030798 | 0.030798 | 0.030798 | 0.0 | 0.73 Comm | 0.18038 | 0.18038 | 0.18038 | 0.0 | 4.29 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0014043 | 0.0014043 | 0.0014043 | 0.0 | 0.03 Other | | 0.4284 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1235994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235994 -10.710679 -10.710679 -5.8604519 3.3757822 -1.9001643 -19.056973 -10.710679 0 1236000 -10.71081 -10.71081 -1.9980333 -1.6390394 -0.93634711 -3.4187135 -10.71081 0 1236100 -10.710875 -10.710875 -0.0049762137 -0.0039302493 0.020630485 -0.031628877 -10.710875 0 1236200 -10.710875 -10.710875 -0.034670452 0.083061562 0.011797779 -0.1988707 -10.710875 0 1236300 -10.710875 -10.710875 -0.0067471725 -0.014923291 -0.030665904 0.025347677 -10.710875 0 1236400 -10.710875 -10.710875 0.034707044 -0.00085644962 0.090488642 0.014488939 -10.710875 0 1236500 -10.710875 -10.710875 -0.0024066746 -0.0025193823 -0.0032618895 -0.001438752 -10.710875 0 1236600 -10.710875 -10.710875 0.00073247362 0.0011899758 0.00039338825 0.00061405678 -10.710875 0 1236700 -10.710875 -10.710875 4.3659303e-09 1.0590222e-07 1.5525792e-07 -2.4806235e-07 -10.710875 0 Loop time of 4.17268 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7106788497 -10.710875432 -10.710875432 Force two-norm initial, final = 0.0522832 1.7114e-08 Force max component initial, final = 0.0501811 4.30931e-09 Final line search alpha, max atom move = 0.5 2.15466e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4373 | 3.4373 | 3.4373 | 0.0 | 82.38 Neigh | 0.064219 | 0.064219 | 0.064219 | 0.0 | 1.54 Comm | 0.20047 | 0.20047 | 0.20047 | 0.0 | 4.80 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 0.03 Other | | 0.4691 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236700 -10.715477 -10.715477 -7.1543304 3.6047134 -2.4498376 -22.617867 -10.715477 0 1236800 -10.715753 -10.715753 0.13087378 0.72754482 0.17079901 -0.5057225 -10.715753 0 1236900 -10.715758 -10.715758 -0.091786793 -0.5154986 0.11180208 0.12833614 -10.715758 0 1237000 -10.715758 -10.715758 -0.0068781414 -0.0006357111 -0.0043594614 -0.015639252 -10.715758 0 1237100 -10.715758 -10.715758 0.00020702965 -0.00019341139 -1.1102321e-05 0.00082560265 -10.715758 0 1237200 -10.715758 -10.715758 2.8279047e-05 2.1264987e-05 4.3559043e-05 2.001311e-05 -10.715758 0 1237262 -10.715758 -10.715758 1.0503387e-05 4.0233781e-06 -3.2284834e-05 5.9771616e-05 -10.715758 0 Loop time of 3.34871 on 1 procs for 562 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7154774448 -10.7157580807 -10.7157580807 Force two-norm initial, final = 0.0619344 1.8124e-07 Force max component initial, final = 0.0595407 1.57351e-07 Final line search alpha, max atom move = 1 1.57351e-07 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8596 | 2.8596 | 2.8596 | 0.0 | 85.39 Neigh | 0.02969 | 0.02969 | 0.02969 | 0.0 | 0.89 Comm | 0.11408 | 0.11408 | 0.11408 | 0.0 | 3.41 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.02147 | 0.02147 | 0.02147 | 0.0 | 0.64 Other | | 0.3237 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1237262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237262 -10.72098 -10.72098 -7.8726999 4.2487352 -2.7026034 -25.164232 -10.72098 0 1237300 -10.721315 -10.721315 -0.65259721 -0.28546362 -1.225851 -0.44647701 -10.721315 0 1237400 -10.721332 -10.721332 0.024875687 0.075059557 0.053036701 -0.053469196 -10.721332 0 1237500 -10.721332 -10.721332 0.018745474 0.010803418 0.0066211801 0.038811825 -10.721332 0 1237600 -10.721332 -10.721332 0.0077101483 0.011449937 0.022463106 -0.010782598 -10.721332 0 1237700 -10.721332 -10.721332 0.032038591 0.018837767 0.023629944 0.053648063 -10.721332 0 1237800 -10.721332 -10.721332 0.0049883021 0.0052099549 0.0049781342 0.0047768171 -10.721332 0 1237900 -10.721332 -10.721332 0.0047688579 0.0062380782 0.0057897786 0.0022787168 -10.721332 0 1237972 -10.721332 -10.721332 -2.478933e-07 -1.1048143e-06 2.1374598e-07 1.4738839e-07 -10.721332 0 Loop time of 4.21789 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7209796687 -10.7213320729 -10.7213320729 Force two-norm initial, final = 0.0690037 1.78949e-07 Force max component initial, final = 0.0662215 4.67495e-08 Final line search alpha, max atom move = 0.5 2.33748e-08 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6108 | 3.6108 | 3.6108 | 0.0 | 85.61 Neigh | 0.029658 | 0.029658 | 0.029658 | 0.0 | 0.70 Comm | 0.16755 | 0.16755 | 0.16755 | 0.0 | 3.97 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 0.03 Other | | 0.4083 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1237972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237972 -10.72693 -10.72693 -8.0860243 5.0306923 -2.9405557 -26.348209 -10.72693 0 1238000 -10.727289 -10.727289 -0.61084237 -0.21276457 -0.62611109 -0.99365145 -10.727289 0 1238100 -10.727321 -10.727321 0.037058878 0.057380024 0.095274118 -0.041477508 -10.727321 0 1238200 -10.727321 -10.727321 -0.040185839 -0.042544516 -0.057136225 -0.020876775 -10.727321 0 1238300 -10.727322 -10.727322 0.035557327 0.010722103 0.017174175 0.078775704 -10.727322 0 1238400 -10.727322 -10.727322 -0.0010655406 -0.0027211955 -0.0015251325 0.0010497062 -10.727322 0 1238500 -10.727322 -10.727322 -0.00073274094 -0.00056431965 -5.297191e-05 -0.0015809313 -10.727322 0 1238600 -10.727322 -10.727322 0.00080836918 0.00095393504 0.0013707063 0.00010046622 -10.727322 0 1238653 -10.727322 -10.727322 0.00041392563 0.00089555809 0.0010917393 -0.00074552054 -10.727322 0 Loop time of 4.07507 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7269299383 -10.7273215287 -10.7273215287 Force two-norm initial, final = 0.0725511 4.30122e-06 Force max component initial, final = 0.0693119 2.87113e-06 Final line search alpha, max atom move = 1 2.87113e-06 Iterations, force evaluations = 681 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3996 | 3.3996 | 3.3996 | 0.0 | 83.42 Neigh | 0.052139 | 0.052139 | 0.052139 | 0.0 | 1.28 Comm | 0.18349 | 0.18349 | 0.18349 | 0.0 | 4.50 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.03 Other | | 0.4383 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1238653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238653 -10.732901 -10.732901 -8.1082046 4.5128001 -3.0288542 -25.80856 -10.732901 0 1238700 -10.733257 -10.733257 -1.4135069 -2.7921219 -2.5896023 1.1412034 -10.733257 0 1238800 -10.733279 -10.733279 0.028228555 0.18400972 0.16526586 -0.26458991 -10.733279 0 1238900 -10.73328 -10.73328 0.031475569 -0.14505416 0.14037234 0.099108537 -10.73328 0 1239000 -10.73328 -10.73328 -0.024771615 -0.17203278 -0.070804449 0.16852239 -10.73328 0 1239100 -10.733281 -10.733281 0.0019361145 0.010060438 0.008373815 -0.01262591 -10.733281 0 1239200 -10.733281 -10.733281 0.00036010026 0.00011376843 6.5873274e-05 0.00090065908 -10.733281 0 1239300 -10.733281 -10.733281 -0.00014273463 -0.00012782259 -0.00012501642 -0.00017536487 -10.733281 0 1239301 -10.733281 -10.733281 -4.5668175e-05 -0.00022015536 -0.00031804002 0.00040119085 -10.733281 0 Loop time of 3.95593 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7329012361 -10.7332807652 -10.7332807652 Force two-norm initial, final = 0.070927 1.47014e-06 Force max component initial, final = 0.0678675 1.05507e-06 Final line search alpha, max atom move = 1 1.05507e-06 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2689 | 3.2689 | 3.2689 | 0.0 | 82.63 Neigh | 0.11978 | 0.11978 | 0.11978 | 0.0 | 3.03 Comm | 0.081456 | 0.081456 | 0.081456 | 0.0 | 2.06 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.03 Other | | 0.4843 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1239301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239301 -10.738256 -10.738256 -7.0981749 4.1582839 -2.8611417 -22.591667 -10.738256 0 1239400 -10.738543 -10.738543 -0.12605765 -0.30822371 -0.33091737 0.26096812 -10.738543 0 1239500 -10.738548 -10.738548 -0.086196402 -0.39012221 -0.42274041 0.55427341 -10.738548 0 1239600 -10.738549 -10.738549 0.0063522523 0.11031199 -0.22701297 0.13575773 -10.738549 0 1239700 -10.738549 -10.738549 0.020411126 0.018143817 0.020191611 0.02289795 -10.738549 0 1239800 -10.738549 -10.738549 -0.014947685 -0.027548082 -0.018468379 0.0011734061 -10.738549 0 1239900 -10.738549 -10.738549 -0.00093682204 0.0036958788 0.0042065018 -0.010712847 -10.738549 0 1240000 -10.738549 -10.738549 0.0060228564 0.0058548832 0.0014874542 0.010726232 -10.738549 0 1240100 -10.738549 -10.738549 -0.00010573535 -0.0002871034 2.195892e-05 -5.2061573e-05 -10.738549 0 1240200 -10.738549 -10.738549 -2.2421002e-05 -5.3184196e-05 1.9839846e-05 -3.3918655e-05 -10.738549 0 1240300 -10.738549 -10.738549 -3.3274797e-07 -9.4607134e-07 8.7503739e-08 -1.3967631e-07 -10.738549 0 1240400 -10.738549 -10.738549 -6.2915276e-09 -6.0569556e-09 -1.206335e-08 -7.542772e-10 -10.738549 0 1240498 -10.738549 -10.738549 -6.3825e-11 -6.5447261e-11 -1.3362769e-10 7.5999486e-12 -10.738549 0 Loop time of 7.12669 on 1 procs for 1197 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7382558667 -10.7385489569 -10.7385489569 Force two-norm initial, final = 0.0622586 5.14964e-13 Force max component initial, final = 0.0593873 3.51199e-13 Final line search alpha, max atom move = 1 3.51199e-13 Iterations, force evaluations = 1197 2391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.923 | 5.923 | 5.923 | 0.0 | 83.11 Neigh | 0.029834 | 0.029834 | 0.029834 | 0.0 | 0.42 Comm | 0.23434 | 0.23434 | 0.23434 | 0.0 | 3.29 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.01 Modify | 0.0023186 | 0.0023186 | 0.0023186 | 0.0 | 0.03 Other | | 0.9368 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 1240498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240498 -10.742195 -10.742195 -5.1146943 3.3256632 -2.3636568 -16.306089 -10.742195 0 1240500 -10.742203 -10.742203 -1.7336658 -2.5308443 -2.371212 -0.29894106 -10.742203 0 1240600 -10.742349 -10.742349 -0.10125454 -0.14731284 0.14817874 -0.30462952 -10.742349 0 1240700 -10.742349 -10.742349 -0.031214371 -0.12659113 0.149531 -0.11658298 -10.742349 0 1240800 -10.74235 -10.74235 0.015971799 0.14632471 -0.05950146 -0.038907849 -10.74235 0 1240900 -10.74235 -10.74235 0.0051201681 0.0082588585 0.0049038043 0.0021978414 -10.74235 0 1241000 -10.74235 -10.74235 -0.016048436 -0.018101646 -0.016664485 -0.013379178 -10.74235 0 1241100 -10.74235 -10.74235 0.0044513294 0.0034436272 0.0059855414 0.0039248196 -10.74235 0 1241133 -10.74235 -10.74235 1.6863565e-05 0.00056029896 0.00040467492 -0.00091438318 -10.74235 0 Loop time of 3.76681 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7421949626 -10.7423496143 -10.7423496143 Force two-norm initial, final = 0.0452192 3.23343e-06 Force max component initial, final = 0.0428516 2.40312e-06 Final line search alpha, max atom move = 1 2.40312e-06 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8914 | 2.8914 | 2.8914 | 0.0 | 76.76 Neigh | 0.042903 | 0.042903 | 0.042903 | 0.0 | 1.14 Comm | 0.13636 | 0.13636 | 0.13636 | 0.0 | 3.62 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.03 Other | | 0.6947 | | | 18.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1241133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241133 -10.743935 -10.743935 -2.1854471 2.005735 -1.5187453 -7.043331 -10.743935 0 1241200 -10.743968 -10.743968 -0.038329215 -0.058618041 -0.0052977567 -0.051071847 -10.743968 0 1241300 -10.743968 -10.743968 -0.054621414 -0.034039147 -0.12340188 -0.0064232204 -10.743968 0 1241400 -10.743968 -10.743968 -0.0015263415 -0.0020276242 -0.0026874679 0.00013606752 -10.743968 0 1241484 -10.743968 -10.743968 -0.00018910099 -0.00018978388 -0.00017797931 -0.00019953977 -10.743968 0 Loop time of 2.09821 on 1 procs for 351 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7439351817 -10.7439684203 -10.7439684203 Force two-norm initial, final = 0.0201691 1.14595e-06 Force max component initial, final = 0.0185058 5.24292e-07 Final line search alpha, max atom move = 1 5.24292e-07 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.726 | 1.726 | 1.726 | 0.0 | 82.26 Neigh | 0.024418 | 0.024418 | 0.024418 | 0.0 | 1.16 Comm | 0.10623 | 0.10623 | 0.10623 | 0.0 | 5.06 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.04 Other | | 0.2407 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1241484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241484 -10.743014 -10.743014 1.3467676 0.32949475 -0.42315646 4.1339646 -10.743014 0 1241500 -10.743026 -10.743026 0.0054094962 0.033557995 0.038612225 -0.055941732 -10.743026 0 1241600 -10.743028 -10.743028 -0.13469861 0.059350575 -0.17968778 -0.28375864 -10.743028 0 1241700 -10.743028 -10.743028 0.10226546 0.11206973 0.075940222 0.11878644 -10.743028 0 1241800 -10.743028 -10.743028 -0.010864964 -0.013670949 -0.01446269 -0.0044612543 -10.743028 0 1241900 -10.743028 -10.743028 0.00076041638 0.00030161762 0.0003618811 0.0016177504 -10.743028 0 1242000 -10.743028 -10.743028 0.00035249112 0.00036482577 0.00032655563 0.00036609195 -10.743028 0 1242013 -10.743028 -10.743028 0.00022966646 8.7658963e-05 0.00028919886 0.00031214156 -10.743028 0 Loop time of 3.15512 on 1 procs for 529 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7430136177 -10.7430282146 -10.7430282146 Force two-norm initial, final = 0.0113786 1.14889e-06 Force max component initial, final = 0.0108607 8.20044e-07 Final line search alpha, max atom move = 1 8.20044e-07 Iterations, force evaluations = 529 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6556 | 2.6556 | 2.6556 | 0.0 | 84.17 Neigh | 0.024516 | 0.024516 | 0.024516 | 0.0 | 0.78 Comm | 0.14918 | 0.14918 | 0.14918 | 0.0 | 4.73 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.03 Other | | 0.3246 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1242013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242013 -10.739549 -10.739549 4.6468753 -1.480852 0.50408501 14.917393 -10.739549 0 1242100 -10.739668 -10.739668 -0.31246774 -0.5174427 -0.39182687 -0.028133658 -10.739668 0 1242200 -10.73967 -10.73967 0.22483294 0.38308349 0.075848254 0.21556709 -10.73967 0 1242300 -10.739671 -10.739671 0.18386697 0.37811962 0.12593443 0.04754686 -10.739671 0 1242400 -10.739671 -10.739671 -0.036789278 -0.048187814 -0.055535736 -0.0066442833 -10.739671 0 1242500 -10.739671 -10.739671 0.010544922 0.0026595532 0.0046848635 0.024290348 -10.739671 0 1242600 -10.739671 -10.739671 0.0016882697 0.004527721 0.003869724 -0.003332636 -10.739671 0 1242700 -10.739671 -10.739671 -0.0019728117 -0.0018830526 -0.0016186941 -0.0024166883 -10.739671 0 1242800 -10.739671 -10.739671 -0.0014583022 0.00018952307 -0.0030968182 -0.0014676115 -10.739671 0 1242886 -10.739671 -10.739671 -0.00011783199 -2.9744214e-05 -0.00021055415 -0.00011319761 -10.739671 0 Loop time of 5.15212 on 1 procs for 873 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7395493534 -10.7396709101 -10.7396709101 Force two-norm initial, final = 0.0404412 7.83486e-07 Force max component initial, final = 0.0391929 5.53273e-07 Final line search alpha, max atom move = 1 5.53273e-07 Iterations, force evaluations = 873 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4224 | 4.4224 | 4.4224 | 0.0 | 85.84 Neigh | 0.0031028 | 0.0031028 | 0.0031028 | 0.0 | 0.06 Comm | 0.14862 | 0.14862 | 0.14862 | 0.0 | 2.88 Output | 0.020567 | 0.020567 | 0.020567 | 0.0 | 0.40 Modify | 0.022088 | 0.022088 | 0.022088 | 0.0 | 0.43 Other | | 0.5354 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1242886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242886 -10.73419 -10.73419 7.4806828 -2.996264 1.4398904 23.998422 -10.73419 0 1242900 -10.734441 -10.734441 -8.3450752 -12.606389 -2.0762704 -10.352567 -10.734441 0 1243000 -10.734487 -10.734487 -0.23788009 0.2291532 -0.75886426 -0.1839292 -10.734487 0 1243100 -10.734488 -10.734488 -0.0070897726 0.0038683472 -0.025744399 0.00060673376 -10.734488 0 1243200 -10.734488 -10.734488 -0.021576733 0.021907597 -0.039356888 -0.047280908 -10.734488 0 1243300 -10.734488 -10.734488 -0.00030942127 -0.00052050227 -8.518695e-05 -0.00032257459 -10.734488 0 1243393 -10.734488 -10.734488 0.0010135047 0.0013590788 0.00075805122 0.00092338419 -10.734488 0 Loop time of 3.05918 on 1 procs for 507 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7341901922 -10.7344877867 -10.7344877867 Force two-norm initial, final = 0.0652448 4.76537e-06 Force max component initial, final = 0.0630626 3.57291e-06 Final line search alpha, max atom move = 1 3.57291e-06 Iterations, force evaluations = 507 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6656 | 2.6656 | 2.6656 | 0.0 | 87.13 Neigh | 0.091839 | 0.091839 | 0.091839 | 0.0 | 3.00 Comm | 0.059398 | 0.059398 | 0.059398 | 0.0 | 1.94 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.03 Other | | 0.2412 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1243393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243393 -10.727823 -10.727823 9.2586484 -4.0381513 2.0449835 29.769113 -10.727823 0 1243400 -10.728122 -10.728122 1.7112649 1.4618388 1.4014185 2.2705375 -10.728122 0 1243500 -10.728248 -10.728248 0.54141083 0.6342428 0.99814643 -0.0081567318 -10.728248 0 1243600 -10.728258 -10.728258 -0.37739157 -0.17019586 -0.3415398 -0.62043904 -10.728258 0 1243700 -10.72826 -10.72826 -0.078124829 -0.11419189 0.10350177 -0.22368436 -10.72826 0 1243800 -10.728262 -10.728262 -0.0065874179 -0.0327886 0.013036583 -1.0236241e-05 -10.728262 0 1243900 -10.728262 -10.728262 -0.0094943711 -0.0042498462 0.018057906 -0.042291173 -10.728262 0 1244000 -10.728262 -10.728262 0.061250052 0.092395431 0.080463022 0.010891702 -10.728262 0 1244100 -10.728262 -10.728262 -0.030790905 -0.19184583 0.095391587 0.0040815252 -10.728262 0 1244200 -10.728262 -10.728262 0.012314548 0.0091490372 0.010753758 0.017040847 -10.728262 0 1244300 -10.728262 -10.728262 -0.00010834536 0.00030888746 0.00072737788 -0.0013613014 -10.728262 0 1244351 -10.728262 -10.728262 9.4402974e-06 3.5024165e-05 3.1398452e-05 -3.8101725e-05 -10.728262 0 Loop time of 5.73133 on 1 procs for 958 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7278229206 -10.7282620448 -10.7282620448 Force two-norm initial, final = 0.0810513 2.17429e-07 Force max component initial, final = 0.0782491 1.00143e-07 Final line search alpha, max atom move = 1 1.00143e-07 Iterations, force evaluations = 958 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4857 | 4.4857 | 4.4857 | 0.0 | 78.27 Neigh | 0.093998 | 0.093998 | 0.093998 | 0.0 | 1.64 Comm | 0.28279 | 0.28279 | 0.28279 | 0.0 | 4.93 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.01 Modify | 0.0018444 | 0.0018444 | 0.0018444 | 0.0 | 0.03 Other | | 0.8666 | | | 15.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1244351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244351 -10.721219 -10.721219 10.059721 -4.7589135 2.5041449 32.433931 -10.721219 0 1244400 -10.721699 -10.721699 -0.078684599 1.0974942 -1.531035 0.197487 -10.721699 0 1244500 -10.721721 -10.721721 0.36502668 0.18214444 0.070052746 0.84288285 -10.721721 0 1244600 -10.721726 -10.721726 -0.27870181 0.11060674 -0.39727766 -0.54943451 -10.721726 0 1244700 -10.721728 -10.721728 0.16977572 -0.025770658 0.56561574 -0.030517904 -10.721728 0 1244800 -10.721729 -10.721729 0.0022152115 -0.0095363032 -0.036388573 0.052570511 -10.721729 0 1244900 -10.721729 -10.721729 -9.1420492e-05 0.00078889832 -0.001656745 0.00059358522 -10.721729 0 1244913 -10.721729 -10.721729 0.00041399057 0.00016175632 -0.00015389323 0.0012341086 -10.721729 0 Loop time of 3.39063 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 = -10.7212193342 -10.7217292509 -10.7217292509 Force two-norm initial, final = 0.0884348 3.30442e-06 Force max component initial, final = 0.085284 3.24483e-06 Final line search alpha, max atom move = 1 3.24483e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8609 | 2.8609 | 2.8609 | 0.0 | 84.38 Neigh | 0.069665 | 0.069665 | 0.069665 | 0.0 | 2.05 Comm | 0.10209 | 0.10209 | 0.10209 | 0.0 | 3.01 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.03 Other | | 0.3566 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 24 Dangerous builds = 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 : 1244913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244913 -10.725115 -10.725115 -5.0623584 -0.90830258 1.6836621 -15.962435 -10.725115 0 1245000 -10.725252 -10.725252 0.35165547 -0.20396413 1.0453734 0.21355713 -10.725252 0 1245100 -10.725254 -10.725254 0.010362847 0.015502277 0.0091797558 0.0064065095 -10.725254 0 1245200 -10.725254 -10.725254 -0.018779801 -0.025538744 0.017445798 -0.048246455 -10.725254 0 1245300 -10.725254 -10.725254 -0.001578015 -0.0011947724 -0.0016458093 -0.0018934633 -10.725254 0 1245400 -10.725254 -10.725254 0.00073185445 0.00051019728 0.00066471003 0.001020656 -10.725254 0 1245500 -10.725254 -10.725254 -0.00068757801 -0.00053869373 -0.00055340679 -0.0009706335 -10.725254 0 1245579 -10.725254 -10.725254 -1.1967703e-05 7.6916855e-06 -4.7460683e-06 -3.8848725e-05 -10.725254 0 Loop time of 3.96284 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7251148019 -10.725253884 -10.725253884 Force two-norm initial, final = 0.0432579 1.07493e-07 Force max component initial, final = 0.0419899 1.02197e-07 Final line search alpha, max atom move = 1 1.02197e-07 Iterations, force evaluations = 666 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3077 | 3.3077 | 3.3077 | 0.0 | 83.47 Neigh | 0.07053 | 0.07053 | 0.07053 | 0.0 | 1.78 Comm | 0.15433 | 0.15433 | 0.15433 | 0.0 | 3.89 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.03 Other | | 0.4289 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 18 Dangerous builds = 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 : 1245579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245579 -10.718718 -10.718718 9.5164319 -5.350431 3.143425 30.756302 -10.718718 0 1245600 -10.719114 -10.719114 -0.55561394 -0.69934555 -0.35970407 -0.60779221 -10.719114 0 1245700 -10.719167 -10.719167 -0.26654035 -0.28051692 -0.13934872 -0.3797554 -10.719167 0 1245800 -10.719167 -10.719167 -0.050837415 -0.035099988 -0.0082245597 -0.1091877 -10.719167 0 1245900 -10.719168 -10.719168 -0.02089126 -0.0014192356 -0.00054857184 -0.060705973 -10.719168 0 1246000 -10.719168 -10.719168 0.0010574485 -0.0060089421 0.0009963224 0.0081849651 -10.719168 0 1246100 -10.719168 -10.719168 -0.00014762489 -0.00016926451 -8.8897258e-05 -0.00018471291 -10.719168 0 1246110 -10.719168 -10.719168 -7.7093377e-05 -0.00012983537 0.00022373833 -0.00032518309 -10.719168 0 Loop time of 3.20641 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 = -10.7187183573 -10.719167554 -10.719167554 Force two-norm initial, final = 0.0843412 1.10122e-06 Force max component initial, final = 0.0808879 8.55164e-07 Final line search alpha, max atom move = 1 8.55164e-07 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8463 | 2.8463 | 2.8463 | 0.0 | 88.77 Neigh | 0.063429 | 0.063429 | 0.063429 | 0.0 | 1.98 Comm | 0.055595 | 0.055595 | 0.055595 | 0.0 | 1.73 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.03 Other | | 0.2398 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246110 -10.713193 -10.713193 8.6612492 -4.9299523 2.790734 28.122966 -10.713193 0 1246200 -10.713574 -10.713574 -0.064477053 -0.11921864 -0.78290417 0.70869166 -10.713574 0 1246300 -10.713577 -10.713577 0.063736873 0.1918698 -0.054089232 0.053430049 -10.713577 0 1246400 -10.713577 -10.713577 -0.0053115648 0.042108865 -0.088223227 0.030179668 -10.713577 0 1246500 -10.713577 -10.713577 0.0060026952 0.0026333523 0.0023985073 0.012976226 -10.713577 0 1246600 -10.713577 -10.713577 -0.00019172662 -8.4271842e-05 -7.8030188e-05 -0.00041287784 -10.713577 0 1246700 -10.713577 -10.713577 3.0450075e-05 9.2981945e-06 1.0862461e-05 7.118957e-05 -10.713577 0 1246800 -10.713577 -10.713577 -9.2871932e-07 -1.6753714e-07 -1.9942614e-07 -2.4191947e-06 -10.713577 0 1246820 -10.713577 -10.713577 4.4511682e-08 8.5739799e-08 1.3336461e-07 -8.5569364e-08 -10.713577 0 Loop time of 4.24707 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7131934795 -10.7135767351 -10.7135767351 Force two-norm initial, final = 0.0771736 8.70814e-10 Force max component initial, final = 0.0739908 3.50983e-10 Final line search alpha, max atom move = 0.5 1.75492e-10 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6099 | 3.6099 | 3.6099 | 0.0 | 85.00 Neigh | 0.029761 | 0.029761 | 0.029761 | 0.0 | 0.70 Comm | 0.17616 | 0.17616 | 0.17616 | 0.0 | 4.15 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 0.03 Other | | 0.4296 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 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 : 1246820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246820 -10.708422 -10.708422 7.6870693 -4.1908321 2.4981094 24.753931 -10.708422 0 1246900 -10.708715 -10.708715 0.00050565179 -0.22161318 0.33267615 -0.10954602 -10.708715 0 1247000 -10.708719 -10.708719 0.11860507 0.19811909 0.34052451 -0.18282839 -10.708719 0 1247100 -10.708719 -10.708719 0.021262194 -0.039353252 0.038801387 0.064338448 -10.708719 0 1247200 -10.708719 -10.708719 0.0041269614 0.0072622937 0.0037189077 0.0013996828 -10.708719 0 1247300 -10.708719 -10.708719 -0.00055598083 -0.005643596 0.0094541254 -0.0054784719 -10.708719 0 1247400 -10.708719 -10.708719 -0.001550632 -0.0019391527 0.00071588529 -0.0034286286 -10.708719 0 1247500 -10.708719 -10.708719 -0.00098958894 -0.0013932774 -0.00082324535 -0.00075224408 -10.708719 0 1247600 -10.708719 -10.708719 -5.7173981e-06 -6.4148644e-06 -3.4220031e-06 -7.3153269e-06 -10.708719 0 1247687 -10.708719 -10.708719 1.2760413e-05 1.6163781e-05 -1.0918387e-05 3.3035845e-05 -10.708719 0 Loop time of 5.16363 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7084215602 -10.7087191608 -10.7087191608 Force two-norm initial, final = 0.0678745 1.01177e-07 Force max component initial, final = 0.0651507 8.6946e-08 Final line search alpha, max atom move = 1 8.6946e-08 Iterations, force evaluations = 867 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5134 | 4.5134 | 4.5134 | 0.0 | 87.41 Neigh | 0.028798 | 0.028798 | 0.028798 | 0.0 | 0.56 Comm | 0.18164 | 0.18164 | 0.18164 | 0.0 | 3.52 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Modify | 0.0017002 | 0.0017002 | 0.0017002 | 0.0 | 0.03 Other | | 0.4378 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 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 : 1247687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247687 -10.70453 -10.70453 6.4345769 -3.4698365 2.009122 20.764445 -10.70453 0 1247700 -10.704697 -10.704697 -2.9948776 -4.8401042 -3.2556158 -0.88891274 -10.704697 0 1247800 -10.704735 -10.704735 0.14451341 0.28584132 0.30148643 -0.15378753 -10.704735 0 1247900 -10.704737 -10.704737 -0.026146751 -0.18071439 0.1058051 -0.0035309623 -10.704737 0 1248000 -10.704738 -10.704738 -0.11557788 0.024699634 -0.31353108 -0.057902192 -10.704738 0 1248100 -10.704739 -10.704739 -0.059761258 -0.11762823 -0.15647107 0.094815521 -10.704739 0 1248200 -10.704739 -10.704739 0.096118562 0.098762561 0.10517456 0.084418564 -10.704739 0 1248300 -10.704739 -10.704739 -0.012780899 0.0025979245 0.0044163146 -0.045356937 -10.704739 0 1248400 -10.704739 -10.704739 -0.011200083 -0.01375881 -0.011385386 -0.0084560527 -10.704739 0 1248500 -10.704739 -10.704739 0.00024736009 0.00010362736 0.00018702956 0.00045142336 -10.704739 0 1248600 -10.704739 -10.704739 -0.00022383253 -0.00021791659 -0.00026575829 -0.0001878227 -10.704739 0 1248700 -10.704739 -10.704739 3.0650634e-05 0.00010688378 6.961573e-05 -8.4547606e-05 -10.704739 0 1248754 -10.704739 -10.704739 -2.9094156e-09 -1.0254386e-07 1.0672196e-07 -1.2906354e-08 -10.704739 0 Loop time of 6.3201 on 1 procs for 1067 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.704530383 -10.704739406 -10.704739406 Force two-norm initial, final = 0.0568706 2.54462e-09 Force max component initial, final = 0.0546689 5.55345e-10 Final line search alpha, max atom move = 0.5 2.77673e-10 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1834 | 5.1834 | 5.1834 | 0.0 | 82.01 Neigh | 0.047111 | 0.047111 | 0.047111 | 0.0 | 0.75 Comm | 0.18842 | 0.18842 | 0.18842 | 0.0 | 2.98 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.01 Modify | 0.022481 | 0.022481 | 0.022481 | 0.0 | 0.36 Other | | 0.8783 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248754 -10.701579 -10.701579 4.7253158 -3.080788 1.4061341 15.850601 -10.701579 0 1248800 -10.701699 -10.701699 0.01190556 -0.2882726 -0.057286246 0.38127552 -10.701699 0 1248900 -10.701705 -10.701705 0.043674947 -0.025423837 -0.036517618 0.1929663 -10.701705 0 1249000 -10.701705 -10.701705 -0.13386155 -0.17452177 -0.1753324 -0.051730496 -10.701705 0 1249100 -10.701705 -10.701705 0.010528438 0.025806327 0.018319917 -0.012540929 -10.701705 0 1249200 -10.701705 -10.701705 0.00088089132 0.0077672728 -0.0049303229 -0.00019427589 -10.701705 0 1249300 -10.701705 -10.701705 3.6949693e-05 -3.0889125e-05 4.3464693e-05 9.8273512e-05 -10.701705 0 1249361 -10.701705 -10.701705 -7.3223044e-06 0.00025003716 -0.00031135999 3.9355915e-05 -10.701705 0 Loop time of 3.63262 on 1 procs for 607 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7015791697 -10.7017050683 -10.7017050683 Force two-norm initial, final = 0.0435849 1.06034e-06 Force max component initial, final = 0.0417442 8.20157e-07 Final line search alpha, max atom move = 1 8.20157e-07 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3052 | 3.3052 | 3.3052 | 0.0 | 90.99 Neigh | 0.044946 | 0.044946 | 0.044946 | 0.0 | 1.24 Comm | 0.0949 | 0.0949 | 0.0949 | 0.0 | 2.61 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.03 Other | | 0.1863 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 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 : 1249361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249361 -10.699572 -10.699572 3.5701745 -1.7035483 0.80394492 11.610127 -10.699572 0 1249400 -10.699634 -10.699634 0.044880336 -0.64790618 0.13727998 0.64526721 -10.699634 0 1249500 -10.699636 -10.699636 0.048931581 -0.017187665 0.0096178214 0.15436459 -10.699636 0 1249600 -10.699637 -10.699637 0.035097245 0.13178199 -0.0080917537 -0.018398499 -10.699637 0 1249700 -10.699637 -10.699637 0.021376344 -0.021004606 0.029837818 0.055295818 -10.699637 0 1249800 -10.699637 -10.699637 -0.01682363 -0.059876998 -0.023755727 0.033161837 -10.699637 0 1249900 -10.699637 -10.699637 -0.0066895843 -0.016857694 0.0013033771 -0.0045144357 -10.699637 0 1249962 -10.699637 -10.699637 0.00021914059 0.00017553744 0.0011920299 -0.00071014557 -10.699637 0 Loop time of 3.60295 on 1 procs for 601 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6995724069 -10.6996367249 -10.6996367249 Force two-norm initial, final = 0.0315922 4.09921e-06 Force max component initial, final = 0.0305834 3.14052e-06 Final line search alpha, max atom move = 1 3.14052e-06 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7823 | 2.7823 | 2.7823 | 0.0 | 77.22 Neigh | 0.04612 | 0.04612 | 0.04612 | 0.0 | 1.28 Comm | 0.2616 | 0.2616 | 0.2616 | 0.0 | 7.26 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.021474 | 0.021474 | 0.021474 | 0.0 | 0.60 Other | | 0.4912 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 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 : 1249962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249962 -10.698489 -10.698489 1.8314719 -1.0068404 0.52109149 5.9801646 -10.698489 0 1250000 -10.698507 -10.698507 -0.02648299 -0.0002820241 0.019726306 -0.098893251 -10.698507 0 1250100 -10.698507 -10.698507 0.0017628507 0.010680016 0.0031411792 -0.0085326432 -10.698507 0 1250200 -10.698507 -10.698507 0.016590888 0.0088136656 0.028447408 0.01251159 -10.698507 0 1250300 -10.698507 -10.698507 6.5611505e-05 -1.2775441e-06 0.0001132191 8.4892958e-05 -10.698507 0 1250317 -10.698507 -10.698507 3.4899669e-08 1.7786913e-06 -9.8630438e-07 -6.8768792e-07 -10.698507 0 Loop time of 2.10734 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6984885014 -10.6985074746 -10.6985074746 Force two-norm initial, final = 0.0163908 1.2188e-07 Force max component initial, final = 0.0157556 2.66181e-08 Final line search alpha, max atom move = 0.5 1.33091e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7986 | 1.7986 | 1.7986 | 0.0 | 85.35 Neigh | 0.0021119 | 0.0021119 | 0.0021119 | 0.0 | 0.10 Comm | 0.049008 | 0.049008 | 0.049008 | 0.0 | 2.33 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.03 Other | | 0.2568 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 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 : 1250317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250317 -10.698305 -10.698305 0.32775234 -0.19271813 0.091681289 1.0842939 -10.698305 0 1250400 -10.698306 -10.698306 0.046356192 0.031780145 0.016183695 0.091104736 -10.698306 0 1250500 -10.698306 -10.698306 0.0076205949 -0.0031852422 0.013902656 0.012144371 -10.698306 0 1250600 -10.698306 -10.698306 -0.0011551556 -7.2901303e-05 -0.0015723231 -0.0018202423 -10.698306 0 1250675 -10.698306 -10.698306 2.2625753e-07 -5.9851238e-06 -6.0285352e-06 1.2692432e-05 -10.698306 0 Loop time of 2.10744 on 1 procs for 358 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6983045826 -10.6983061485 -10.6983061485 Force two-norm initial, final = 0.00306918 1.13509e-07 Force max component initial, final = 0.00285697 3.34429e-08 Final line search alpha, max atom move = 0.5 1.67214e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7766 | 1.7766 | 1.7766 | 0.0 | 84.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1342 | 0.1342 | 0.1342 | 0.0 | 6.37 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.03 Other | | 0.1959 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250675 -10.699034 -10.699034 -1.3637972 0.43740921 -0.40028924 -4.1285117 -10.699034 0 1250700 -10.699042 -10.699042 -0.042055666 0.15513914 -0.056285804 -0.22502034 -10.699042 0 1250800 -10.699043 -10.699043 0.0072239649 0.021442217 0.006406096 -0.006176418 -10.699043 0 1250900 -10.699043 -10.699043 0.00064529035 -0.00057666695 0.00023863997 0.002273898 -10.699043 0 1251000 -10.699043 -10.699043 -1.0291792e-05 -0.0001174665 5.9831214e-05 2.6759906e-05 -10.699043 0 1251030 -10.699043 -10.699043 1.692294e-08 1.9555056e-07 -1.2006008e-07 -2.4721657e-08 -10.699043 0 Loop time of 2.11456 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6990337109 -10.6990428694 -10.6990428694 Force two-norm initial, final = 0.0112116 5.69058e-08 Force max component initial, final = 0.0108783 1.53685e-08 Final line search alpha, max atom move = 0.5 7.68427e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8133 | 1.8133 | 1.8133 | 0.0 | 85.75 Neigh | 0.0020976 | 0.0020976 | 0.0020976 | 0.0 | 0.10 Comm | 0.085624 | 0.085624 | 0.085624 | 0.0 | 4.05 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.03 Other | | 0.2127 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251030 -10.700688 -10.700688 -2.7234559 1.2534363 -0.62799684 -8.7958073 -10.700688 0 1251100 -10.700726 -10.700726 0.15353033 0.17732764 0.11665853 0.16660483 -10.700726 0 1251200 -10.700726 -10.700726 0.027563022 -0.00041173426 0.024288183 0.058812617 -10.700726 0 1251300 -10.700726 -10.700726 -0.017883077 -0.028563409 -0.08139579 0.056309969 -10.700726 0 1251400 -10.700727 -10.700727 -0.076187136 -0.094009603 -0.081054734 -0.053497071 -10.700727 0 1251500 -10.700727 -10.700727 0.0038154195 0.017073715 -0.00095015638 -0.0046772998 -10.700727 0 1251600 -10.700727 -10.700727 0.00080613517 0.0015392618 0.00042007266 0.00045907108 -10.700727 0 1251700 -10.700727 -10.700727 0.0013337437 0.00065891618 -0.00042884956 0.0037711644 -10.700727 0 1251800 -10.700727 -10.700727 0.00056091127 0.0012808375 0.00017290196 0.00022899439 -10.700727 0 1251900 -10.700727 -10.700727 0.00042263873 0.0007524868 0.00038353739 0.000131892 -10.700727 0 1252000 -10.700727 -10.700727 0.00012146818 -7.3057473e-05 0.00050501986 -6.7557835e-05 -10.700727 0 1252081 -10.700727 -10.700727 -0.00018384947 -0.0001472847 -0.00027565385 -0.00012860986 -10.700727 0 Loop time of 6.24464 on 1 procs for 1051 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7006876971 -10.7007265672 -10.7007265672 Force two-norm initial, final = 0.0239253 1.23229e-06 Force max component initial, final = 0.0231747 7.26188e-07 Final line search alpha, max atom move = 1 7.26188e-07 Iterations, force evaluations = 1051 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3442 | 5.3442 | 5.3442 | 0.0 | 85.58 Neigh | 0.022479 | 0.022479 | 0.022479 | 0.0 | 0.36 Comm | 0.26857 | 0.26857 | 0.26857 | 0.0 | 4.30 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.01 Modify | 0.0020249 | 0.0020249 | 0.0020249 | 0.0 | 0.03 Other | | 0.607 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1252081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252081 -10.703271 -10.703271 -3.8312743 2.3520621 -0.95420999 -12.891675 -10.703271 0 1252100 -10.703347 -10.703347 -2.7983256 -4.3003571 1.6251051 -5.7197249 -10.703347 0 1252200 -10.703359 -10.703359 0.0039066948 0.0068412841 0.0057338782 -0.00085507806 -10.703359 0 1252300 -10.703359 -10.703359 -3.282265e-05 -3.2690118e-05 -9.0840082e-05 2.5062251e-05 -10.703359 0 1252400 -10.703359 -10.703359 -4.2171227e-06 -5.7892084e-06 -2.7252618e-06 -4.1368978e-06 -10.703359 0 1252451 -10.703359 -10.703359 -9.0680954e-09 -1.3267887e-07 2.2042512e-08 8.3432072e-08 -10.703359 0 Loop time of 2.25222 on 1 procs for 370 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7032712935 -10.7033592775 -10.7033592775 Force two-norm initial, final = 0.0353264 1.38038e-09 Force max component initial, final = 0.0339617 3.86855e-10 Final line search alpha, max atom move = 0.5 1.93428e-10 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.727 | 1.727 | 1.727 | 0.0 | 76.68 Neigh | 0.026709 | 0.026709 | 0.026709 | 0.0 | 1.19 Comm | 0.070706 | 0.070706 | 0.070706 | 0.0 | 3.14 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.03 Other | | 0.427 | | | 18.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1252451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252451 -10.706774 -10.706774 -5.261889 2.9457983 -1.5497449 -17.181721 -10.706774 0 1252500 -10.706927 -10.706927 -0.056846194 -0.51379671 -0.070972231 0.41423036 -10.706927 0 1252600 -10.706932 -10.706932 0.0085921233 -0.17698492 0.13275715 0.070004147 -10.706932 0 1252700 -10.706932 -10.706932 -0.0046434966 -0.0052295601 -0.014716276 0.006015346 -10.706932 0 1252800 -10.706932 -10.706932 -0.00068101838 -0.0014689776 0.00076009138 -0.0013341689 -10.706932 0 1252900 -10.706932 -10.706932 -0.00013686819 -0.00025874404 -0.00014172572 -1.0134797e-05 -10.706932 0 1252994 -10.706932 -10.706932 2.0233272e-07 -7.2318271e-06 -0.00011227502 0.00012011385 -10.706932 0 Loop time of 3.24315 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7067737877 -10.7069322422 -10.7069322422 Force two-norm initial, final = 0.0470555 4.34259e-07 Force max component initial, final = 0.0452547 3.16371e-07 Final line search alpha, max atom move = 1 3.16371e-07 Iterations, force evaluations = 543 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9641 | 2.9641 | 2.9641 | 0.0 | 91.39 Neigh | 0.026712 | 0.026712 | 0.026712 | 0.0 | 0.82 Comm | 0.05602 | 0.05602 | 0.05602 | 0.0 | 1.73 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.03 Other | | 0.1951 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1252994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252994 -10.71116 -10.71116 -6.6609004 3.1897925 -2.0646241 -21.10787 -10.71116 0 1253000 -10.711322 -10.711322 -2.5739392 -2.5298042 -1.4629638 -3.7290495 -10.711322 0 1253100 -10.711403 -10.711403 0.039940746 -0.00096887525 0.046821204 0.073969909 -10.711403 0 1253200 -10.711403 -10.711403 0.001008528 -0.0027840523 0.01113472 -0.0053250833 -10.711403 0 1253300 -10.711403 -10.711403 -0.00060482875 -0.005828633 -0.0063273566 0.010341503 -10.711403 0 1253400 -10.711403 -10.711403 0.0020801651 0.00033788894 0.00052788883 0.0053747174 -10.711403 0 1253480 -10.711403 -10.711403 -3.6846203e-05 -9.6910921e-05 -9.7252398e-05 8.3624709e-05 -10.711403 0 Loop time of 2.94243 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 = -10.7111599162 -10.7114034248 -10.7114034248 Force two-norm initial, final = 0.057672 4.60379e-07 Force max component initial, final = 0.0555814 2.56015e-07 Final line search alpha, max atom move = 1 2.56015e-07 Iterations, force evaluations = 486 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.639 | 2.639 | 2.639 | 0.0 | 89.69 Neigh | 0.050262 | 0.050262 | 0.050262 | 0.0 | 1.71 Comm | 0.058343 | 0.058343 | 0.058343 | 0.0 | 1.98 Output | 0.020612 | 0.020612 | 0.020612 | 0.0 | 0.70 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.03 Other | | 0.1733 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253480 -10.716359 -10.716359 -7.572651 3.8605088 -2.3228181 -24.255644 -10.716359 0 1253500 -10.716643 -10.716643 5.1306533 4.6302918 1.5899735 9.1716945 -10.716643 0 1253600 -10.716682 -10.716682 -0.2358627 0.17227557 -0.21096291 -0.66890076 -10.716682 0 1253700 -10.716683 -10.716683 -0.046122627 0.041514511 -0.18136749 0.0014851005 -10.716683 0 1253800 -10.716684 -10.716684 -0.019461434 -0.04659853 -0.033346273 0.021560502 -10.716684 0 1253900 -10.716684 -10.716684 -0.00173999 -0.00030032147 0.0035345645 -0.0084542129 -10.716684 0 1254000 -10.716684 -10.716684 -0.00049604443 -0.00013994777 -0.0026406329 0.0012924474 -10.716684 0 1254083 -10.716684 -10.716684 0.00097964521 0.0005232858 0.0015655608 0.00085008903 -10.716684 0 Loop time of 3.67348 on 1 procs for 603 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7163589993 -10.7166837993 -10.7166837993 Force two-norm initial, final = 0.0663392 5.0049e-06 Force max component initial, final = 0.0638495 4.11988e-06 Final line search alpha, max atom move = 1 4.11988e-06 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2649 | 3.2649 | 3.2649 | 0.0 | 88.88 Neigh | 0.089972 | 0.089972 | 0.089972 | 0.0 | 2.45 Comm | 0.095222 | 0.095222 | 0.095222 | 0.0 | 2.59 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.03 Other | | 0.222 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1254083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254083 -10.722185 -10.722185 -8.1606247 4.4894641 -2.5840324 -26.387306 -10.722185 0 1254100 -10.722517 -10.722517 0.38383892 0.044204251 0.7532483 0.3540642 -10.722517 0 1254200 -10.722568 -10.722568 -0.2618094 -0.23030359 0.43440826 -0.98953286 -10.722568 0 1254300 -10.722573 -10.722573 -0.3736074 -0.48417592 -0.44783566 -0.18881063 -10.722573 0 1254400 -10.722574 -10.722574 -0.21234218 -0.27877091 -0.25689541 -0.10136023 -10.722574 0 1254500 -10.722575 -10.722575 0.0048825455 0.064887992 0.0070086076 -0.057248963 -10.722575 0 1254600 -10.722575 -10.722575 -0.004695459 -0.015768248 -0.0079150051 0.0095968762 -10.722575 0 1254700 -10.722575 -10.722575 0.0029194037 0.007314892 0.012893076 -0.011449757 -10.722575 0 1254800 -10.722575 -10.722575 3.2147458e-05 0.00041911623 0.00011708154 -0.00043975539 -10.722575 0 1254900 -10.722575 -10.722575 0.00037672851 0.00035792723 0.00035621604 0.00041604226 -10.722575 0 1254973 -10.722575 -10.722575 0.00030123811 0.00025116095 0.00038923588 0.0002633175 -10.722575 0 Loop time of 5.35817 on 1 procs for 890 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7221853358 -10.7225751728 -10.7225751728 Force two-norm initial, final = 0.0723088 1.40641e-06 Force max component initial, final = 0.0694359 1.02393e-06 Final line search alpha, max atom move = 1 1.02393e-06 Iterations, force evaluations = 890 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.579 | 4.579 | 4.579 | 0.0 | 85.46 Neigh | 0.072692 | 0.072692 | 0.072692 | 0.0 | 1.36 Comm | 0.12997 | 0.12997 | 0.12997 | 0.0 | 2.43 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.01 Modify | 0.022164 | 0.022164 | 0.022164 | 0.0 | 0.41 Other | | 0.554 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1254973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254973 -10.728343 -10.728343 -8.4016248 4.5910412 -2.7294641 -27.066452 -10.728343 0 1255000 -10.728714 -10.728714 0.50374594 0.07667402 0.48286445 0.95169934 -10.728714 0 1255100 -10.728758 -10.728758 -0.47214432 -0.58126919 -0.36614117 -0.46902262 -10.728758 0 1255200 -10.728758 -10.728758 0.049221919 0.018556147 0.0075246957 0.12158491 -10.728758 0 1255300 -10.728758 -10.728758 -0.00057272059 0.019122925 0.0070386782 -0.027879765 -10.728758 0 1255400 -10.728758 -10.728758 -0.00155278 -0.0024027787 -0.0026834486 0.00042788736 -10.728758 0 1255500 -10.728758 -10.728758 -0.0021504482 -0.0016881191 -0.0015180381 -0.0032451873 -10.728758 0 1255600 -10.728758 -10.728758 -0.00063291524 0.00056019493 0.00051469244 -0.0029736331 -10.728758 0 1255677 -10.728758 -10.728758 -5.2299942e-06 -1.7530634e-05 -1.8838105e-05 2.0678757e-05 -10.728758 0 Loop time of 4.22896 on 1 procs for 704 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7283427742 -10.7287579874 -10.7287579874 Force two-norm initial, final = 0.0741917 1.9087e-07 Force max component initial, final = 0.071196 5.43977e-08 Final line search alpha, max atom move = 0.5 2.71988e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5646 | 3.5646 | 3.5646 | 0.0 | 84.29 Neigh | 0.092376 | 0.092376 | 0.092376 | 0.0 | 2.18 Comm | 0.13939 | 0.13939 | 0.13939 | 0.0 | 3.30 Output | 0.010703 | 0.010703 | 0.010703 | 0.0 | 0.25 Modify | 0.021744 | 0.021744 | 0.021744 | 0.0 | 0.51 Other | | 0.4001 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 1255677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255677 -10.734324 -10.734324 -8.0537833 4.1562646 -2.6806257 -25.636989 -10.734324 0 1255700 -10.734659 -10.734659 -0.14019609 -0.55976742 0.063486415 0.075692733 -10.734659 0 1255800 -10.7347 -10.7347 -0.056154561 -0.019654084 -0.012446391 -0.13636321 -10.7347 0 1255900 -10.7347 -10.7347 -0.0052556203 0.0015923578 -0.00095394655 -0.016405272 -10.7347 0 1256000 -10.7347 -10.7347 0.00051748809 0.0020587626 0.0017168118 -0.0022231101 -10.7347 0 1256035 -10.7347 -10.7347 2.1961854e-09 1.0484835e-05 4.6739579e-07 -1.0945643e-05 -10.7347 0 Loop time of 2.19738 on 1 procs for 358 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7343237879 -10.7346996507 -10.7346996507 Force two-norm initial, final = 0.0702291 2.76818e-07 Force max component initial, final = 0.0674106 7.60268e-08 Final line search alpha, max atom move = 0.5 3.80134e-08 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8601 | 1.8601 | 1.8601 | 0.0 | 84.65 Neigh | 0.073033 | 0.073033 | 0.073033 | 0.0 | 3.32 Comm | 0.054234 | 0.054234 | 0.054234 | 0.0 | 2.47 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.03 Other | | 0.2092 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 1256035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256035 -10.739426 -10.739426 -6.7198793 3.5601519 -2.3475141 -21.372276 -10.739426 0 1256100 -10.739686 -10.739686 -0.5517334 -1.6953597 0.80868558 -0.76852607 -10.739686 0 1256200 -10.739689 -10.739689 0.017099409 0.027799382 0.054449984 -0.03095114 -10.739689 0 1256300 -10.739689 -10.739689 -8.6998667e-06 -0.0021897641 -0.0008662207 0.0030298852 -10.739689 0 1256322 -10.739689 -10.739689 0.00025320613 -5.0435379e-05 0.00064415626 0.00016589752 -10.739689 0 Loop time of 1.7474 on 1 procs for 287 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7394258661 -10.7396888512 -10.7396888512 Force two-norm initial, final = 0.0586332 1.81294e-06 Force max component initial, final = 0.0561774 1.69285e-06 Final line search alpha, max atom move = 1 1.69285e-06 Iterations, force evaluations = 287 573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5647 | 1.5647 | 1.5647 | 0.0 | 89.54 Neigh | 0.027704 | 0.027704 | 0.027704 | 0.0 | 1.59 Comm | 0.03095 | 0.03095 | 0.03095 | 0.0 | 1.77 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.00 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.03 Other | | 0.1235 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1256322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256322 -10.742826 -10.742826 -4.394197 2.4771272 -1.6761904 -13.983528 -10.742826 0 1256400 -10.742939 -10.742939 -0.057747839 0.51924212 -0.22272457 -0.46976107 -10.742939 0 1256500 -10.742941 -10.742941 0.0033968249 -0.11693259 0.15600544 -0.028882384 -10.742941 0 1256600 -10.742941 -10.742941 -0.044674288 -0.041051095 -0.013238523 -0.079733247 -10.742941 0 1256700 -10.742941 -10.742941 -0.0031058138 -0.0016098887 -0.0055327732 -0.0021747794 -10.742941 0 1256800 -10.742941 -10.742941 -3.3590172e-05 -6.9238882e-05 -9.2984591e-06 -2.2233174e-05 -10.742941 0 1256813 -10.742941 -10.742941 -1.1688884e-05 1.626879e-05 -1.9660189e-05 -3.1675253e-05 -10.742941 0 Loop time of 2.96818 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7428258533 -10.7429407576 -10.7429407576 Force two-norm initial, final = 0.0384989 4.44374e-07 Force max component initial, final = 0.0367458 9.88545e-08 Final line search alpha, max atom move = 0.5 4.94273e-08 Iterations, force evaluations = 491 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5155 | 2.5155 | 2.5155 | 0.0 | 84.75 Neigh | 0.048188 | 0.048188 | 0.048188 | 0.0 | 1.62 Comm | 0.07047 | 0.07047 | 0.07047 | 0.0 | 2.37 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.02134 | 0.02134 | 0.02134 | 0.0 | 0.72 Other | | 0.3125 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1256813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256813 -10.743814 -10.743814 -1.206159 0.96056902 -0.69433439 -3.8847117 -10.743814 0 1256900 -10.743827 -10.743827 -0.02863416 0.17750724 -0.10053219 -0.16287753 -10.743827 0 1257000 -10.743827 -10.743827 0.11782738 0.18224223 0.10380294 0.067436955 -10.743827 0 1257100 -10.743828 -10.743828 0.057413217 -0.059318241 0.10363496 0.12792293 -10.743828 0 1257200 -10.743828 -10.743828 0.011701438 0.023487194 0.011558944 5.8175454e-05 -10.743828 0 1257300 -10.743828 -10.743828 -0.003529297 -0.007823682 0.0014671633 -0.0042313724 -10.743828 0 1257400 -10.743828 -10.743828 0.00083515008 0.0015526288 -5.4745048e-05 0.0010075665 -10.743828 0 1257455 -10.743828 -10.743828 -0.00035204115 -0.00033064673 -0.00055524169 -0.00017023504 -10.743828 0 Loop time of 3.84424 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7438136275 -10.7438277174 -10.7438277174 Force two-norm initial, final = 0.0110791 2.12373e-06 Force max component initial, final = 0.0102065 1.45877e-06 Final line search alpha, max atom move = 1 1.45877e-06 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.374 | 3.374 | 3.374 | 0.0 | 87.77 Neigh | 0.039884 | 0.039884 | 0.039884 | 0.0 | 1.04 Comm | 0.12046 | 0.12046 | 0.12046 | 0.0 | 3.13 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0012698 | 0.0012698 | 0.0012698 | 0.0 | 0.03 Other | | 0.3084 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1257455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257455 -10.742116 -10.742116 2.1743264 -0.84561581 0.24024326 7.1283518 -10.742116 0 1257500 -10.742147 -10.742147 -0.21204968 -0.10029683 -0.94464607 0.40879385 -10.742147 0 1257600 -10.742149 -10.742149 -0.13409364 -0.085863823 0.10001791 -0.41643501 -10.742149 0 1257700 -10.742149 -10.742149 -0.070753225 -0.14808678 -0.13917785 0.075004963 -10.742149 0 1257800 -10.742149 -10.742149 -0.022755352 0.013867323 -0.0080093752 -0.074124003 -10.742149 0 1257900 -10.742149 -10.742149 -0.011198422 -0.0096176285 -0.011185181 -0.012792457 -10.742149 0 1258000 -10.742149 -10.742149 3.4470343e-05 0.00013947597 7.7586398e-05 -0.00011365134 -10.742149 0 1258039 -10.742149 -10.742149 1.6078919e-05 -2.5178579e-05 -5.4545877e-05 0.00012796121 -10.742149 0 Loop time of 3.5133 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 = -10.742116306 -10.7421491269 -10.7421491269 Force two-norm initial, final = 0.019449 4.48256e-07 Force max component initial, final = 0.0187277 3.36171e-07 Final line search alpha, max atom move = 1 3.36171e-07 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0352 | 3.0352 | 3.0352 | 0.0 | 86.39 Neigh | 0.0032077 | 0.0032077 | 0.0032077 | 0.0 | 0.09 Comm | 0.061261 | 0.061261 | 0.061261 | 0.0 | 1.74 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.03 Other | | 0.4123 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258039 -10.738054 -10.738054 5.4965768 -2.5118258 1.3019004 17.699656 -10.738054 0 1258100 -10.738216 -10.738216 0.19631676 0.07767587 0.21196306 0.29931136 -10.738216 0 1258200 -10.738222 -10.738222 0.15011807 -0.065228676 0.19925913 0.31632376 -10.738222 0 1258300 -10.738222 -10.738222 0.062384862 0.041852094 0.15200257 -0.0067000743 -10.738222 0 1258400 -10.738222 -10.738222 -0.086812632 0.012841147 -0.14725488 -0.12602416 -10.738222 0 1258500 -10.738222 -10.738222 0.019147669 0.0044052438 0.043508932 0.0095288325 -10.738222 0 1258600 -10.738222 -10.738222 0.0032386784 0.0033587963 0.0030660003 0.0032912388 -10.738222 0 1258700 -10.738222 -10.738222 0.0019799189 0.0031575216 -0.00081189833 0.0035941334 -10.738222 0 1258800 -10.738222 -10.738222 9.4156639e-05 -0.00010236802 -0.00042245217 0.0008072901 -10.738222 0 1258818 -10.738222 -10.738222 2.5018565e-05 1.709299e-05 8.9161496e-05 -3.1198791e-05 -10.738222 0 Loop time of 4.70987 on 1 procs for 779 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7380538382 -10.7382219611 -10.7382219611 Force two-norm initial, final = 0.0482926 7.03495e-07 Force max component initial, final = 0.0465046 2.34301e-07 Final line search alpha, max atom move = 1 2.34301e-07 Iterations, force evaluations = 779 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9158 | 3.9158 | 3.9158 | 0.0 | 83.14 Neigh | 0.021652 | 0.021652 | 0.021652 | 0.0 | 0.46 Comm | 0.22786 | 0.22786 | 0.22786 | 0.0 | 4.84 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0015259 | 0.0015259 | 0.0015259 | 0.0 | 0.03 Other | | 0.5428 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 1258818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258818 -10.732397 -10.732397 8.1826843 -3.7496092 2.2877058 26.009956 -10.732397 0 1258900 -10.732731 -10.732731 0.054866463 -1.2718293 0.28120778 1.1552209 -10.732731 0 1259000 -10.732735 -10.732735 0.07307914 0.11934305 0.13883303 -0.038938656 -10.732735 0 1259100 -10.732736 -10.732736 0.055963017 -0.023017689 0.053045445 0.1378613 -10.732736 0 1259200 -10.732736 -10.732736 -0.0068652067 -0.02531328 0.02782602 -0.02310836 -10.732736 0 1259300 -10.732736 -10.732736 0.0029648591 0.015078922 -0.017059915 0.01087557 -10.732736 0 1259400 -10.732736 -10.732736 -0.0022404531 -0.0090739187 0.020243201 -0.017890642 -10.732736 0 1259500 -10.732736 -10.732736 -0.0012679595 -0.0060066712 -0.0069052111 0.0091080038 -10.732736 0 1259576 -10.732736 -10.732736 -0.00091184791 -0.0012595127 0.0009882604 -0.0024642915 -10.732736 0 Loop time of 4.57028 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7323968642 -10.7327357267 -10.7327357267 Force two-norm initial, final = 0.0709771 7.78413e-06 Force max component initial, final = 0.0683533 6.47552e-06 Final line search alpha, max atom move = 1 6.47552e-06 Iterations, force evaluations = 758 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6784 | 3.6784 | 3.6784 | 0.0 | 80.49 Neigh | 0.029431 | 0.029431 | 0.029431 | 0.0 | 0.64 Comm | 0.186 | 0.186 | 0.186 | 0.0 | 4.07 Output | 0.020639 | 0.020639 | 0.020639 | 0.0 | 0.45 Modify | 0.001447 | 0.001447 | 0.001447 | 0.0 | 0.03 Other | | 0.6544 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259576 -10.726021 -10.726021 9.5686284 -4.5210382 2.7145312 30.512392 -10.726021 0 1259600 -10.726428 -10.726428 2.1582164 2.9569961 2.5509309 0.96672218 -10.726428 0 1259700 -10.726474 -10.726474 -0.28785223 -0.36697772 -0.18381098 -0.31276799 -10.726474 0 1259800 -10.726474 -10.726474 -0.010980523 -0.004522823 -0.014586864 -0.013831882 -10.726474 0 1259900 -10.726474 -10.726474 -0.00061779076 -0.00076187366 9.2468456e-05 -0.0011839671 -10.726474 0 1259992 -10.726474 -10.726474 -4.386955e-05 -0.00026702957 -5.1372988e-05 0.00018679391 -10.726474 0 Loop time of 2.54265 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 = -10.7260205575 -10.7264739811 -10.7264739811 Force two-norm initial, final = 0.0832972 9.46237e-07 Force max component initial, final = 0.0802102 7.02335e-07 Final line search alpha, max atom move = 1 7.02335e-07 Iterations, force evaluations = 416 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0868 | 2.0868 | 2.0868 | 0.0 | 82.07 Neigh | 0.049371 | 0.049371 | 0.049371 | 0.0 | 1.94 Comm | 0.092705 | 0.092705 | 0.092705 | 0.0 | 3.65 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.03 Other | | 0.3128 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 1259992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259992 -10.719643 -10.719643 9.9044753 -5.1266453 2.8627693 31.977302 -10.719643 0 1260000 -10.719974 -10.719974 -3.5706391 -6.7713449 -7.2148233 3.2742508 -10.719974 0 1260100 -10.720129 -10.720129 0.24711528 0.090939411 0.3020159 0.34839053 -10.720129 0 1260200 -10.720129 -10.720129 0.034214243 0.04399902 0.01329121 0.045352498 -10.720129 0 1260300 -10.720129 -10.720129 -0.010778618 -0.024189708 -0.029813061 0.021666915 -10.720129 0 1260400 -10.720129 -10.720129 8.6793498e-05 0.0043038805 0.0028203493 -0.0068638493 -10.720129 0 1260500 -10.720129 -10.720129 0.001525814 0.0012945234 0.001521384 0.0017615346 -10.720129 0 1260600 -10.720129 -10.720129 -7.2428505e-05 -0.00069627145 -0.0011229226 0.0016019085 -10.720129 0 1260696 -10.720129 -10.720129 -7.491378e-05 -1.1102762e-05 -4.2983652e-06 -0.00020934021 -10.720129 0 Loop time of 4.28992 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7196434347 -10.7201289284 -10.7201289284 Force two-norm initial, final = 0.0874087 8.55096e-07 Force max component initial, final = 0.0840923 5.50476e-07 Final line search alpha, max atom move = 0.5 2.75238e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4692 | 3.4692 | 3.4692 | 0.0 | 80.87 Neigh | 0.071028 | 0.071028 | 0.071028 | 0.0 | 1.66 Comm | 0.10696 | 0.10696 | 0.10696 | 0.0 | 2.49 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.038083 | 0.038083 | 0.038083 | 0.0 | 0.89 Other | | 0.6044 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 1260696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260696 -10.713751 -10.713751 9.3225923 -5.0003106 2.6999409 30.268147 -10.713751 0 1260700 -10.71384 -10.71384 -22.434345 -31.757191 -39.710384 4.164541 -10.71384 0 1260800 -10.714189 -10.714189 -0.048054245 -0.33951698 0.047542569 0.14781168 -10.714189 0 1260900 -10.71419 -10.71419 -0.044249769 -0.076216697 -0.065624337 0.0090917281 -10.71419 0 1261000 -10.71419 -10.71419 -0.0047179762 -0.0028961735 -0.0074179055 -0.0038398494 -10.71419 0 1261060 -10.71419 -10.71419 -8.849023e-07 5.6576648e-06 -3.8028938e-05 2.9716566e-05 -10.71419 0 Loop time of 2.23519 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7137512223 -10.7141900944 -10.7141900944 Force two-norm initial, final = 0.0828216 2.62278e-07 Force max component initial, final = 0.0796296 1.00079e-07 Final line search alpha, max atom move = 0.5 5.00396e-08 Iterations, force evaluations = 364 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9201 | 1.9201 | 1.9201 | 0.0 | 85.90 Neigh | 0.050574 | 0.050574 | 0.050574 | 0.0 | 2.26 Comm | 0.013391 | 0.013391 | 0.013391 | 0.0 | 0.60 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.03 Other | | 0.2503 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 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 : 1261060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261060 -10.70858 -10.70858 8.2457063 -4.4627025 2.3347407 26.865081 -10.70858 0 1261100 -10.708911 -10.708911 0.17211482 -0.012288449 0.047410464 0.48122243 -10.708911 0 1261200 -10.708927 -10.708927 -0.19877933 -0.014318424 -0.5355924 -0.046427181 -10.708927 0 1261300 -10.708928 -10.708928 -0.034130986 -0.061197921 -0.082244994 0.041049959 -10.708928 0 1261400 -10.708928 -10.708928 -0.012408048 -0.026034935 0.0067061322 -0.017895342 -10.708928 0 1261500 -10.708928 -10.708928 -0.013849509 -0.010361379 -0.024385118 -0.0068020293 -10.708928 0 1261600 -10.708928 -10.708928 -0.0033613345 0.011057751 -0.026328955 0.0051872007 -10.708928 0 1261700 -10.708928 -10.708928 0.00035310499 0.00040425325 -0.0015238777 0.0021789394 -10.708928 0 1261800 -10.708928 -10.708928 0.00041590753 0.00068974994 6.0537383e-05 0.00049743526 -10.708928 0 1261900 -10.708928 -10.708928 9.4153255e-06 3.8657682e-06 2.6665954e-05 -2.2857455e-06 -10.708928 0 1262000 -10.708928 -10.708928 -1.4050215e-05 -1.3529051e-05 -1.440369e-05 -1.4217904e-05 -10.708928 0 1262100 -10.708928 -10.708928 4.4567866e-08 -4.1278449e-08 -6.5072626e-07 8.2570831e-07 -10.708928 0 1262200 -10.708928 -10.708928 -3.5619209e-08 -7.7097637e-08 -9.8698598e-08 6.8938609e-08 -10.708928 0 1262209 -10.708928 -10.708928 -9.4251023e-08 1.9282693e-09 2.4472273e-08 -3.0915361e-07 -10.708928 0 Loop time of 6.89546 on 1 procs for 1149 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7085795095 -10.7089282844 -10.7089282844 Force two-norm initial, final = 0.0735354 8.20113e-10 Force max component initial, final = 0.0707048 8.13619e-10 Final line search alpha, max atom move = 1 8.13619e-10 Iterations, force evaluations = 1149 2293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9205 | 5.9205 | 5.9205 | 0.0 | 85.86 Neigh | 0.085634 | 0.085634 | 0.085634 | 0.0 | 1.24 Comm | 0.19568 | 0.19568 | 0.19568 | 0.0 | 2.84 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.01 Modify | 0.022621 | 0.022621 | 0.022621 | 0.0 | 0.33 Other | | 0.6706 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 23 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 : 1262209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262209 -10.704254 -10.704254 7.162747 -3.5287798 2.147032 22.869989 -10.704254 0 1262300 -10.704501 -10.704501 -0.5946267 -0.37417125 -1.3887009 -0.021007986 -10.704501 0 1262400 -10.704507 -10.704507 -0.62333684 -0.50982823 -0.56406339 -0.7961189 -10.704507 0 1262500 -10.704508 -10.704508 0.0099596152 -0.088852305 0.14313889 -0.024407735 -10.704508 0 1262600 -10.704508 -10.704508 0.062717738 0.07456083 0.26866185 -0.15506946 -10.704508 0 1262700 -10.704508 -10.704508 0.0028955324 0.0014639257 0.015378687 -0.0081560157 -10.704508 0 1262800 -10.704508 -10.704508 0.00023910177 0.00019781309 0.00072205429 -0.00020256209 -10.704508 0 1262900 -10.704508 -10.704508 1.4200881e-05 1.2124426e-05 2.765344e-05 2.8247786e-06 -10.704508 0 1262913 -10.704508 -10.704508 7.422002e-07 -1.4117398e-06 -1.5494761e-06 5.1878165e-06 -10.704508 0 Loop time of 4.20997 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7042540361 -10.7045084201 -10.7045084201 Force two-norm initial, final = 0.0625297 3.48484e-08 Force max component initial, final = 0.0602118 1.36582e-08 Final line search alpha, max atom move = 0.5 6.82912e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6752 | 3.6752 | 3.6752 | 0.0 | 87.30 Neigh | 0.04742 | 0.04742 | 0.04742 | 0.0 | 1.13 Comm | 0.10237 | 0.10237 | 0.10237 | 0.0 | 2.43 Output | 0.020567 | 0.020567 | 0.020567 | 0.0 | 0.49 Modify | 0.0013669 | 0.0013669 | 0.0013669 | 0.0 | 0.03 Other | | 0.363 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 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 : 1262913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262913 -10.700852 -10.700852 5.6929564 -2.9564216 1.318736 18.716555 -10.700852 0 1263000 -10.701015 -10.701015 -0.33047363 -0.35423591 -0.32742833 -0.30975667 -10.701015 0 1263100 -10.701017 -10.701017 0.26269951 0.21319688 0.17603312 0.39886852 -10.701017 0 1263200 -10.701018 -10.701018 -0.10692049 -0.35816613 0.065845583 -0.028440928 -10.701018 0 1263300 -10.701019 -10.701019 0.0020383509 0.0022503394 0.0018984973 0.0019662159 -10.701019 0 1263400 -10.701019 -10.701019 0.00089921298 0.0024637376 0.0013223461 -0.0010884448 -10.701019 0 1263500 -10.701019 -10.701019 -8.1251197e-06 2.0236869e-06 -1.2549067e-05 -1.3849979e-05 -10.701019 0 1263600 -10.701019 -10.701019 4.0992116e-07 7.3237866e-06 -1.4823364e-06 -4.6116867e-06 -10.701019 0 1263619 -10.701019 -10.701019 -6.2895007e-09 2.9113195e-09 -1.3239263e-08 -8.5405589e-09 -10.701019 0 Loop time of 4.19408 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7008515129 -10.7010187479 -10.7010187479 Force two-norm initial, final = 0.0510575 5.61146e-09 Force max component initial, final = 0.0492924 1.35335e-09 Final line search alpha, max atom move = 0.5 6.76677e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6041 | 3.6041 | 3.6041 | 0.0 | 85.93 Neigh | 0.0042887 | 0.0042887 | 0.0042887 | 0.0 | 0.10 Comm | 0.26934 | 0.26934 | 0.26934 | 0.0 | 6.42 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.021849 | 0.021849 | 0.021849 | 0.0 | 0.52 Other | | 0.2943 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263619 -10.698401 -10.698401 4.2337531 -2.243763 0.87844631 14.066576 -10.698401 0 1263700 -10.698493 -10.698493 -0.31290009 -0.45422011 -0.56790483 0.083424679 -10.698493 0 1263800 -10.698494 -10.698494 -0.020716707 -0.014845604 -0.0086622945 -0.038642221 -10.698494 0 1263900 -10.698494 -10.698494 0.047551832 0.065974188 0.021346683 0.055334624 -10.698494 0 1264000 -10.698494 -10.698494 0.00087699637 -0.0014742802 0.00018208318 0.0039231861 -10.698494 0 1264100 -10.698494 -10.698494 3.2368348e-05 0.00287977 -0.0012280517 -0.0015546132 -10.698494 0 1264198 -10.698494 -10.698494 0.00032224577 0.00054418798 0.00072228645 -0.00029973711 -10.698494 0 Loop time of 3.44195 on 1 procs for 579 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6984009578 -10.6984938576 -10.6984938576 Force two-norm initial, final = 0.0383312 2.52037e-06 Force max component initial, final = 0.0370559 1.90308e-06 Final line search alpha, max atom move = 1 1.90308e-06 Iterations, force evaluations = 579 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9212 | 2.9212 | 2.9212 | 0.0 | 84.87 Neigh | 0.047096 | 0.047096 | 0.047096 | 0.0 | 1.37 Comm | 0.077368 | 0.077368 | 0.077368 | 0.0 | 2.25 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.03 Other | | 0.395 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 12 Dangerous builds = 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 : 1264198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264198 -10.696877 -10.696877 2.7844323 -1.3372174 0.86283806 8.8276763 -10.696877 0 1264200 -10.696879 -10.696879 0.12297604 0.682852 0.58312189 -0.89704578 -10.696879 0 1264300 -10.696914 -10.696914 -0.070880315 -0.15885836 -0.04251454 -0.011268046 -10.696914 0 1264400 -10.696915 -10.696915 0.083706433 0.081309869 0.12504498 0.044764449 -10.696915 0 1264500 -10.696915 -10.696915 0.0058089301 0.011594049 -0.13451831 0.14035105 -10.696915 0 1264600 -10.696915 -10.696915 -0.00088727064 0.001972399 -0.0026718528 -0.0019623582 -10.696915 0 1264700 -10.696915 -10.696915 0.00071737304 0.00044262107 0.0013048094 0.00040468859 -10.696915 0 1264768 -10.696915 -10.696915 0.00017096628 0.00025272406 0.00016910179 9.1072974e-05 -10.696915 0 Loop time of 3.39352 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 = -10.6968767833 -10.6969153065 -10.6969153065 Force two-norm initial, final = 0.0241113 8.3878e-07 Force max component initial, final = 0.0232596 6.65989e-07 Final line search alpha, max atom move = 1 6.65989e-07 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5376 | 2.5376 | 2.5376 | 0.0 | 74.78 Neigh | 0.024633 | 0.024633 | 0.024633 | 0.0 | 0.73 Comm | 0.19128 | 0.19128 | 0.19128 | 0.0 | 5.64 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.037727 | 0.037727 | 0.037727 | 0.0 | 1.11 Other | | 0.6022 | | | 17.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 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 : 1264768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264768 -10.696254 -10.696254 1.0650347 -0.57191907 0.27018057 3.4968426 -10.696254 0 1264800 -10.696261 -10.696261 0.23110264 -0.072249656 0.72123826 0.044319315 -10.696261 0 1264900 -10.696261 -10.696261 0.043005044 0.0020145536 0.080187573 0.046813004 -10.696261 0 1265000 -10.696261 -10.696261 0.012843172 -0.01167915 0.031446698 0.018761969 -10.696261 0 1265100 -10.696261 -10.696261 0.0031307831 -0.00087696556 0.0066204558 0.003648859 -10.696261 0 1265200 -10.696261 -10.696261 7.6111766e-05 9.7592613e-06 0.00013815313 8.0422908e-05 -10.696261 0 1265300 -10.696261 -10.696261 1.1660971e-06 -3.2469414e-06 2.9781681e-06 3.7670646e-06 -10.696261 0 1265400 -10.696261 -10.696261 -1.0004226e-08 4.8554779e-10 -1.6003662e-07 1.2953839e-07 -10.696261 0 1265433 -10.696261 -10.696261 2.3185979e-10 7.5110404e-09 -7.799612e-09 9.8415098e-10 -10.696261 0 Loop time of 3.93309 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6962542323 -10.696261408 -10.696261408 Force two-norm initial, final = 0.00959113 4.42178e-11 Force max component initial, final = 0.00921486 2.05544e-11 Final line search alpha, max atom move = 1 2.05544e-11 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4006 | 3.4006 | 3.4006 | 0.0 | 86.46 Neigh | 0.0020909 | 0.0020909 | 0.0020909 | 0.0 | 0.05 Comm | 0.14137 | 0.14137 | 0.14137 | 0.0 | 3.59 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 0.03 Other | | 0.3875 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265433 -10.696524 -10.696524 -0.42072726 0.20199787 -0.1090449 -1.3551347 -10.696524 0 1265500 -10.696526 -10.696526 0.089690695 0.17988834 -0.016101452 0.1052852 -10.696526 0 1265600 -10.696526 -10.696526 0.00059775359 0.00022885247 0.0010603365 0.00050407176 -10.696526 0 1265624 -10.696526 -10.696526 0.00040116447 0.00054360824 0.00025993656 0.00039994861 -10.696526 0 Loop time of 1.15101 on 1 procs for 191 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6965244746 -10.6965263134 -10.6965263134 Force two-norm initial, final = 0.00376503 2.53505e-06 Force max component initial, final = 0.00357123 1.43256e-06 Final line search alpha, max atom move = 1 1.43256e-06 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98926 | 0.98926 | 0.98926 | 0.0 | 85.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067832 | 0.067832 | 0.067832 | 0.0 | 5.89 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.03 Other | | 0.09351 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265624 -10.697703 -10.697703 -2.09166 0.79364579 -0.55711463 -6.5115112 -10.697703 0 1265700 -10.697724 -10.697724 -0.089363822 -0.13051616 -0.12090385 -0.016671457 -10.697724 0 1265800 -10.697724 -10.697724 0.015976674 0.015174789 0.017892675 0.014862557 -10.697724 0 1265900 -10.697724 -10.697724 0.0004469915 -0.00087661294 -0.0013049883 0.0035225758 -10.697724 0 1265994 -10.697724 -10.697724 -2.8900104e-05 -3.3454371e-05 -3.2971554e-05 -2.0274387e-05 -10.697724 0 Loop time of 2.1918 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.697702649 -10.6977244235 -10.6977244235 Force two-norm initial, final = 0.0176886 1.52018e-07 Force max component initial, final = 0.0171596 8.81518e-08 Final line search alpha, max atom move = 1 8.81518e-08 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9048 | 1.9048 | 1.9048 | 0.0 | 86.90 Neigh | 0.0020733 | 0.0020733 | 0.0020733 | 0.0 | 0.09 Comm | 0.053692 | 0.053692 | 0.053692 | 0.0 | 2.45 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.03 Other | | 0.2304 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1265994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265994 -10.699802 -10.699802 -3.426105 1.5675199 -0.74187361 -11.103961 -10.699802 0 1266000 -10.699844 -10.699844 -1.1721984 -1.5374976 -1.0899719 -0.88912565 -10.699844 0 1266100 -10.699865 -10.699865 0.026517502 0.033695546 -0.065974945 0.11183191 -10.699865 0 1266200 -10.699865 -10.699865 0.0070259463 0.0061495387 -0.0055587798 0.02048708 -10.699865 0 1266300 -10.699865 -10.699865 -0.00025711302 -0.00043708736 -0.00022582603 -0.00010842568 -10.699865 0 1266349 -10.699865 -10.699865 8.9662847e-09 -8.7448291e-07 -2.7801561e-07 1.1793974e-06 -10.699865 0 Loop time of 2.12119 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6998023154 -10.6998649206 -10.6998649206 Force two-norm initial, final = 0.0301948 6.66696e-08 Force max component initial, final = 0.0292591 1.49706e-08 Final line search alpha, max atom move = 0.5 7.48532e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8489 | 1.8489 | 1.8489 | 0.0 | 87.16 Neigh | 0.0052238 | 0.0052238 | 0.0052238 | 0.0 | 0.25 Comm | 0.069849 | 0.069849 | 0.069849 | 0.0 | 3.29 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.03 Other | | 0.1964 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1266349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266349 -10.702836 -10.702836 -4.4127693 2.8000002 -0.98657872 -15.051729 -10.702836 0 1266400 -10.702953 -10.702953 -0.2072525 0.073065157 -0.034533108 -0.66028956 -10.702953 0 1266500 -10.702955 -10.702955 0.11467267 -0.013715192 0.140092 0.21764121 -10.702955 0 1266600 -10.702955 -10.702955 0.095268817 0.039987942 -0.0061525433 0.25197105 -10.702955 0 1266700 -10.702956 -10.702956 0.0045224938 0.021029666 0.071158403 -0.078620587 -10.702956 0 1266800 -10.702956 -10.702956 0.030487922 0.06647452 -0.0018796886 0.026868935 -10.702956 0 1266900 -10.702956 -10.702956 0.033764267 0.022245418 0.011540424 0.067506958 -10.702956 0 1267000 -10.702956 -10.702956 0.039714298 0.027437768 0.056038472 0.035666654 -10.702956 0 1267100 -10.702956 -10.702956 0.0022127242 0.0019790729 0.0023693769 0.0022897228 -10.702956 0 1267200 -10.702956 -10.702956 -1.4352492e-05 -1.8241518e-05 -2.4130038e-05 -6.8592068e-07 -10.702956 0 1267262 -10.702956 -10.702956 -3.3832187e-06 -9.5802e-06 1.4083852e-06 -1.9778414e-06 -10.702956 0 Loop time of 5.41571 on 1 procs for 913 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7028356631 -10.7029563329 -10.7029563329 Force two-norm initial, final = 0.0412482 2.7234e-08 Force max component initial, final = 0.0396547 2.52329e-08 Final line search alpha, max atom move = 1 2.52329e-08 Iterations, force evaluations = 913 1825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3824 | 4.3824 | 4.3824 | 0.0 | 80.92 Neigh | 0.026587 | 0.026587 | 0.026587 | 0.0 | 0.49 Comm | 0.26862 | 0.26862 | 0.26862 | 0.0 | 4.96 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.01 Modify | 0.022207 | 0.022207 | 0.022207 | 0.0 | 0.41 Other | | 0.7156 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1267262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267262 -10.706774 -10.706774 -6.0989839 2.7632239 -1.6989271 -19.361249 -10.706774 0 1267300 -10.706964 -10.706964 -0.23474068 -0.24845799 -0.18436446 -0.27139959 -10.706964 0 1267400 -10.706975 -10.706975 -0.49832987 -0.75034828 -0.6978509 -0.046790433 -10.706975 0 1267500 -10.706976 -10.706976 0.024798383 -0.049561186 0.19791228 -0.07395594 -10.706976 0 1267600 -10.706976 -10.706976 0.058698722 0.077612668 0.0617275 0.036755997 -10.706976 0 1267700 -10.706977 -10.706977 0.085931671 0.1172243 0.10080572 0.039764999 -10.706977 0 1267800 -10.706977 -10.706977 0.01423065 0.0072147679 0.0064092085 0.029067972 -10.706977 0 1267900 -10.706977 -10.706977 0.00071108421 -0.002487517 -0.0040820334 0.0087028029 -10.706977 0 1268000 -10.706977 -10.706977 -3.1385196e-06 0.00032096333 -0.0002175406 -0.00011283828 -10.706977 0 1268100 -10.706977 -10.706977 0.00013924632 -0.00013052458 0.00012776771 0.00042049583 -10.706977 0 1268200 -10.706977 -10.706977 7.242362e-05 -0.00033759691 0.00045940754 9.546023e-05 -10.706977 0 1268300 -10.706977 -10.706977 -4.215136e-06 1.5590888e-05 3.5998402e-06 -3.1836136e-05 -10.706977 0 1268329 -10.706977 -10.706977 2.5584328e-08 -4.4618344e-09 1.2120895e-07 -3.999413e-08 -10.706977 0 Loop time of 6.3133 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7067741946 -10.7069765847 -10.7069765847 Force two-norm initial, final = 0.0527922 1.05846e-08 Force max component initial, final = 0.0509971 2.51969e-09 Final line search alpha, max atom move = 0.5 1.25985e-09 Iterations, force evaluations = 1067 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3498 | 5.3498 | 5.3498 | 0.0 | 84.74 Neigh | 0.0082817 | 0.0082817 | 0.0082817 | 0.0 | 0.13 Comm | 0.22935 | 0.22935 | 0.22935 | 0.0 | 3.63 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.01 Modify | 0.04291 | 0.04291 | 0.04291 | 0.0 | 0.68 Other | | 0.6826 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1268329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268329 -10.711589 -10.711589 -7.2483327 3.2986493 -2.034844 -23.008803 -10.711589 0 1268400 -10.711874 -10.711874 -0.48017619 -0.20603549 -0.45887418 -0.77561891 -10.711874 0 1268500 -10.711878 -10.711878 -0.15047737 -0.029298467 -0.16565798 -0.25647566 -10.711878 0 1268600 -10.711879 -10.711879 -0.054606412 0.072250227 0.009646855 -0.24571632 -10.711879 0 1268700 -10.711879 -10.711879 0.0038677279 0.0042958825 -0.035585282 0.042892583 -10.711879 0 1268800 -10.711879 -10.711879 -0.018758042 -0.034342657 -0.016896232 -0.0050352374 -10.711879 0 1268900 -10.711879 -10.711879 -0.014342859 0.013874423 -0.017101689 -0.039801311 -10.711879 0 1269000 -10.711879 -10.711879 0.0054147934 0.0063996951 0.012792331 -0.0029476463 -10.711879 0 1269100 -10.711879 -10.711879 -0.00082962268 -0.0008708732 -0.0013803891 -0.0002376057 -10.711879 0 1269140 -10.711879 -10.711879 -0.00028485022 -0.00060364468 -0.00020956872 -4.1337264e-05 -10.711879 0 Loop time of 4.82593 on 1 procs for 811 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.711589427 -10.7118792594 -10.7118792594 Force two-norm initial, final = 0.0627478 2.46588e-06 Force max component initial, final = 0.0605866 1.58884e-06 Final line search alpha, max atom move = 1 1.58884e-06 Iterations, force evaluations = 811 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0583 | 4.0583 | 4.0583 | 0.0 | 84.09 Neigh | 0.048113 | 0.048113 | 0.048113 | 0.0 | 1.00 Comm | 0.2207 | 0.2207 | 0.2207 | 0.0 | 4.57 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.021917 | 0.021917 | 0.021917 | 0.0 | 0.45 Other | | 0.4766 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1269140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269140 -10.717167 -10.717167 -8.060748 3.8853571 -2.2076093 -25.859992 -10.717167 0 1269200 -10.717512 -10.717512 0.75072398 -0.52879765 1.1304188 1.6505508 -10.717512 0 1269300 -10.717535 -10.717535 -0.056102128 -0.0039965651 0.64400674 -0.80831656 -10.717535 0 1269400 -10.717538 -10.717538 0.0018854746 -0.082596675 0.15054936 -0.062296264 -10.717538 0 1269500 -10.717538 -10.717538 -0.0011194382 -0.0018813281 0.0010818088 -0.0025587951 -10.717538 0 1269600 -10.717538 -10.717538 0.00023614778 0.00078684091 0.00012911549 -0.00020751305 -10.717538 0 1269641 -10.717538 -10.717538 6.6960102e-05 3.9220557e-05 -8.7288821e-06 0.00017038863 -10.717538 0 Loop time of 2.99889 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7171669976 -10.7175384786 -10.7175384786 Force two-norm initial, final = 0.0705758 5.22418e-07 Force max component initial, final = 0.0680705 4.48526e-07 Final line search alpha, max atom move = 1 4.48526e-07 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.468 | 2.468 | 2.468 | 0.0 | 82.30 Neigh | 0.067254 | 0.067254 | 0.067254 | 0.0 | 2.24 Comm | 0.15677 | 0.15677 | 0.15677 | 0.0 | 5.23 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.03 Other | | 0.3058 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3260 ave 3260 max 3260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1269641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269641 -10.723305 -10.723305 -8.4302682 4.6051 -2.3764849 -27.51942 -10.723305 0 1269700 -10.723719 -10.723719 -0.068363513 -0.12546307 -0.65001102 0.57038355 -10.723719 0 1269800 -10.723731 -10.723731 0.30136199 0.29069548 0.15427176 0.45911874 -10.723731 0 1269900 -10.723732 -10.723732 0.016780333 0.0054723057 -0.09387995 0.13874864 -10.723732 0 1270000 -10.723732 -10.723732 -0.14552596 -0.15360509 -0.16270278 -0.12027001 -10.723732 0 1270100 -10.723732 -10.723732 0.0080281096 0.065170459 0.0118551 -0.052941231 -10.723732 0 1270200 -10.723732 -10.723732 0.0019828517 -0.012543492 0.0054179629 0.013074084 -10.723732 0 1270300 -10.723732 -10.723732 -0.0029003155 0.0078293184 0.0021266791 -0.018656944 -10.723732 0 1270400 -10.723732 -10.723732 0.00071538549 -0.0010177451 -0.0083472846 0.011511186 -10.723732 0 1270500 -10.723732 -10.723732 0.00030772349 0.00056104149 -0.00029525166 0.00065738063 -10.723732 0 1270512 -10.723732 -10.723732 -6.4871835e-05 3.433015e-06 0.00012647536 -0.00032452388 -10.723732 0 Loop time of 5.20234 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7233051836 -10.7237316756 -10.7237316756 Force two-norm initial, final = 0.0753058 9.23705e-07 Force max component initial, final = 0.0724109 8.53963e-07 Final line search alpha, max atom move = 1 8.53963e-07 Iterations, force evaluations = 871 1737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5374 | 4.5374 | 4.5374 | 0.0 | 87.22 Neigh | 0.096175 | 0.096175 | 0.096175 | 0.0 | 1.85 Comm | 0.14521 | 0.14521 | 0.14521 | 0.0 | 2.79 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.01 Modify | 0.017938 | 0.017938 | 0.017938 | 0.0 | 0.34 Other | | 0.4053 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1270512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270512 -10.729639 -10.729639 -8.6796473 4.0361012 -2.4094921 -27.665551 -10.729639 0 1270600 -10.730072 -10.730072 0.85080372 0.51051953 1.6847034 0.35718827 -10.730072 0 1270700 -10.730074 -10.730074 0.078957947 0.034320373 0.085807206 0.11674626 -10.730074 0 1270800 -10.730074 -10.730074 0.17531132 0.15783025 0.16144192 0.20666181 -10.730074 0 1270900 -10.730075 -10.730075 -0.30748035 -0.48470714 -0.091602206 -0.34613171 -10.730075 0 1271000 -10.730075 -10.730075 2.0377331e-05 -0.007456906 0.0054085562 0.0021094818 -10.730075 0 1271100 -10.730075 -10.730075 0.0013332865 0.0032901616 -0.0049671837 0.0056768817 -10.730075 0 1271200 -10.730075 -10.730075 0.00066823475 1.7574258e-05 0.0038998427 -0.0019127127 -10.730075 0 1271300 -10.730075 -10.730075 -0.0012278137 -0.0026741056 -6.1118215e-05 -0.00094821718 -10.730075 0 1271320 -10.730075 -10.730075 0.000421632 0.00035362131 0.00047497423 0.00043630046 -10.730075 0 Loop time of 4.82791 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7296393767 -10.7300750535 -10.7300750535 Force two-norm initial, final = 0.0754842 2.03202e-06 Force max component initial, final = 0.072767 1.24892e-06 Final line search alpha, max atom move = 1 1.24892e-06 Iterations, force evaluations = 808 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9308 | 3.9308 | 3.9308 | 0.0 | 81.42 Neigh | 0.071574 | 0.071574 | 0.071574 | 0.0 | 1.48 Comm | 0.22478 | 0.22478 | 0.22478 | 0.0 | 4.66 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0015738 | 0.0015738 | 0.0015738 | 0.0 | 0.03 Other | | 0.599 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 1271320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271320 -10.7356 -10.7356 -7.9686883 3.6480699 -2.2078122 -25.346323 -10.7356 0 1271400 -10.735958 -10.735958 -0.2821817 -0.62308054 -0.92981686 0.70635229 -10.735958 0 1271500 -10.735966 -10.735966 -0.59497156 -0.52080913 -0.75123209 -0.51287346 -10.735966 0 1271600 -10.735968 -10.735968 0.1548893 0.19289293 0.26583738 0.0059375982 -10.735968 0 1271700 -10.735968 -10.735968 0.0051908587 0.034821458 -0.010699426 -0.0085494559 -10.735968 0 1271800 -10.735968 -10.735968 0.00066730314 0.00032081904 -0.00057996164 0.002261052 -10.735968 0 1271900 -10.735968 -10.735968 0.00047363235 -7.2329515e-05 0.00062395056 0.00086927601 -10.735968 0 1272000 -10.735968 -10.735968 0.00063206783 0.00030324299 0.00072743561 0.00086552489 -10.735968 0 1272030 -10.735968 -10.735968 6.7760209e-06 1.5335204e-05 1.5005297e-05 -1.0012439e-05 -10.735968 0 Loop time of 4.23235 on 1 procs for 710 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7355997476 -10.7359682788 -10.7359682788 Force two-norm initial, final = 0.0691516 1.8061e-07 Force max component initial, final = 0.0666412 4.02993e-08 Final line search alpha, max atom move = 1 4.02993e-08 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1799 | 3.1799 | 3.1799 | 0.0 | 75.13 Neigh | 0.071404 | 0.071404 | 0.071404 | 0.0 | 1.69 Comm | 0.1028 | 0.1028 | 0.1028 | 0.0 | 2.43 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0013673 | 0.0013673 | 0.0013673 | 0.0 | 0.03 Other | | 0.8767 | | | 20.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 1272030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272030 -10.740426 -10.740426 -6.3274764 2.8019341 -1.7047034 -20.07966 -10.740426 0 1272100 -10.740657 -10.740657 -0.040013414 0.031695786 -0.84497352 0.69323749 -10.740657 0 1272200 -10.740659 -10.740659 0.0094947442 0.014852455 0.0071303681 0.006501409 -10.740659 0 1272300 -10.740659 -10.740659 0.0034025656 0.0048763385 0.0060409341 -0.00070957571 -10.740659 0 1272400 -10.740659 -10.740659 -0.0020234663 0.0045689368 0.0066259495 -0.017265285 -10.740659 0 1272500 -10.740659 -10.740659 0.00085807248 0.0017628454 0.0026462032 -0.0018348312 -10.740659 0 1272600 -10.740659 -10.740659 4.8629716e-05 5.3052075e-05 4.8992216e-05 4.3844856e-05 -10.740659 0 1272643 -10.740659 -10.740659 5.0343628e-05 3.7860349e-05 4.3905456e-05 6.926508e-05 -10.740659 0 Loop time of 3.63909 on 1 procs for 613 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7404264601 -10.7406592275 -10.7406592275 Force two-norm initial, final = 0.0547614 2.51269e-07 Force max component initial, final = 0.052776 1.82066e-07 Final line search alpha, max atom move = 1 1.82066e-07 Iterations, force evaluations = 613 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1152 | 3.1152 | 3.1152 | 0.0 | 85.60 Neigh | 0.025466 | 0.025466 | 0.025466 | 0.0 | 0.70 Comm | 0.11551 | 0.11551 | 0.11551 | 0.0 | 3.17 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.03 Other | | 0.3815 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1272643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272643 -10.743299 -10.743299 -3.7035889 1.4879588 -0.87094642 -11.727779 -10.743299 0 1272700 -10.743378 -10.743378 0.3968411 1.1664025 0.8997963 -0.87567548 -10.743378 0 1272800 -10.743381 -10.743381 0.01205986 0.047025014 -0.006825065 -0.0040203696 -10.743381 0 1272900 -10.743381 -10.743381 0.0010760377 0.0005889999 0.0012727058 0.0013664073 -10.743381 0 1273000 -10.743381 -10.743381 -0.00014913036 -0.00033348358 8.5679939e-05 -0.00019958743 -10.743381 0 1273100 -10.743381 -10.743381 -2.7525243e-05 6.8993987e-06 -2.5578365e-05 -6.3896763e-05 -10.743381 0 1273113 -10.743381 -10.743381 6.2520953e-06 -1.892892e-06 7.55992e-06 1.3089258e-05 -10.743381 0 Loop time of 2.79792 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7432987088 -10.7433809992 -10.7433809992 Force two-norm initial, final = 0.0319517 4.59045e-08 Force max component initial, final = 0.0308166 3.43958e-08 Final line search alpha, max atom move = 1 3.43958e-08 Iterations, force evaluations = 470 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3286 | 2.3286 | 2.3286 | 0.0 | 83.22 Neigh | 0.0275 | 0.0275 | 0.0275 | 0.0 | 0.98 Comm | 0.078066 | 0.078066 | 0.078066 | 0.0 | 2.79 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.03 Other | | 0.3627 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 1273113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273113 -10.743617 -10.743617 -0.54389366 -0.23563451 0.0098641607 -1.4059106 -10.743617 0 1273200 -10.743623 -10.743623 0.03946737 0.08860882 0.0033213935 0.026471897 -10.743623 0 1273300 -10.743623 -10.743623 0.0013342969 0.002571806 -0.00018151334 0.001612598 -10.743623 0 1273375 -10.743623 -10.743623 0.00017347311 -0.00013815415 0.00031223185 0.00034634164 -10.743623 0 Loop time of 1.5338 on 1 procs for 262 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.743616773 -10.7436227121 -10.7436227121 Force two-norm initial, final = 0.00423739 1.79989e-06 Force max component initial, final = 0.00369372 9.09938e-07 Final line search alpha, max atom move = 1 9.09938e-07 Iterations, force evaluations = 262 523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2673 | 1.2673 | 1.2673 | 0.0 | 82.62 Neigh | 0.021387 | 0.021387 | 0.021387 | 0.0 | 1.39 Comm | 0.049806 | 0.049806 | 0.049806 | 0.0 | 3.25 Output | 0.020434 | 0.020434 | 0.020434 | 0.0 | 1.33 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.03 Other | | 0.1744 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273375 -10.741289 -10.741289 3.018532 -1.9812186 1.1449792 9.8918354 -10.741289 0 1273400 -10.741343 -10.741343 -0.13468609 0.19196437 -0.33866693 -0.25735569 -10.741343 0 1273500 -10.741347 -10.741347 -0.024954668 -0.09152228 0.078824427 -0.062166151 -10.741347 0 1273600 -10.741347 -10.741347 -0.067343608 -0.044214847 -0.11776036 -0.040055614 -10.741347 0 1273700 -10.741347 -10.741347 0.035494523 0.028550998 -0.045623275 0.12355584 -10.741347 0 1273800 -10.741347 -10.741347 -0.0062063958 -0.012769754 -0.0019376716 -0.0039117623 -10.741347 0 1273900 -10.741347 -10.741347 -0.0071378036 -0.0092832208 1.8310543e-05 -0.0121485 -10.741347 0 1274000 -10.741347 -10.741347 -0.00041614257 -0.0010533001 0.00051985395 -0.00071498156 -10.741347 0 1274042 -10.741347 -10.741347 0.00082431557 0.00059545322 0.00053090896 0.0013465845 -10.741347 0 Loop time of 3.94937 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7412886009 -10.7413474272 -10.7413474272 Force two-norm initial, final = 0.0274003 4.17188e-06 Force max component initial, final = 0.0259881 3.53762e-06 Final line search alpha, max atom move = 1 3.53762e-06 Iterations, force evaluations = 667 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5621 | 3.5621 | 3.5621 | 0.0 | 90.19 Neigh | 0.0030992 | 0.0030992 | 0.0030992 | 0.0 | 0.08 Comm | 0.10069 | 0.10069 | 0.10069 | 0.0 | 2.55 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.021726 | 0.021726 | 0.021726 | 0.0 | 0.55 Other | | 0.2615 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1274042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274042 -10.736806 -10.736806 6.3178428 -3.4299332 2.3024939 20.080968 -10.736806 0 1274100 -10.737011 -10.737011 0.34626811 0.24220024 1.0106947 -0.21409065 -10.737011 0 1274200 -10.737014 -10.737014 0.001042206 0.023146277 0.050210121 -0.07022978 -10.737014 0 1274300 -10.737014 -10.737014 0.0091960808 0.14198407 -0.021382097 -0.093013735 -10.737014 0 1274400 -10.737015 -10.737015 0.0011142608 0.0047468495 -0.0075695033 0.006165436 -10.737015 0 1274500 -10.737015 -10.737015 -4.5112062e-05 -0.0016002727 0.0016098785 -0.00014494199 -10.737015 0 1274600 -10.737015 -10.737015 -0.0001878801 -3.9744892e-05 -0.0004756355 -4.8259905e-05 -10.737015 0 1274700 -10.737015 -10.737015 8.368031e-06 -8.1901578e-06 2.3969011e-05 9.3252401e-06 -10.737015 0 1274800 -10.737015 -10.737015 5.1096818e-07 8.4564228e-07 1.5019695e-06 -8.1470724e-07 -10.737015 0 1274900 -10.737015 -10.737015 -1.4049305e-07 -1.969637e-07 -1.4695687e-07 -7.7558573e-08 -10.737015 0 1274938 -10.737015 -10.737015 -3.0740913e-08 -1.1953385e-07 -3.0711777e-08 5.8022887e-08 -10.737015 0 Loop time of 5.34705 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.736805932 -10.7370147113 -10.7370147113 Force two-norm initial, final = 0.0551632 3.60564e-10 Force max component initial, final = 0.0527632 3.14198e-10 Final line search alpha, max atom move = 1 3.14198e-10 Iterations, force evaluations = 896 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5228 | 4.5228 | 4.5228 | 0.0 | 84.58 Neigh | 0.027759 | 0.027759 | 0.027759 | 0.0 | 0.52 Comm | 0.16594 | 0.16594 | 0.16594 | 0.0 | 3.10 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0017304 | 0.0017304 | 0.0017304 | 0.0 | 0.03 Other | | 0.6285 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1274938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274938 -10.731012 -10.731012 8.4511041 -4.4700662 2.9195426 26.903836 -10.731012 0 1275000 -10.731365 -10.731365 -0.088119463 1.239629 -0.053853019 -1.4501343 -10.731365 0 1275100 -10.731372 -10.731372 -0.038847761 0.072872938 0.025078891 -0.21449511 -10.731372 0 1275200 -10.731372 -10.731372 0.00072648107 0.0016094105 0.0024475285 -0.0018774959 -10.731372 0 1275247 -10.731372 -10.731372 -0.00016689128 0.00037988566 0.00037189064 -0.0012524501 -10.731372 0 Loop time of 1.8851 on 1 procs for 309 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7310119033 -10.7313720602 -10.7313720602 Force two-norm initial, final = 0.0737797 3.93275e-06 Force max component initial, final = 0.070707 3.29133e-06 Final line search alpha, max atom move = 1 3.29133e-06 Iterations, force evaluations = 309 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6442 | 1.6442 | 1.6442 | 0.0 | 87.22 Neigh | 0.065552 | 0.065552 | 0.065552 | 0.0 | 3.48 Comm | 0.052258 | 0.052258 | 0.052258 | 0.0 | 2.77 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.017002 | 0.017002 | 0.017002 | 0.0 | 0.90 Other | | 0.106 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 1275247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275247 -10.724742 -10.724742 9.5840408 -5.0371085 3.2265953 30.562636 -10.724742 0 1275300 -10.725177 -10.725177 -0.78242137 -0.95669563 1.076619 -2.4671875 -10.725177 0 1275400 -10.72519 -10.72519 -0.032117966 -0.010774555 0.012334904 -0.097914248 -10.72519 0 1275500 -10.725191 -10.725191 -0.10147537 -0.087295208 -0.100354 -0.11677691 -10.725191 0 1275600 -10.725191 -10.725191 0.009893225 0.06222333 -0.054413021 0.021869366 -10.725191 0 1275700 -10.725191 -10.725191 0.0023062334 0.017759146 -0.003014314 -0.0078261312 -10.725191 0 1275800 -10.725191 -10.725191 -0.01327194 -0.011657705 0.010349304 -0.038507418 -10.725191 0 1275900 -10.725191 -10.725191 -0.01441894 -0.023374646 -0.01262305 -0.0072591241 -10.725191 0 1276000 -10.725191 -10.725191 0.00020252434 0.0016727627 0.00075112852 -0.0018163182 -10.725191 0 1276020 -10.725191 -10.725191 0.00023908145 0.00023140264 0.00013776307 0.00034807865 -10.725191 0 Loop time of 4.6652 on 1 procs for 773 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7247420679 -10.7251907746 -10.7251907746 Force two-norm initial, final = 0.0837242 1.25893e-06 Force max component initial, final = 0.0803485 9.15021e-07 Final line search alpha, max atom move = 1 9.15021e-07 Iterations, force evaluations = 773 1543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7929 | 3.7929 | 3.7929 | 0.0 | 81.30 Neigh | 0.048154 | 0.048154 | 0.048154 | 0.0 | 1.03 Comm | 0.12954 | 0.12954 | 0.12954 | 0.0 | 2.78 Output | 0.016515 | 0.016515 | 0.016515 | 0.0 | 0.35 Modify | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 0.03 Other | | 0.6766 | | | 14.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3272 ave 3272 max 3272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276020 -10.728787 -10.728787 -5.2389937 -0.68512507 1.6624194 -16.694275 -10.728787 0 1276100 -10.728938 -10.728938 0.4567916 -0.10607026 0.56269462 0.91375044 -10.728938 0 1276200 -10.728939 -10.728939 -0.035361454 -0.08797263 -0.04315609 0.025044357 -10.728939 0 1276300 -10.72894 -10.72894 0.035349244 0.042750239 -0.01254049 0.075837983 -10.72894 0 1276400 -10.72894 -10.72894 0.0025616161 -0.0036932877 -0.0079115748 0.019289711 -10.72894 0 1276498 -10.72894 -10.72894 0.00047324632 0.001182471 0.00014138097 9.5886996e-05 -10.72894 0 Loop time of 2.92331 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7287868673 -10.7289401598 -10.7289401598 Force two-norm initial, final = 0.0451854 3.61026e-06 Force max component initial, final = 0.0439053 3.10915e-06 Final line search alpha, max atom move = 1 3.10915e-06 Iterations, force evaluations = 478 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3511 | 2.3511 | 2.3511 | 0.0 | 80.43 Neigh | 0.089182 | 0.089182 | 0.089182 | 0.0 | 3.05 Comm | 0.095568 | 0.095568 | 0.095568 | 0.0 | 3.27 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.021335 | 0.021335 | 0.021335 | 0.0 | 0.73 Other | | 0.366 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1276498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276498 -10.722673 -10.722673 8.939786 -5.8105015 3.8140347 28.815825 -10.722673 0 1276500 -10.722697 -10.722697 0.48204603 2.4259963 1.9949064 -2.9747646 -10.722697 0 1276600 -10.723075 -10.723075 -0.41623594 -0.94662745 0.30784639 -0.60992674 -10.723075 0 1276700 -10.72308 -10.72308 -0.14145559 -0.3350664 0.11986435 -0.20916472 -10.72308 0 1276800 -10.72308 -10.72308 0.13414943 0.11265967 0.22353935 0.06624928 -10.72308 0 1276900 -10.72308 -10.72308 -0.017292202 0.023228392 -0.04511571 -0.029989286 -10.72308 0 1277000 -10.72308 -10.72308 -0.0089365596 -0.0088098516 0.0070240169 -0.025023844 -10.72308 0 1277056 -10.72308 -10.72308 -1.7466352e-05 1.8454612e-05 -4.1094485e-05 -2.9759183e-05 -10.72308 0 Loop time of 3.38899 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7226727237 -10.723080375 -10.723080375 Force two-norm initial, final = 0.0796872 1.96456e-07 Force max component initial, final = 0.0757671 1.08082e-07 Final line search alpha, max atom move = 1 1.08082e-07 Iterations, force evaluations = 558 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.753 | 2.753 | 2.753 | 0.0 | 81.23 Neigh | 0.051459 | 0.051459 | 0.051459 | 0.0 | 1.52 Comm | 0.18371 | 0.18371 | 0.18371 | 0.0 | 5.42 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.03 Other | | 0.3995 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 1277056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277056 -10.71723 -10.71723 8.3936569 -5.3407178 3.3841794 27.137509 -10.71723 0 1277100 -10.717577 -10.717577 -0.12239133 -0.0013612241 -0.22754378 -0.13826898 -10.717577 0 1277200 -10.71759 -10.71759 -0.081899714 -0.061311657 -0.11960547 -0.064782021 -10.71759 0 1277300 -10.71759 -10.71759 -0.029967549 -0.030038037 -0.02077638 -0.039088232 -10.71759 0 1277400 -10.717591 -10.717591 -0.026017912 -0.019016745 -0.024716518 -0.034320473 -10.717591 0 1277500 -10.717591 -10.717591 0.0022770386 0.0021862685 0.0016519649 0.0029928824 -10.717591 0 1277600 -10.717591 -10.717591 0.0084104598 0.0082876398 0.0052145959 0.011729144 -10.717591 0 1277700 -10.717591 -10.717591 8.8822016e-05 0.00010005804 5.5560498e-05 0.00011084751 -10.717591 0 1277762 -10.717591 -10.717591 -1.896217e-08 -2.559191e-07 1.8989536e-07 9.1372294e-09 -10.717591 0 Loop time of 4.28339 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7172302268 -10.7175905473 -10.7175905473 Force two-norm initial, final = 0.0749425 3.23466e-08 Force max component initial, final = 0.0713801 7.38283e-09 Final line search alpha, max atom move = 0.5 3.69142e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3594 | 3.3594 | 3.3594 | 0.0 | 78.43 Neigh | 0.072969 | 0.072969 | 0.072969 | 0.0 | 1.70 Comm | 0.16087 | 0.16087 | 0.16087 | 0.0 | 3.76 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.03808 | 0.03808 | 0.03808 | 0.0 | 0.89 Other | | 0.6518 | | | 15.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 22 Dangerous builds = 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 : 1277762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277762 -10.712478 -10.712478 7.6479254 -4.3889891 3.0964537 24.236312 -10.712478 0 1277800 -10.712755 -10.712755 0.17160173 -0.015861608 0.077305875 0.45336094 -10.712755 0 1277900 -10.712765 -10.712765 0.066504021 0.072428086 0.016954091 0.11012989 -10.712765 0 1278000 -10.712766 -10.712766 0.024910549 -0.042328075 -0.0068370934 0.12389681 -10.712766 0 1278100 -10.712766 -10.712766 -0.01621142 -0.025818818 -0.015520614 -0.0072948289 -10.712766 0 1278200 -10.712766 -10.712766 -0.0018534732 -0.0021901089 -0.00087173086 -0.0024985797 -10.712766 0 1278300 -10.712766 -10.712766 -0.00011330484 -0.00023934873 -0.00022273287 0.00012216707 -10.712766 0 1278400 -10.712766 -10.712766 -4.4590568e-06 -1.069119e-05 -1.5568076e-05 1.2882096e-05 -10.712766 0 1278500 -10.712766 -10.712766 1.4647525e-07 -1.0263737e-06 2.0996627e-06 -6.3386325e-07 -10.712766 0 1278600 -10.712766 -10.712766 -2.4279215e-08 -1.3279641e-08 -6.1028087e-08 1.4700819e-09 -10.712766 0 1278644 -10.712766 -10.712766 -4.7438509e-08 9.1692576e-08 -1.8475324e-07 -4.9254867e-08 -10.712766 0 Loop time of 5.27868 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7124780983 -10.7127656397 -10.7127656397 Force two-norm initial, final = 0.0667733 5.67908e-10 Force max component initial, final = 0.0637711 4.86256e-10 Final line search alpha, max atom move = 1 4.86256e-10 Iterations, force evaluations = 882 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5572 | 4.5572 | 4.5572 | 0.0 | 86.33 Neigh | 0.069796 | 0.069796 | 0.069796 | 0.0 | 1.32 Comm | 0.2074 | 0.2074 | 0.2074 | 0.0 | 3.93 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0017164 | 0.0017164 | 0.0017164 | 0.0 | 0.03 Other | | 0.4423 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 1278644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278644 -10.708576 -10.708576 6.2711143 -3.8996529 2.3068948 20.406101 -10.708576 0 1278700 -10.708772 -10.708772 0.074123567 -0.46789026 0.83511644 -0.14485548 -10.708772 0 1278800 -10.708776 -10.708776 0.13249319 -0.049606047 0.34140902 0.10567658 -10.708776 0 1278900 -10.708777 -10.708777 -0.18019039 -0.33172378 0.042964305 -0.25181171 -10.708777 0 1279000 -10.708778 -10.708778 -0.053287397 -0.23448792 0.19193456 -0.11730883 -10.708778 0 1279100 -10.708778 -10.708778 0.0054170908 0.01965756 -0.003608288 0.00020200033 -10.708778 0 1279200 -10.708778 -10.708778 0.00060065661 0.0084706204 -0.015299301 0.0086306508 -10.708778 0 1279300 -10.708778 -10.708778 0.0010054179 -0.0026714072 0.0032931879 0.0023944731 -10.708778 0 1279350 -10.708778 -10.708778 -3.0628151e-06 -1.4391287e-06 -3.0472669e-06 -4.7020497e-06 -10.708778 0 Loop time of 4.24884 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7085757224 -10.708778094 -10.708778094 Force two-norm initial, final = 0.0562 5.21026e-07 Force max component initial, final = 0.0537104 1.13724e-07 Final line search alpha, max atom move = 0.5 5.68622e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6276 | 3.6276 | 3.6276 | 0.0 | 85.38 Neigh | 0.048246 | 0.048246 | 0.048246 | 0.0 | 1.14 Comm | 0.16024 | 0.16024 | 0.16024 | 0.0 | 3.77 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.0013769 | 0.0013769 | 0.0013769 | 0.0 | 0.03 Other | | 0.4111 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279350 -10.705596 -10.705596 5.2148872 -2.8119184 1.9459026 16.510677 -10.705596 0 1279400 -10.705718 -10.705718 0.28604985 0.27382584 0.33857755 0.24574616 -10.705718 0 1279500 -10.705721 -10.705721 0.2565563 -0.060128748 0.70481656 0.12498109 -10.705721 0 1279600 -10.705722 -10.705722 0.16157412 0.042951956 0.50961417 -0.067843765 -10.705722 0 1279700 -10.705723 -10.705723 0.027580424 -0.15287764 0.20519219 0.03042672 -10.705723 0 1279800 -10.705724 -10.705724 -0.016332136 0.0023662611 -0.013106974 -0.038255695 -10.705724 0 1279891 -10.705724 -10.705724 0.00044963221 0.00031380991 0.00016855686 0.00086652986 -10.705724 0 Loop time of 3.26441 on 1 procs for 541 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7055959996 -10.7057241122 -10.7057241122 Force two-norm initial, final = 0.0452789 2.85379e-06 Force max component initial, final = 0.0434693 2.28138e-06 Final line search alpha, max atom move = 1 2.28138e-06 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8037 | 2.8037 | 2.8037 | 0.0 | 85.89 Neigh | 0.0063937 | 0.0063937 | 0.0063937 | 0.0 | 0.20 Comm | 0.13362 | 0.13362 | 0.13362 | 0.0 | 4.09 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.03 Other | | 0.3194 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279891 -10.703565 -10.703565 3.779926 -1.7073019 1.4132557 11.633824 -10.703565 0 1279900 -10.703612 -10.703612 -1.1926914 0.064542463 -7.4397427 3.7971262 -10.703612 0 1280000 -10.703629 -10.703629 -0.20784199 -0.4384928 0.13086386 -0.31589703 -10.703629 0 1280100 -10.703629 -10.703629 -0.0045988843 0.048826208 -0.011745269 -0.050877592 -10.703629 0 1280200 -10.703629 -10.703629 0.0007366254 0.0020249808 -0.00079721077 0.00098210612 -10.703629 0 1280254 -10.703629 -10.703629 -0.00037553517 -0.001222437 0.0004524581 -0.00035662664 -10.703629 0 Loop time of 2.20656 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 = -10.703564631 -10.7036294693 -10.7036294693 Force two-norm initial, final = 0.0318042 3.61592e-06 Force max component initial, final = 0.0306367 3.2198e-06 Final line search alpha, max atom move = 1 3.2198e-06 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8286 | 1.8286 | 1.8286 | 0.0 | 82.87 Neigh | 0.026793 | 0.026793 | 0.026793 | 0.0 | 1.21 Comm | 0.033746 | 0.033746 | 0.033746 | 0.0 | 1.53 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.03 Other | | 0.3165 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280254 -10.702469 -10.702469 1.6291407 -1.1766131 0.24367214 5.8203631 -10.702469 0 1280300 -10.702485 -10.702485 0.065362023 -0.0098626379 0.13727297 0.068675735 -10.702485 0 1280400 -10.702486 -10.702486 0.12454235 0.29937023 0.19097649 -0.11671966 -10.702486 0 1280500 -10.702486 -10.702486 0.022739265 0.048972099 -1.1914763e-05 0.01925761 -10.702486 0 1280600 -10.702487 -10.702487 0.030486822 0.073719081 -0.028595806 0.046337192 -10.702487 0 1280700 -10.702487 -10.702487 -0.00012399442 0.011858681 -0.011839709 -0.00039095512 -10.702487 0 1280800 -10.702487 -10.702487 -0.0025860895 -0.0013017976 -0.0025297987 -0.003926672 -10.702487 0 1280900 -10.702487 -10.702487 0.00062024004 0.0021195066 -0.00061837373 0.00035958723 -10.702487 0 1280986 -10.702487 -10.702487 -1.4551349e-06 -3.583954e-05 -3.6044867e-05 6.7519002e-05 -10.702487 0 Loop time of 4.37385 on 1 procs for 732 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7024685053 -10.7024866075 -10.7024866075 Force two-norm initial, final = 0.0160038 3.33711e-07 Force max component initial, final = 0.01533 1.77834e-07 Final line search alpha, max atom move = 0.5 8.8917e-08 Iterations, force evaluations = 732 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7842 | 3.7842 | 3.7842 | 0.0 | 86.52 Neigh | 0.022572 | 0.022572 | 0.022572 | 0.0 | 0.52 Comm | 0.026159 | 0.026159 | 0.026159 | 0.0 | 0.60 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.021824 | 0.021824 | 0.021824 | 0.0 | 0.50 Other | | 0.5189 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280986 -10.702295 -10.702295 0.10511851 -0.3634607 0.039179683 0.63963653 -10.702295 0 1281000 -10.702296 -10.702296 0.25489136 0.05552178 0.54743253 0.16171978 -10.702296 0 1281100 -10.702296 -10.702296 0.066115062 0.070619277 0.10359219 0.024133716 -10.702296 0 1281200 -10.702296 -10.702296 -9.369524e-05 -0.00054377077 -0.00023625132 0.00049893637 -10.702296 0 1281300 -10.702296 -10.702296 -1.1470916e-06 2.7075792e-06 1.3391204e-06 -7.4879745e-06 -10.702296 0 Loop time of 1.88041 on 1 procs for 314 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7022946799 -10.7022963308 -10.7022963308 Force two-norm initial, final = 0.00217253 4.3589e-08 Force max component initial, final = 0.00168485 1.97238e-08 Final line search alpha, max atom move = 1 1.97238e-08 Iterations, force evaluations = 314 627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7002 | 1.7002 | 1.7002 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027296 | 0.027296 | 0.027296 | 0.0 | 1.45 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.03 Other | | 0.1522 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281300 -10.703056 -10.703056 -1.3004768 0.53306028 -0.27972403 -4.1547668 -10.703056 0 1281400 -10.703065 -10.703065 0.0093671959 0.0016214131 0.022852824 0.003627351 -10.703065 0 1281500 -10.703065 -10.703065 -0.0037382542 0.002279163 -0.0053107979 -0.0081831276 -10.703065 0 1281600 -10.703065 -10.703065 6.5743005e-05 -0.00035927097 0.00018694791 0.00036955208 -10.703065 0 Loop time of 1.79614 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 = -10.7030564987 -10.7030651127 -10.7030651127 Force two-norm initial, final = 0.0112742 1.49425e-06 Force max component initial, final = 0.010944 9.73436e-07 Final line search alpha, max atom move = 1 9.73436e-07 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5756 | 1.5756 | 1.5756 | 0.0 | 87.72 Neigh | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.06 Comm | 0.051482 | 0.051482 | 0.051482 | 0.0 | 2.87 Output | 0.01639 | 0.01639 | 0.01639 | 0.0 | 0.91 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.03 Other | | 0.151 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1281600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281600 -10.70476 -10.70476 -2.5707596 1.5147143 -0.74051122 -8.4864819 -10.70476 0 1281700 -10.704798 -10.704798 -0.004926208 -0.16231313 0.16177735 -0.014242842 -10.704798 0 1281800 -10.704798 -10.704798 0.0053158288 -0.028687391 -0.064721962 0.10935684 -10.704798 0 1281900 -10.704798 -10.704798 -0.0080324192 -0.014718656 0.03698606 -0.046364661 -10.704798 0 1282000 -10.704799 -10.704799 -0.0060765117 0.061912243 -0.023736221 -0.056405557 -10.704799 0 1282100 -10.704799 -10.704799 0.0061082263 0.0011143677 0.021377664 -0.0041673528 -10.704799 0 1282200 -10.704799 -10.704799 0.0012128921 0.0016347299 -0.00032493413 0.0023288805 -10.704799 0 1282223 -10.704799 -10.704799 9.5237984e-05 0.00051559354 -0.0008518136 0.00062193401 -10.704799 0 Loop time of 3.75356 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7047604526 -10.7047985188 -10.7047985188 Force two-norm initial, final = 0.0232663 3.98684e-06 Force max component initial, final = 0.0223528 2.24336e-06 Final line search alpha, max atom move = 1 2.24336e-06 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1271 | 3.1271 | 3.1271 | 0.0 | 83.31 Neigh | 0.0042822 | 0.0042822 | 0.0042822 | 0.0 | 0.11 Comm | 0.16542 | 0.16542 | 0.16542 | 0.0 | 4.41 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.0012257 | 0.0012257 | 0.0012257 | 0.0 | 0.03 Other | | 0.4553 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1282223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282223 -10.707386 -10.707386 -4.0571605 2.2582709 -1.4321491 -12.997603 -10.707386 0 1282300 -10.707474 -10.707474 -0.00497903 -0.19696022 1.0017182 -0.81969512 -10.707474 0 1282400 -10.707476 -10.707476 0.10306519 0.12571563 0.049577182 0.13390277 -10.707476 0 1282500 -10.707476 -10.707476 -0.019911809 -0.084748278 0.016140222 0.0088726301 -10.707476 0 1282600 -10.707476 -10.707476 7.720869e-05 -9.2705404e-05 -0.00073599152 0.001060323 -10.707476 0 1282700 -10.707476 -10.707476 -0.00015636371 -0.00014238877 9.7220229e-05 -0.00042392261 -10.707476 0 1282800 -10.707476 -10.707476 -7.3220892e-06 -7.123377e-08 -2.9654757e-05 7.7597232e-06 -10.707476 0 1282880 -10.707476 -10.707476 1.1649901e-09 -4.4789689e-07 7.3333279e-07 -2.8194093e-07 -10.707476 0 Loop time of 3.9584 on 1 procs for 657 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7073861112 -10.7074756959 -10.7074756959 Force two-norm initial, final = 0.0356754 2.51433e-09 Force max component initial, final = 0.0342305 1.93098e-09 Final line search alpha, max atom move = 1 1.93098e-09 Iterations, force evaluations = 657 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3584 | 3.3584 | 3.3584 | 0.0 | 84.84 Neigh | 0.0054493 | 0.0054493 | 0.0054493 | 0.0 | 0.14 Comm | 0.23589 | 0.23589 | 0.23589 | 0.0 | 5.96 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.021662 | 0.021662 | 0.021662 | 0.0 | 0.55 Other | | 0.3369 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1282880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282880 -10.710927 -10.710927 -5.1582948 3.4199715 -1.8476611 -17.047195 -10.710927 0 1282900 -10.711064 -10.711064 0.0647601 -0.16524111 0.21256814 0.14695327 -10.711064 0 1283000 -10.711083 -10.711083 0.0060196571 0.0064598728 0.020524075 -0.008924976 -10.711083 0 1283100 -10.711083 -10.711083 -0.0016735075 0.000544343 -0.0035784895 -0.001986376 -10.711083 0 1283200 -10.711083 -10.711083 0.0030949052 0.002784436 0.0014763684 0.0050239112 -10.711083 0 1283300 -10.711083 -10.711083 0.00022839367 -0.00036799499 0.00058071859 0.00047245741 -10.711083 0 1283400 -10.711083 -10.711083 -6.0858109e-05 -0.00023186479 0.0008169631 -0.00076767264 -10.711083 0 1283458 -10.711083 -10.711083 -1.0457302e-05 -1.8262115e-05 -5.6453058e-05 4.3343265e-05 -10.711083 0 Loop time of 3.47838 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7109265932 -10.7110829386 -10.7110829386 Force two-norm initial, final = 0.0469982 2.4313e-07 Force max component initial, final = 0.0448867 1.48614e-07 Final line search alpha, max atom move = 1 1.48614e-07 Iterations, force evaluations = 578 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0772 | 3.0772 | 3.0772 | 0.0 | 88.47 Neigh | 0.0063844 | 0.0063844 | 0.0063844 | 0.0 | 0.18 Comm | 0.078218 | 0.078218 | 0.078218 | 0.0 | 2.25 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.03 Other | | 0.3153 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1283458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283458 -10.715327 -10.715327 -6.6136714 3.496773 -2.4812687 -20.856519 -10.715327 0 1283500 -10.715544 -10.715544 -0.9842985 -0.10765765 -1.2396531 -1.6055847 -10.715544 0 1283600 -10.715556 -10.715556 -0.14946942 -0.73952701 0.57508071 -0.28396197 -10.715556 0 1283700 -10.715561 -10.715561 0.39192938 0.61234507 0.34507109 0.21837199 -10.715561 0 1283800 -10.715563 -10.715563 -0.33184333 -0.42113553 -0.42068045 -0.15371402 -10.715563 0 1283900 -10.715565 -10.715565 -0.0031930613 -0.0073514154 -0.014206246 0.011978477 -10.715565 0 1284000 -10.715565 -10.715565 -0.00016231978 -1.4949879e-05 0.00052736746 -0.00099937693 -10.715565 0 1284100 -10.715565 -10.715565 -1.1435215e-05 9.4554502e-06 -1.4557741e-05 -2.9203354e-05 -10.715565 0 1284170 -10.715565 -10.715565 2.5937435e-07 -1.6230743e-06 -2.6730462e-07 2.6685019e-06 -10.715565 0 Loop time of 4.30332 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7153274298 -10.7155648683 -10.7155648683 Force two-norm initial, final = 0.0572468 8.54304e-09 Force max component initial, final = 0.0549034 7.02481e-09 Final line search alpha, max atom move = 0.5 3.51241e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6274 | 3.6274 | 3.6274 | 0.0 | 84.29 Neigh | 0.065675 | 0.065675 | 0.065675 | 0.0 | 1.53 Comm | 0.1278 | 0.1278 | 0.1278 | 0.0 | 2.97 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.021826 | 0.021826 | 0.021826 | 0.0 | 0.51 Other | | 0.4604 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 1284170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284170 -10.720486 -10.720486 -7.5375323 4.0800043 -2.9237372 -23.768864 -10.720486 0 1284200 -10.720778 -10.720778 0.20332211 0.18746124 3.7412467 -3.3187416 -10.720778 0 1284300 -10.720798 -10.720798 -0.032097347 -0.048159001 0.094998163 -0.1431312 -10.720798 0 1284400 -10.720799 -10.720799 0.084826963 0.12457155 0.077460266 0.052449075 -10.720799 0 1284500 -10.720799 -10.720799 0.013344372 0.025255975 -0.0002281795 0.015005321 -10.720799 0 1284600 -10.720799 -10.720799 -0.0052503206 -0.01127395 -0.019397275 0.014920263 -10.720799 0 1284700 -10.720799 -10.720799 -0.025525076 -0.024787617 -0.013694421 -0.038093191 -10.720799 0 1284800 -10.720799 -10.720799 0.0035736009 0.012620853 0.0077843482 -0.0096843986 -10.720799 0 1284900 -10.720799 -10.720799 0.0013470443 0.0024663383 0.00028880932 0.0012859854 -10.720799 0 1285000 -10.720799 -10.720799 0.0011591387 0.0018523623 0.00015518321 0.0014698706 -10.720799 0 1285100 -10.720799 -10.720799 -0.00059180415 -0.0020954366 0.00050634211 -0.00018631802 -10.720799 0 1285189 -10.720799 -10.720799 -6.4345367e-05 -2.7715152e-05 -9.9865818e-05 -6.5455131e-05 -10.720799 0 Loop time of 6.17455 on 1 procs for 1019 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7204863904 -10.7207991002 -10.7207991002 Force two-norm initial, final = 0.0653132 3.26648e-07 Force max component initial, final = 0.0625505 2.62734e-07 Final line search alpha, max atom move = 1 2.62734e-07 Iterations, force evaluations = 1019 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2249 | 5.2249 | 5.2249 | 0.0 | 84.62 Neigh | 0.090261 | 0.090261 | 0.090261 | 0.0 | 1.46 Comm | 0.15945 | 0.15945 | 0.15945 | 0.0 | 2.58 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.01 Modify | 0.022374 | 0.022374 | 0.022374 | 0.0 | 0.36 Other | | 0.6773 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1285189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285189 -10.726178 -10.726178 -7.8859409 4.9209473 -3.164512 -25.414258 -10.726178 0 1285200 -10.726469 -10.726469 -1.3831379 -2.3088069 -0.70259277 -1.138014 -10.726469 0 1285300 -10.726538 -10.726538 0.17765684 0.35311261 -0.13137988 0.31123779 -10.726538 0 1285400 -10.726539 -10.726539 0.20778238 0.40767871 -0.13565007 0.35131849 -10.726539 0 1285500 -10.72654 -10.72654 0.044398799 0.031940561 0.065100545 0.036155289 -10.72654 0 1285600 -10.726541 -10.726541 -0.10742127 0.072429697 -0.24522206 -0.14947146 -10.726541 0 1285700 -10.726541 -10.726541 -0.0034789346 -0.007969747 -0.00047529 -0.0019917669 -10.726541 0 1285800 -10.726541 -10.726541 -6.0446513e-05 0.00014025428 -1.0829505e-05 -0.00031076432 -10.726541 0 1285873 -10.726541 -10.726541 2.1546031e-05 -6.3973591e-06 4.3702955e-05 2.7332498e-05 -10.726541 0 Loop time of 4.12629 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 = -10.7261782444 -10.7265407431 -10.7265407431 Force two-norm initial, final = 0.0701083 1.36948e-07 Force max component initial, final = 0.0668573 1.14937e-07 Final line search alpha, max atom move = 1 1.14937e-07 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4277 | 3.4277 | 3.4277 | 0.0 | 83.07 Neigh | 0.026779 | 0.026779 | 0.026779 | 0.0 | 0.65 Comm | 0.2044 | 0.2044 | 0.2044 | 0.0 | 4.95 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.017601 | 0.017601 | 0.017601 | 0.0 | 0.43 Other | | 0.4495 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1285873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285873 -10.732038 -10.732038 -7.9101975 5.0774145 -3.3700959 -25.437911 -10.732038 0 1285900 -10.732374 -10.732374 -0.49315766 0.039075353 -0.60367885 -0.91486947 -10.732374 0 1286000 -10.732405 -10.732405 -0.12343637 0.16326826 -0.38024845 -0.15332891 -10.732405 0 1286100 -10.732405 -10.732405 -0.060968441 -0.10180296 -0.16622204 0.085119673 -10.732405 0 1286200 -10.732405 -10.732405 -0.051720231 -0.10479903 -0.050292169 -6.9496493e-05 -10.732405 0 1286300 -10.732405 -10.732405 -0.00020662246 -0.00059616246 -0.0005904196 0.00056671467 -10.732405 0 1286400 -10.732405 -10.732405 3.3377157e-05 0.00026827451 -0.00051686116 0.00034871812 -10.732405 0 1286500 -10.732405 -10.732405 0.00012398352 -0.00018047496 0.00026107767 0.00029134784 -10.732405 0 1286579 -10.732405 -10.732405 1.273245e-07 -3.3770681e-07 8.0198991e-07 -8.2309581e-08 -10.732405 0 Loop time of 4.31078 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7320375508 -10.7324050164 -10.7324050164 Force two-norm initial, final = 0.0703221 1.4321e-08 Force max component initial, final = 0.0668957 3.834e-09 Final line search alpha, max atom move = 0.5 1.917e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6287 | 3.6287 | 3.6287 | 0.0 | 84.18 Neigh | 0.051745 | 0.051745 | 0.051745 | 0.0 | 1.20 Comm | 0.1075 | 0.1075 | 0.1075 | 0.0 | 2.49 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.021826 | 0.021826 | 0.021826 | 0.0 | 0.51 Other | | 0.5007 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 1286579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286579 -10.737485 -10.737485 -7.2663422 4.6795206 -3.3580585 -23.120489 -10.737485 0 1286600 -10.737758 -10.737758 -0.35415339 -0.53009168 -3.5647292 3.0323607 -10.737758 0 1286700 -10.737791 -10.737791 1.0973188 0.85438067 0.81476559 1.6228101 -10.737791 0 1286800 -10.737791 -10.737791 -0.11321437 -0.11769536 -0.089123857 -0.13282388 -10.737791 0 1286900 -10.737791 -10.737791 0.071508056 0.085313518 0.062630032 0.066580617 -10.737791 0 1287000 -10.737791 -10.737791 0.0042233418 -0.013983285 0.016545963 0.010107348 -10.737791 0 1287100 -10.737791 -10.737791 0.013433411 0.010635901 0.016464405 0.013199928 -10.737791 0 1287200 -10.737791 -10.737791 0.00033873496 0.00068857454 -0.00047194851 0.00079957885 -10.737791 0 1287300 -10.737791 -10.737791 0.0019711383 0.0018895186 0.0020067895 0.0020171068 -10.737791 0 1287370 -10.737791 -10.737791 0.0013521585 0.00092367625 0.00084516133 0.0022876379 -10.737791 0 Loop time of 4.78492 on 1 procs for 791 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7374851533 -10.7377913886 -10.7377913886 Force two-norm initial, final = 0.0640626 6.9216e-06 Force max component initial, final = 0.0607804 6.01436e-06 Final line search alpha, max atom move = 1 6.01436e-06 Iterations, force evaluations = 791 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.989 | 3.989 | 3.989 | 0.0 | 83.37 Neigh | 0.026947 | 0.026947 | 0.026947 | 0.0 | 0.56 Comm | 0.25757 | 0.25757 | 0.25757 | 0.0 | 5.38 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0015347 | 0.0015347 | 0.0015347 | 0.0 | 0.03 Other | | 0.5096 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 1287370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287370 -10.741762 -10.741762 -5.5749807 4.0947241 -3.0292367 -17.790429 -10.741762 0 1287400 -10.741928 -10.741928 0.49084059 0.68225111 1.373846 -0.58357536 -10.741928 0 1287500 -10.741944 -10.741944 -0.47967892 -1.2513875 0.25883169 -0.44648099 -10.741944 0 1287600 -10.741945 -10.741945 -0.071368005 -0.079611624 -0.095431809 -0.039060582 -10.741945 0 1287700 -10.741945 -10.741945 -0.010796221 -0.0063304889 -0.017318322 -0.008739851 -10.741945 0 1287800 -10.741945 -10.741945 0.00057483433 0.00012014137 0.00076979485 0.00083456679 -10.741945 0 1287900 -10.741945 -10.741945 -0.00020905909 0.00027437689 -0.00068070157 -0.00022085258 -10.741945 0 1288000 -10.741945 -10.741945 4.8670746e-08 -6.1087688e-07 8.3765703e-07 -8.0767907e-08 -10.741945 0 1288037 -10.741945 -10.741945 -2.7180059e-06 -3.233476e-07 -3.8005737e-06 -4.0300964e-06 -10.741945 0 Loop time of 4.02829 on 1 procs for 667 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7417619068 -10.7419452235 -10.7419452235 Force two-norm initial, final = 0.0497531 1.46952e-08 Force max component initial, final = 0.0467543 1.05921e-08 Final line search alpha, max atom move = 1 1.05921e-08 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3923 | 3.3923 | 3.3923 | 0.0 | 84.21 Neigh | 0.064507 | 0.064507 | 0.064507 | 0.0 | 1.60 Comm | 0.22424 | 0.22424 | 0.22424 | 0.0 | 5.57 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0013604 | 0.0013604 | 0.0013604 | 0.0 | 0.03 Other | | 0.3456 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1288037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288037 -10.744052 -10.744052 -2.9010295 2.9944487 -2.3373589 -9.3601784 -10.744052 0 1288100 -10.744106 -10.744106 -0.082497144 -0.14290621 -0.37046654 0.26588132 -10.744106 0 1288200 -10.744107 -10.744107 0.0032401017 0.039186241 0.011479467 -0.040945402 -10.744107 0 1288300 -10.744107 -10.744107 -0.014683117 -0.0080991935 -0.04979258 0.013842422 -10.744107 0 1288400 -10.744107 -10.744107 0.030487702 0.027649349 0.029374412 0.034439345 -10.744107 0 1288500 -10.744107 -10.744107 -0.00021701405 -0.00062465197 -0.00063503987 0.00060864971 -10.744107 0 1288600 -10.744107 -10.744107 0.00014702682 0.00013737579 0.00013506149 0.00016864316 -10.744107 0 1288700 -10.744107 -10.744107 1.4311498e-05 1.8234235e-05 3.4017827e-05 -9.3175686e-06 -10.744107 0 1288743 -10.744107 -10.744107 -1.4427243e-09 -3.3548854e-08 2.4746344e-08 4.4743365e-09 -10.744107 0 Loop time of 4.23763 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7440524641 -10.7441069585 -10.7441069585 Force two-norm initial, final = 0.0271652 5.03479e-09 Force max component initial, final = 0.0245936 1.17989e-09 Final line search alpha, max atom move = 0.5 5.89946e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6623 | 3.6623 | 3.6623 | 0.0 | 86.42 Neigh | 0.024632 | 0.024632 | 0.024632 | 0.0 | 0.58 Comm | 0.086436 | 0.086436 | 0.086436 | 0.0 | 2.04 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 0.03 Other | | 0.4625 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1288743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288743 -10.743763 -10.743763 0.51960515 1.4460902 -1.3252361 1.4379614 -10.743763 0 1288800 -10.74377 -10.74377 -0.098896739 -0.064434451 -0.098657395 -0.13359837 -10.74377 0 1288900 -10.74377 -10.74377 0.012025528 0.023790894 0.013558717 -0.001273026 -10.74377 0 1289000 -10.74377 -10.74377 0.0021444599 -0.0027868372 0.0041456941 0.0050745228 -10.74377 0 1289100 -10.74377 -10.74377 -0.0025620691 0.0023880013 -0.0033534278 -0.0067207806 -10.74377 0 1289200 -10.74377 -10.74377 -0.0004476309 -0.0010344143 0.0012214525 -0.001529931 -10.74377 0 1289300 -10.74377 -10.74377 -8.8493941e-05 -0.00013410211 -0.00013430214 2.9224249e-06 -10.74377 0 1289396 -10.74377 -10.74377 -2.3402711e-06 -7.5257758e-06 4.2791727e-06 -3.7742103e-06 -10.74377 0 Loop time of 3.91387 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.743763499 -10.7437703525 -10.7437703525 Force two-norm initial, final = 0.00672322 3.81227e-08 Force max component initial, final = 0.00379913 1.97713e-08 Final line search alpha, max atom move = 1 1.97713e-08 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4 | 3.4 | 3.4 | 0.0 | 86.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12051 | 0.12051 | 0.12051 | 0.0 | 3.08 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0013111 | 0.0013111 | 0.0013111 | 0.0 | 0.03 Other | | 0.3919 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289396 -10.740823 -10.740823 4.1261533 -0.3289515 -0.1672578 12.874669 -10.740823 0 1289400 -10.740842 -10.740842 -9.1084121 -15.153508 -17.085378 4.9136496 -10.740842 0 1289500 -10.740912 -10.740912 -0.02313354 0.13165338 0.20690212 -0.40795612 -10.740912 0 1289600 -10.740913 -10.740913 0.038321053 0.12234825 0.13145187 -0.13883696 -10.740913 0 1289700 -10.740914 -10.740914 -0.03996601 0.062036062 -0.01361896 -0.16831513 -10.740914 0 1289800 -10.740914 -10.740914 0.039712925 -0.017655711 0.025616458 0.11117803 -10.740914 0 1289900 -10.740914 -10.740914 0.0018435865 -0.0056842106 -0.021911942 0.033126913 -10.740914 0 1290000 -10.740914 -10.740914 -0.002634048 -0.0018238709 -0.012578754 0.0065004806 -10.740914 0 1290100 -10.740914 -10.740914 -0.0015438295 0.0064166955 -0.017218805 0.0061706211 -10.740914 0 1290200 -10.740914 -10.740914 0.00031607641 -0.00040217042 0.0010902049 0.00026019474 -10.740914 0 1290229 -10.740914 -10.740914 -0.00025234097 -0.00041616621 -7.6413612e-05 -0.0002644431 -10.740914 0 Loop time of 5.03845 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7408233043 -10.7409143861 -10.7409143861 Force two-norm initial, final = 0.0347245 1.63191e-06 Force max component initial, final = 0.0338247 1.09359e-06 Final line search alpha, max atom move = 1 1.09359e-06 Iterations, force evaluations = 833 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4018 | 4.4018 | 4.4018 | 0.0 | 87.36 Neigh | 0.024606 | 0.024606 | 0.024606 | 0.0 | 0.49 Comm | 0.15266 | 0.15266 | 0.15266 | 0.0 | 3.03 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0016484 | 0.0016484 | 0.0016484 | 0.0 | 0.03 Other | | 0.4574 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 1290229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290229 -10.735753 -10.735753 7.0309134 -2.0598507 0.68691567 22.465675 -10.735753 0 1290300 -10.736014 -10.736014 0.059091907 -0.059650664 0.12131228 0.11561411 -10.736014 0 1290400 -10.736017 -10.736017 0.033680534 0.20011465 -0.097021195 -0.0020518545 -10.736017 0 1290500 -10.736018 -10.736018 0.01679113 0.020922382 0.001066093 0.028384914 -10.736018 0 1290600 -10.736018 -10.736018 0.0075985736 -0.0020698697 0.019159547 0.0057060431 -10.736018 0 1290700 -10.736018 -10.736018 0.0001526109 0.0021178936 0.00092155016 -0.002581611 -10.736018 0 1290800 -10.736018 -10.736018 -0.0012142116 -0.0014428583 -0.0014066001 -0.00079317639 -10.736018 0 1290851 -10.736018 -10.736018 0.00081757825 0.00064271625 6.2254737e-05 0.0017477638 -10.736018 0 Loop time of 3.7493 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7357533645 -10.7360175927 -10.7360175927 Force two-norm initial, final = 0.0608018 4.91993e-06 Force max component initial, final = 0.0590313 4.59209e-06 Final line search alpha, max atom move = 1 4.59209e-06 Iterations, force evaluations = 622 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2418 | 3.2418 | 3.2418 | 0.0 | 86.46 Neigh | 0.0043411 | 0.0043411 | 0.0043411 | 0.0 | 0.12 Comm | 0.15696 | 0.15696 | 0.15696 | 0.0 | 4.19 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.03 Other | | 0.3448 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290851 -10.72941 -10.72941 9.1539889 -3.3533077 1.4619051 29.353369 -10.72941 0 1290900 -10.729829 -10.729829 -0.05922272 0.36258582 -0.70922825 0.16897427 -10.729829 0 1291000 -10.729836 -10.729836 -0.20083816 0.12196644 -0.51907626 -0.20540465 -10.729836 0 1291100 -10.729838 -10.729838 0.26332871 0.23357626 0.15441742 0.40199245 -10.729838 0 1291200 -10.729839 -10.729839 -0.084074477 -0.19377402 0.0011395409 -0.059588949 -10.729839 0 1291300 -10.72984 -10.72984 0.019645092 0.043090118 0.077528089 -0.06168293 -10.72984 0 1291400 -10.72984 -10.72984 -0.10852264 -0.11205361 -0.18619193 -0.02732238 -10.72984 0 1291500 -10.72984 -10.72984 -0.044830764 0.00017655602 -0.051095275 -0.083573572 -10.72984 0 1291600 -10.72984 -10.72984 -0.018520124 -0.018468891 -0.021065687 -0.016025793 -10.72984 0 1291664 -10.72984 -10.72984 4.7866665e-05 5.187545e-05 6.1381421e-05 3.0343123e-05 -10.72984 0 Loop time of 4.94185 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7294099033 -10.7298402467 -10.7298402467 Force two-norm initial, final = 0.079639 2.36965e-07 Force max component initial, final = 0.0771502 1.61377e-07 Final line search alpha, max atom move = 1 1.61377e-07 Iterations, force evaluations = 813 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2744 | 4.2744 | 4.2744 | 0.0 | 86.49 Neigh | 0.050593 | 0.050593 | 0.050593 | 0.0 | 1.02 Comm | 0.14806 | 0.14806 | 0.14806 | 0.0 | 3.00 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.022022 | 0.022022 | 0.022022 | 0.0 | 0.45 Other | | 0.4465 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1291664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291664 -10.722631 -10.722631 9.9583215 -4.1729956 1.6866205 32.361339 -10.722631 0 1291700 -10.723111 -10.723111 1.4833012 1.0779776 0.20898911 3.162937 -10.723111 0 1291800 -10.723128 -10.723128 0.52526803 -0.060913571 1.2590062 0.37771145 -10.723128 0 1291900 -10.723142 -10.723142 0.23063469 0.46819232 1.1194345 -0.89572274 -10.723142 0 1292000 -10.723152 -10.723152 0.003667808 0.0067365876 -0.00066417307 0.0049310093 -10.723152 0 1292100 -10.723152 -10.723152 -0.026163255 -0.01285067 -0.028845814 -0.036793282 -10.723152 0 1292200 -10.723152 -10.723152 0.0048456576 0.0043217744 0.0025376492 0.0076775491 -10.723152 0 1292300 -10.723152 -10.723152 -3.610876e-05 -4.1946079e-05 -2.6968181e-05 -3.9412021e-05 -10.723152 0 1292376 -10.723152 -10.723152 -4.2730096e-06 -3.5642378e-06 -4.5522289e-06 -4.7025623e-06 -10.723152 0 Loop time of 4.33837 on 1 procs for 712 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7226314645 -10.7231517617 -10.7231517617 Force two-norm initial, final = 0.08797 8.69567e-08 Force max component initial, final = 0.0850864 2.01507e-08 Final line search alpha, max atom move = 0.5 1.00754e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6305 | 3.6305 | 3.6305 | 0.0 | 83.68 Neigh | 0.052523 | 0.052523 | 0.052523 | 0.0 | 1.21 Comm | 0.16078 | 0.16078 | 0.16078 | 0.0 | 3.71 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.017628 | 0.017628 | 0.017628 | 0.0 | 0.41 Other | | 0.4767 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 1292376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292376 -10.716057 -10.716057 9.9802505 -4.7926515 1.8694585 32.863945 -10.716057 0 1292400 -10.716528 -10.716528 2.7847859 4.9552936 3.7783487 -0.3792845 -10.716528 0 1292500 -10.716581 -10.716581 -0.077945489 -0.10975994 -0.24571626 0.12163974 -10.716581 0 1292600 -10.716581 -10.716581 0.0081702508 -0.049421535 0.041610057 0.032322231 -10.716581 0 1292700 -10.716581 -10.716581 0.069322845 0.095055395 0.05497607 0.05793707 -10.716581 0 1292800 -10.716581 -10.716581 0.030010185 0.040807238 0.019415468 0.029807849 -10.716581 0 1292900 -10.716581 -10.716581 0.00058805428 0.0084165599 -0.0001848086 -0.0064675885 -10.716581 0 1293000 -10.716581 -10.716581 -0.0065817905 -0.0035294813 -0.0068840914 -0.0093317989 -10.716581 0 1293082 -10.716581 -10.716581 1.2596942e-07 1.239227e-06 -4.5006249e-07 -4.1125623e-07 -10.716581 0 Loop time of 4.30233 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7160572518 -10.7165813452 -10.7165813452 Force two-norm initial, final = 0.0895069 2.89038e-07 Force max component initial, final = 0.0864431 6.01642e-08 Final line search alpha, max atom move = 0.5 3.00821e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.727 | 3.727 | 3.727 | 0.0 | 86.63 Neigh | 0.067185 | 0.067185 | 0.067185 | 0.0 | 1.56 Comm | 0.16484 | 0.16484 | 0.16484 | 0.0 | 3.83 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0013814 | 0.0013814 | 0.0013814 | 0.0 | 0.03 Other | | 0.3417 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 1293082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293082 -10.710094 -10.710094 9.1758418 -4.6940282 1.7697178 30.451836 -10.710094 0 1293100 -10.710482 -10.710482 1.6228929 4.7439079 -0.91827184 1.0430428 -10.710482 0 1293200 -10.710552 -10.710552 0.23880685 0.07204712 0.32270307 0.32167035 -10.710552 0 1293300 -10.710552 -10.710552 0.0011672494 -0.025605983 -0.036077555 0.065185286 -10.710552 0 1293400 -10.710552 -10.710552 -0.00339707 -0.0035058322 -0.0035709517 -0.0031144262 -10.710552 0 1293500 -10.710552 -10.710552 0.0005875977 -0.00062286087 0.00086655628 0.0015190977 -10.710552 0 1293600 -10.710552 -10.710552 0.0001228466 -0.00057716646 3.9452322e-05 0.00090625393 -10.710552 0 1293603 -10.710552 -10.710552 0.00025284827 0.0001729135 0.00027974187 0.00030588943 -10.710552 0 Loop time of 3.20817 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7100940447 -10.7105520652 -10.7105520652 Force two-norm initial, final = 0.0830699 1.27675e-06 Force max component initial, final = 0.0801327 8.04902e-07 Final line search alpha, max atom move = 1 8.04902e-07 Iterations, force evaluations = 521 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5411 | 2.5411 | 2.5411 | 0.0 | 79.21 Neigh | 0.11219 | 0.11219 | 0.11219 | 0.0 | 3.50 Comm | 0.18699 | 0.18699 | 0.18699 | 0.0 | 5.83 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.021391 | 0.021391 | 0.021391 | 0.0 | 0.67 Other | | 0.3463 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 26 Dangerous builds = 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 : 1293603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293603 -10.704925 -10.704925 7.9532138 -4.2017057 1.4844889 26.576858 -10.704925 0 1293700 -10.705275 -10.705275 0.36465015 0.93417889 -0.054090069 0.21386164 -10.705275 0 1293800 -10.705278 -10.705278 -0.0020023108 -0.0040452799 0.0039709899 -0.0059326423 -10.705278 0 1293900 -10.705278 -10.705278 0.0055159079 -0.0034639513 0.012730499 0.0072811754 -10.705278 0 1294000 -10.705278 -10.705278 0.0074092612 0.0043199193 0.0060320705 0.011875794 -10.705278 0 1294100 -10.705278 -10.705278 -6.5131243e-05 7.0782935e-05 -0.00034609247 7.991581e-05 -10.705278 0 1294200 -10.705278 -10.705278 -5.6669169e-05 -0.00017114805 0.00014224741 -0.00014110687 -10.705278 0 1294300 -10.705278 -10.705278 4.4373377e-05 3.6431501e-05 5.9569981e-05 3.7118649e-05 -10.705278 0 1294315 -10.705278 -10.705278 -6.5635691e-10 -5.9413633e-08 -2.9302075e-08 8.6746637e-08 -10.705278 0 Loop time of 4.31036 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7049250459 -10.7052778983 -10.7052778983 Force two-norm initial, final = 0.07257 4.63339e-08 Force max component initial, final = 0.0699649 9.57348e-09 Final line search alpha, max atom move = 0.5 4.78674e-09 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7018 | 3.7018 | 3.7018 | 0.0 | 85.88 Neigh | 0.046456 | 0.046456 | 0.046456 | 0.0 | 1.08 Comm | 0.1485 | 0.1485 | 0.1485 | 0.0 | 3.45 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0014346 | 0.0014346 | 0.0014346 | 0.0 | 0.03 Other | | 0.4119 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294315 -10.700631 -10.700631 6.5881735 -3.527464 1.094212 22.197772 -10.700631 0 1294400 -10.700872 -10.700872 1.1489277 2.0210324 1.2059314 0.21981928 -10.700872 0 1294500 -10.700879 -10.700879 -0.34259596 -0.62095386 -0.071410955 -0.33542307 -10.700879 0 1294600 -10.70088 -10.70088 0.12470415 0.10363483 0.056641132 0.21383648 -10.70088 0 1294700 -10.700881 -10.700881 -0.087276902 -0.033387464 -0.2558716 0.027428355 -10.700881 0 1294800 -10.700881 -10.700881 0.013139792 0.016059334 0.010316401 0.013043642 -10.700881 0 1294900 -10.700881 -10.700881 -0.0009438018 -0.0025260447 -0.0011104195 0.00080505872 -10.700881 0 1294938 -10.700881 -10.700881 0.00014076793 0.00034621233 0.0002989428 -0.00022285135 -10.700881 0 Loop time of 3.7679 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7006306679 -10.700880627 -10.700880627 Force two-norm initial, final = 0.0606147 1.37758e-06 Force max component initial, final = 0.0584583 9.12097e-07 Final line search alpha, max atom move = 1 9.12097e-07 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1365 | 3.1365 | 3.1365 | 0.0 | 83.24 Neigh | 0.025698 | 0.025698 | 0.025698 | 0.0 | 0.68 Comm | 0.043038 | 0.043038 | 0.043038 | 0.0 | 1.14 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 0.03 Other | | 0.5612 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 1294938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294938 -10.697279 -10.697279 5.4646482 -2.6921158 0.7250264 18.361034 -10.697279 0 1295000 -10.697441 -10.697441 0.10385075 -0.48560269 -0.061534955 0.85868988 -10.697441 0 1295100 -10.697443 -10.697443 0.25668848 -0.023337973 0.37368975 0.41971367 -10.697443 0 1295200 -10.697444 -10.697444 -0.00084660042 0.077414149 -0.042706579 -0.037247371 -10.697444 0 1295300 -10.697444 -10.697444 -0.018108445 0.073170969 0.012986892 -0.1404832 -10.697444 0 1295400 -10.697444 -10.697444 0.012326865 0.012416358 0.015656097 0.0089081411 -10.697444 0 1295500 -10.697444 -10.697444 -0.00046869372 -0.0032701333 -0.0011467724 0.0030108245 -10.697444 0 1295600 -10.697444 -10.697444 -0.0010714297 -0.0012532652 -0.00072841322 -0.0012326107 -10.697444 0 1295622 -10.697444 -10.697444 -0.00011437413 -0.00021679529 -0.00031010095 0.00018377385 -10.697444 0 Loop time of 4.10155 on 1 procs for 684 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6972785465 -10.6974437409 -10.6974437409 Force two-norm initial, final = 0.0499568 1.22428e-06 Force max component initial, final = 0.0483694 8.17113e-07 Final line search alpha, max atom move = 1 8.17113e-07 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4759 | 3.4759 | 3.4759 | 0.0 | 84.75 Neigh | 0.023673 | 0.023673 | 0.023673 | 0.0 | 0.58 Comm | 0.15103 | 0.15103 | 0.15103 | 0.0 | 3.68 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.001354 | 0.001354 | 0.001354 | 0.0 | 0.03 Other | | 0.4493 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295622 -10.694876 -10.694876 3.8948197 -2.244861 0.61341228 13.315908 -10.694876 0 1295700 -10.694962 -10.694962 -0.60810774 -1.0647579 -0.6876061 -0.071959209 -10.694962 0 1295800 -10.694963 -10.694963 -0.088347472 -0.096227162 -0.060267884 -0.10854737 -10.694963 0 1295900 -10.694963 -10.694963 -0.028207878 -0.030785706 -0.037890934 -0.015946993 -10.694963 0 1296000 -10.694963 -10.694963 0.0052917665 0.0088961927 0.008336783 -0.0013576762 -10.694963 0 1296100 -10.694963 -10.694963 0.005275805 0.0040721604 0.0079024807 0.0038527738 -10.694963 0 1296200 -10.694963 -10.694963 0.00045831 0.0017380962 0.001338097 -0.0017012632 -10.694963 0 1296300 -10.694963 -10.694963 -0.0011797734 -0.0018469191 0.00019747534 -0.0018898764 -10.694963 0 1296400 -10.694963 -10.694963 5.347979e-05 3.1145974e-06 0.00038982999 -0.00023250522 -10.694963 0 1296431 -10.694963 -10.694963 3.0849561e-05 0.0003956842 -0.00022287198 -8.0263545e-05 -10.694963 0 Loop time of 4.87537 on 1 procs for 809 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6948755422 -10.6949632541 -10.6949632541 Force two-norm initial, final = 0.0363646 1.21806e-06 Force max component initial, final = 0.0350882 1.04289e-06 Final line search alpha, max atom move = 1 1.04289e-06 Iterations, force evaluations = 809 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9723 | 3.9723 | 3.9723 | 0.0 | 81.48 Neigh | 0.021644 | 0.021644 | 0.021644 | 0.0 | 0.44 Comm | 0.2084 | 0.2084 | 0.2084 | 0.0 | 4.27 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0015523 | 0.0015523 | 0.0015523 | 0.0 | 0.03 Other | | 0.6712 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296431 -10.69338 -10.69338 2.5544488 -1.262113 0.52657111 8.3988883 -10.69338 0 1296500 -10.693414 -10.693414 0.079781257 -0.13615129 0.093290558 0.28220451 -10.693414 0 1296600 -10.693415 -10.693415 0.050713169 -0.11233756 0.11327003 0.15120703 -10.693415 0 1296700 -10.693415 -10.693415 0.013394489 0.039090485 0.034978402 -0.03388542 -10.693415 0 1296800 -10.693415 -10.693415 0.015763042 0.012849801 0.011530982 0.022908344 -10.693415 0 1296900 -10.693415 -10.693415 0.010569715 0.01095736 0.01519088 0.0055609058 -10.693415 0 1297000 -10.693415 -10.693415 -0.00015558304 0.0014856807 0.00068029109 -0.002632721 -10.693415 0 1297100 -10.693415 -10.693415 -0.0020756629 -0.0024103335 0.0013239798 -0.0051406352 -10.693415 0 1297200 -10.693415 -10.693415 -0.00030143022 -0.00018726904 -0.00080933954 9.2317934e-05 -10.693415 0 1297300 -10.693415 -10.693415 -3.2816911e-05 -4.3725264e-06 1.537152e-05 -0.00010944973 -10.693415 0 1297304 -10.693415 -10.693415 -9.7636833e-05 -0.00013328139 5.4238412e-05 -0.00021386752 -10.693415 0 Loop time of 5.25517 on 1 procs for 873 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6933797435 -10.6934152464 -10.6934152464 Force two-norm initial, final = 0.0229 6.8268e-07 Force max component initial, final = 0.0221359 5.63664e-07 Final line search alpha, max atom move = 1 5.63664e-07 Iterations, force evaluations = 873 1743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5992 | 4.5992 | 4.5992 | 0.0 | 87.52 Neigh | 0.046226 | 0.046226 | 0.046226 | 0.0 | 0.88 Comm | 0.12964 | 0.12964 | 0.12964 | 0.0 | 2.47 Output | 0.020722 | 0.020722 | 0.020722 | 0.0 | 0.39 Modify | 0.0017266 | 0.0017266 | 0.0017266 | 0.0 | 0.03 Other | | 0.4576 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 10 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297304 -10.692774 -10.692774 1.245087 -0.49747011 0.40427042 3.8284606 -10.692774 0 1297400 -10.692782 -10.692782 -0.16258219 -0.37289756 -0.0068812883 -0.10796773 -10.692782 0 1297500 -10.692782 -10.692782 0.064879186 -0.018952776 0.087359766 0.12623057 -10.692782 0 1297600 -10.692783 -10.692783 0.026217244 0.062782382 -0.00012090914 0.01599026 -10.692783 0 1297700 -10.692783 -10.692783 0.00013031957 -0.00033936318 0.0002875701 0.0004427518 -10.692783 0 1297800 -10.692783 -10.692783 -0.0001136566 -7.3504334e-05 -0.00025819907 -9.266387e-06 -10.692783 0 1297900 -10.692783 -10.692783 -7.1479925e-05 -6.4885544e-06 -9.4493846e-05 -0.00011345738 -10.692783 0 1297947 -10.692783 -10.692783 5.403341e-05 6.4771391e-05 5.4760119e-05 4.256872e-05 -10.692783 0 Loop time of 3.87235 on 1 procs for 643 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6927744729 -10.6927825024 -10.6927825024 Force two-norm initial, final = 0.0104465 2.51759e-07 Force max component initial, final = 0.0100915 1.70743e-07 Final line search alpha, max atom move = 1 1.70743e-07 Iterations, force evaluations = 643 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3304 | 3.3304 | 3.3304 | 0.0 | 86.01 Neigh | 0.0021336 | 0.0021336 | 0.0021336 | 0.0 | 0.06 Comm | 0.12098 | 0.12098 | 0.12098 | 0.0 | 3.12 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.021643 | 0.021643 | 0.021643 | 0.0 | 0.56 Other | | 0.397 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297947 -10.693051 -10.693051 -0.4338869 0.19622148 -0.094341421 -1.4035408 -10.693051 0 1298000 -10.693053 -10.693053 0.14771804 0.26857509 0.10987459 0.064704436 -10.693053 0 1298100 -10.693053 -10.693053 0.0022222244 0.0037322131 0.0037104733 -0.00077601317 -10.693053 0 1298200 -10.693053 -10.693053 0.00068549225 0.00043549791 0.0011110069 0.00050997196 -10.693053 0 1298293 -10.693053 -10.693053 -4.3656229e-05 -2.2688608e-05 -7.4232704e-05 -3.4047373e-05 -10.693053 0 Loop time of 2.05385 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 = -10.6930510028 -10.6930529007 -10.6930529007 Force two-norm initial, final = 0.00388519 2.26201e-07 Force max component initial, final = 0.00369983 1.95679e-07 Final line search alpha, max atom move = 1 1.95679e-07 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6934 | 1.6934 | 1.6934 | 0.0 | 82.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048843 | 0.048843 | 0.048843 | 0.0 | 2.38 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.03 Other | | 0.3109 | | | 15.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298293 -10.69421 -10.69421 -2.0821347 0.75130309 -0.47258507 -6.5251222 -10.69421 0 1298300 -10.694224 -10.694224 0.026984852 0.24157712 -0.4897072 0.32908464 -10.694224 0 1298400 -10.694232 -10.694232 -0.002777887 0.033752483 0.0041763917 -0.046262536 -10.694232 0 1298500 -10.694232 -10.694232 -0.013689342 -0.048527656 -0.0068919169 0.014351546 -10.694232 0 1298600 -10.694232 -10.694232 0.020906497 0.020770149 0.041372969 0.0005763711 -10.694232 0 1298700 -10.694232 -10.694232 0.077868006 0.086753217 0.066540204 0.080310596 -10.694232 0 1298800 -10.694232 -10.694232 -0.00070130228 -0.015319657 0.016699884 -0.0034841331 -10.694232 0 1298900 -10.694232 -10.694232 -0.0033352695 -0.0043114219 -0.0028819866 -0.0028124 -10.694232 0 1299000 -10.694232 -10.694232 -0.0093904157 -0.0097856116 -0.0091107677 -0.0092748678 -10.694232 0 1299100 -10.694232 -10.694232 -0.00045159181 -0.00022189665 -0.0015816202 0.00044874147 -10.694232 0 1299103 -10.694232 -10.694232 6.5724332e-05 -0.00034657393 0.00021209844 0.00033164849 -10.694232 0 Loop time of 4.80993 on 1 procs for 810 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6942100306 -10.6942319083 -10.6942319083 Force two-norm initial, final = 0.0176969 1.60008e-06 Force max component initial, final = 0.0172003 9.13471e-07 Final line search alpha, max atom move = 1 9.13471e-07 Iterations, force evaluations = 810 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1547 | 4.1547 | 4.1547 | 0.0 | 86.38 Neigh | 0.0020852 | 0.0020852 | 0.0020852 | 0.0 | 0.04 Comm | 0.12691 | 0.12691 | 0.12691 | 0.0 | 2.64 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.022004 | 0.022004 | 0.022004 | 0.0 | 0.46 Other | | 0.5039 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299103 -10.696278 -10.696278 -3.4112312 1.6240904 -0.73799331 -11.119791 -10.696278 0 1299200 -10.696341 -10.696341 0.10414626 0.60828316 0.019092111 -0.31493648 -10.696341 0 1299300 -10.696341 -10.696341 0.0082090518 -0.026781188 0.032841134 0.01856721 -10.696341 0 1299400 -10.696341 -10.696341 -0.035533472 0.0094964528 -0.051649593 -0.064447276 -10.696341 0 1299500 -10.696341 -10.696341 0.00066942258 0.0010524098 0.0021336587 -0.0011778008 -10.696341 0 1299600 -10.696341 -10.696341 -3.6297504e-05 0.0014220234 -0.0019068798 0.00037596392 -10.696341 0 1299700 -10.696341 -10.696341 -0.0007290427 -0.0025503605 0.00035449759 8.7348674e-06 -10.696341 0 1299800 -10.696341 -10.696341 0.0005901956 0.00054961113 0.00081318934 0.00040778634 -10.696341 0 1299864 -10.696341 -10.696341 -2.6092689e-05 -2.6948023e-05 -6.0155584e-05 8.825541e-06 -10.696341 0 Loop time of 4.54751 on 1 procs for 761 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6962780932 -10.6963409659 -10.6963409659 Force two-norm initial, final = 0.0302596 1.97136e-07 Force max component initial, final = 0.0293089 1.5853e-07 Final line search alpha, max atom move = 0.5 7.92651e-08 Iterations, force evaluations = 761 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8606 | 3.8606 | 3.8606 | 0.0 | 84.89 Neigh | 0.045088 | 0.045088 | 0.045088 | 0.0 | 0.99 Comm | 0.16606 | 0.16606 | 0.16606 | 0.0 | 3.65 Output | 0.020645 | 0.020645 | 0.020645 | 0.0 | 0.45 Modify | 0.0015185 | 0.0015185 | 0.0015185 | 0.0 | 0.03 Other | | 0.4536 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1299864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299864 -10.699279 -10.699279 -4.5119083 2.4240913 -0.78412832 -15.175688 -10.699279 0 1299900 -10.699396 -10.699396 1.8222729 1.5450591 1.3724746 2.549285 -10.699396 0 1300000 -10.6994 -10.6994 -0.048710131 -0.27439302 0.25366395 -0.12540132 -10.6994 0 1300100 -10.699401 -10.699401 -0.18633331 -0.17248999 -0.020636564 -0.36587336 -10.699401 0 1300200 -10.699401 -10.699401 -0.14738888 -0.11279963 -0.12352717 -0.20583985 -10.699401 0 1300300 -10.699401 -10.699401 -0.00044625684 -0.0047873469 0.0016237444 0.001824832 -10.699401 0 1300400 -10.699401 -10.699401 0.00026837766 4.9786773e-05 0.00042512262 0.00033022359 -10.699401 0 1300500 -10.699401 -10.699401 -2.690591e-06 2.3883308e-05 -4.7403348e-06 -2.7214746e-05 -10.699401 0 1300520 -10.699401 -10.699401 -1.4872272e-06 3.8361207e-06 -1.1850722e-06 -7.1127299e-06 -10.699401 0 Loop time of 3.94032 on 1 procs for 656 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6992787746 -10.6994011646 -10.6994011646 Force two-norm initial, final = 0.041381 2.27212e-08 Force max component initial, final = 0.0399923 1.87443e-08 Final line search alpha, max atom move = 1 1.87443e-08 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.299 | 3.299 | 3.299 | 0.0 | 83.72 Neigh | 0.079948 | 0.079948 | 0.079948 | 0.0 | 2.03 Comm | 0.097196 | 0.097196 | 0.097196 | 0.0 | 2.47 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0012689 | 0.0012689 | 0.0012689 | 0.0 | 0.03 Other | | 0.4627 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1300520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300520 -10.703196 -10.703196 -6.0245309 2.6181231 -1.2212287 -19.470487 -10.703196 0 1300600 -10.703398 -10.703398 0.21014283 0.32542424 -0.016503639 0.32150789 -10.703398 0 1300700 -10.7034 -10.7034 0.015243583 0.10488572 0.0065449168 -0.065699888 -10.7034 0 1300800 -10.703401 -10.703401 0.015895255 0.014160204 -0.018363279 0.05188884 -10.703401 0 1300900 -10.703401 -10.703401 -0.014560001 -0.029442266 -0.022699368 0.0084616312 -10.703401 0 1301000 -10.703401 -10.703401 -0.00044310925 -0.00042981693 -0.00028643507 -0.00061307573 -10.703401 0 1301100 -10.703401 -10.703401 2.4085027e-05 -0.0001331631 0.0005292289 -0.00032381072 -10.703401 0 1301157 -10.703401 -10.703401 7.6586243e-06 6.6577276e-06 1.4294559e-05 2.0235863e-06 -10.703401 0 Loop time of 3.82429 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 = -10.703195674 -10.703401038 -10.703401038 Force two-norm initial, final = 0.0529399 7.92479e-08 Force max component initial, final = 0.0512984 3.76515e-08 Final line search alpha, max atom move = 1 3.76515e-08 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1963 | 3.1963 | 3.1963 | 0.0 | 83.58 Neigh | 0.045258 | 0.045258 | 0.045258 | 0.0 | 1.18 Comm | 0.13312 | 0.13312 | 0.13312 | 0.0 | 3.48 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.001224 | 0.001224 | 0.001224 | 0.0 | 0.03 Other | | 0.4482 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1301157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301157 -10.708014 -10.708014 -7.2231992 3.1917086 -1.5842434 -23.277063 -10.708014 0 1301200 -10.708292 -10.708292 1.476147 -2.8619084 2.9895366 4.3008128 -10.708292 0 1301300 -10.708305 -10.708305 0.43727675 0.34350976 0.86561877 0.10270173 -10.708305 0 1301400 -10.708308 -10.708308 0.064394309 0.32565618 -0.21384774 0.081374485 -10.708308 0 1301500 -10.708309 -10.708309 -0.2416423 -0.31630286 -0.36409541 -0.044528628 -10.708309 0 1301600 -10.70831 -10.70831 0.005180083 -0.076273344 0.0039485553 0.087865038 -10.70831 0 1301700 -10.70831 -10.70831 -0.00037634651 -0.00025483753 -0.0029448835 0.0020706815 -10.70831 0 1301800 -10.70831 -10.70831 -0.00077193251 -0.0021203387 -0.0023364426 0.0021409837 -10.70831 0 1301900 -10.70831 -10.70831 -3.5437946e-05 -8.5791004e-05 -3.7049905e-05 1.6527072e-05 -10.70831 0 Loop time of 4.47777 on 1 procs for 743 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7080138331 -10.7083100719 -10.7083100719 Force two-norm initial, final = 0.0633321 2.97867e-07 Force max component initial, final = 0.0613088 2.25866e-07 Final line search alpha, max atom move = 0.5 1.12933e-07 Iterations, force evaluations = 743 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5889 | 3.5889 | 3.5889 | 0.0 | 80.15 Neigh | 0.11037 | 0.11037 | 0.11037 | 0.0 | 2.46 Comm | 0.12129 | 0.12129 | 0.12129 | 0.0 | 2.71 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.017773 | 0.017773 | 0.017773 | 0.0 | 0.40 Other | | 0.6392 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1301900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301900 -10.713642 -10.713642 -8.2159853 3.5717799 -1.7813709 -26.438365 -10.713642 0 1302000 -10.714025 -10.714025 0.46455861 0.44813321 -0.1532962 1.0988388 -10.714025 0 1302100 -10.71403 -10.71403 -0.15430133 -0.17217133 -0.4635082 0.17277554 -10.71403 0 1302200 -10.71403 -10.71403 0.0096226278 -0.032816318 -0.083690125 0.14537433 -10.71403 0 1302300 -10.71403 -10.71403 0.019961326 0.041383636 0.00011818635 0.018382156 -10.71403 0 1302400 -10.71403 -10.71403 -0.0075035423 0.0075266836 -0.019602949 -0.010434361 -10.71403 0 1302500 -10.71403 -10.71403 -0.0088881179 -0.013541709 0.0020139632 -0.015136608 -10.71403 0 1302600 -10.71403 -10.71403 0.0029788492 0.0019847362 0.0061960701 0.00075574127 -10.71403 0 1302700 -10.71403 -10.71403 -0.0015517357 -0.0020937468 -0.001890943 -0.0006705172 -10.71403 0 1302800 -10.71403 -10.71403 -6.6323308e-06 -0.00019381819 6.9837511e-05 0.00010408369 -10.71403 0 1302900 -10.71403 -10.71403 0.00022714644 0.00024172058 0.00025325966 0.00018645909 -10.71403 0 1303000 -10.71403 -10.71403 -9.6218363e-06 -1.1197706e-05 -1.260847e-05 -5.0593338e-06 -10.71403 0 1303100 -10.71403 -10.71403 2.6159935e-07 6.954298e-07 6.7793992e-07 -5.8857167e-07 -10.71403 0 1303126 -10.71403 -10.71403 -2.2605195e-07 -2.0319854e-07 -1.9205236e-07 -2.8290496e-07 -10.71403 0 Loop time of 7.34044 on 1 procs for 1226 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7136423935 -10.7140301368 -10.7140301368 Force two-norm initial, final = 0.0719146 1.22724e-09 Force max component initial, final = 0.0696104 7.44894e-10 Final line search alpha, max atom move = 1 7.44894e-10 Iterations, force evaluations = 1226 2447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6647 | 5.6647 | 5.6647 | 0.0 | 77.17 Neigh | 0.069767 | 0.069767 | 0.069767 | 0.0 | 0.95 Comm | 0.49677 | 0.49677 | 0.49677 | 0.0 | 6.77 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.01 Modify | 0.0024061 | 0.0024061 | 0.0024061 | 0.0 | 0.03 Other | | 1.106 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1303126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303126 -10.719929 -10.719929 -8.7225243 4.2352694 -1.8875089 -28.515333 -10.719929 0 1303200 -10.720379 -10.720379 1.0148484 0.55582555 2.1451528 0.34356687 -10.720379 0 1303300 -10.720386 -10.720386 -0.067046163 -0.052272196 -0.051858572 -0.097007722 -10.720386 0 1303400 -10.720386 -10.720386 -0.029756457 -0.021610447 -0.023171958 -0.044486966 -10.720386 0 1303500 -10.720386 -10.720386 0.035733365 0.038398147 0.038534597 0.03026735 -10.720386 0 1303600 -10.720386 -10.720386 0.00030579219 0.00024133826 0.00075184853 -7.5810198e-05 -10.720386 0 1303634 -10.720386 -10.720386 -0.0002485774 -0.00031054312 -0.00016108533 -0.00027410375 -10.720386 0 Loop time of 3.10448 on 1 procs for 508 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7199288162 -10.7203862694 -10.7203862694 Force two-norm initial, final = 0.0777019 1.26477e-06 Force max component initial, final = 0.0750491 8.16869e-07 Final line search alpha, max atom move = 1 8.16869e-07 Iterations, force evaluations = 508 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3492 | 2.3492 | 2.3492 | 0.0 | 75.67 Neigh | 0.10448 | 0.10448 | 0.10448 | 0.0 | 3.37 Comm | 0.11733 | 0.11733 | 0.11733 | 0.0 | 3.78 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.03 Other | | 0.5324 | | | 17.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303634 -10.726565 -10.726565 -9.1740829 3.6204763 -1.8658736 -29.276851 -10.726565 0 1303700 -10.727019 -10.727019 0.50604297 -0.94223934 0.77897509 1.6813931 -10.727019 0 1303800 -10.727044 -10.727044 -0.053193427 -0.038428401 0.46494575 -0.58609764 -10.727044 0 1303900 -10.727051 -10.727051 -0.083518922 0.18129921 -0.16389555 -0.26796043 -10.727051 0 1304000 -10.727053 -10.727053 0.0033102156 0.034274604 0.0099824179 -0.034326375 -10.727053 0 1304100 -10.727053 -10.727053 -0.00074791108 0.0090644246 -0.0087023688 -0.002605789 -10.727053 0 1304200 -10.727053 -10.727053 0.0078949913 0.013010501 0.0008719046 0.0098025687 -10.727053 0 1304300 -10.727053 -10.727053 0.00015627614 0.00077439809 0.00076430515 -0.0010698748 -10.727053 0 1304340 -10.727053 -10.727053 -2.1215974e-06 -3.8708247e-06 5.0345693e-06 -7.5285367e-06 -10.727053 0 Loop time of 4.26114 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7265652655 -10.7270530383 -10.7270530383 Force two-norm initial, final = 0.079522 5.14027e-07 Force max component initial, final = 0.0770215 1.00281e-07 Final line search alpha, max atom move = 0.5 5.01406e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8004 | 3.8004 | 3.8004 | 0.0 | 89.19 Neigh | 0.0259 | 0.0259 | 0.0259 | 0.0 | 0.61 Comm | 0.10351 | 0.10351 | 0.10351 | 0.0 | 2.43 Output | 0.020687 | 0.020687 | 0.020687 | 0.0 | 0.49 Modify | 0.017739 | 0.017739 | 0.017739 | 0.0 | 0.42 Other | | 0.2929 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1304340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304340 -10.73305 -10.73305 -8.7396715 3.19686 -1.6266935 -27.789181 -10.73305 0 1304400 -10.733482 -10.733482 0.051651243 0.10166094 -0.0084654652 0.061758258 -10.733482 0 1304500 -10.733494 -10.733494 0.013483182 0.19154149 -0.084401504 -0.066690438 -10.733494 0 1304600 -10.733494 -10.733494 -0.0014455707 -0.0039150224 0.0075848312 -0.008006521 -10.733494 0 1304695 -10.733494 -10.733494 2.9725561e-08 -9.343543e-07 1.7788098e-06 -7.5527878e-07 -10.733494 0 Loop time of 2.17095 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7330504165 -10.7334935659 -10.7334935659 Force two-norm initial, final = 0.0753986 2.69104e-07 Force max component initial, final = 0.0730773 6.10873e-08 Final line search alpha, max atom move = 0.5 3.05437e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.893 | 1.893 | 1.893 | 0.0 | 87.20 Neigh | 0.050128 | 0.050128 | 0.050128 | 0.0 | 2.31 Comm | 0.050026 | 0.050026 | 0.050026 | 0.0 | 2.30 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.03 Other | | 0.177 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 1304695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304695 -10.738676 -10.738676 -7.4289903 2.3303433 -1.1040769 -23.513237 -10.738676 0 1304700 -10.738888 -10.738888 6.2889298 7.8180775 11.952687 -0.90397523 -10.738888 0 1304800 -10.738994 -10.738994 0.24366287 0.81436015 -0.1436808 0.060309243 -10.738994 0 1304900 -10.738995 -10.738995 -0.052179013 0.095006238 -0.076891245 -0.17465203 -10.738995 0 1305000 -10.738995 -10.738995 0.0098859699 0.030739717 -0.014889874 0.013808066 -10.738995 0 1305100 -10.738995 -10.738995 8.3851565e-05 -0.00015325046 0.0003369062 6.7898953e-05 -10.738995 0 1305200 -10.738995 -10.738995 9.3482931e-05 0.00012874137 7.4571354e-05 7.7136073e-05 -10.738995 0 1305300 -10.738995 -10.738995 4.6682672e-07 1.8972919e-07 5.67611e-07 6.4313995e-07 -10.738995 0 1305309 -10.738995 -10.738995 -6.0892434e-07 -1.8361885e-06 6.6055456e-07 -6.5113903e-07 -10.738995 0 Loop time of 3.74398 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7386762919 -10.7389951213 -10.7389951213 Force two-norm initial, final = 0.0636762 5.42797e-09 Force max component initial, final = 0.0618093 4.82461e-09 Final line search alpha, max atom move = 1 4.82461e-09 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9966 | 2.9966 | 2.9966 | 0.0 | 80.04 Neigh | 0.053257 | 0.053257 | 0.053257 | 0.0 | 1.42 Comm | 0.12513 | 0.12513 | 0.12513 | 0.0 | 3.34 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.03 Other | | 0.5676 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 1305309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305309 -10.742617 -10.742617 -5.3367537 0.93979296 -0.45855095 -16.491503 -10.742617 0 1305400 -10.742771 -10.742771 -0.22432894 -0.15673829 -0.55108069 0.034832162 -10.742771 0 1305500 -10.742771 -10.742771 -0.12780769 -0.36171192 -0.067470153 0.045758994 -10.742771 0 1305600 -10.742772 -10.742772 -0.042337614 -0.10338583 0.034940663 -0.058567675 -10.742772 0 1305700 -10.742772 -10.742772 0.0046011008 0.0063752716 -0.0087291763 0.016157207 -10.742772 0 1305800 -10.742772 -10.742772 0.0042392153 0.0042657433 -0.0051937653 0.013645668 -10.742772 0 1305900 -10.742772 -10.742772 0.0038337527 0.0027550828 -0.0026404983 0.011386674 -10.742772 0 1306000 -10.742772 -10.742772 0.0033304775 0.0017350819 -0.00081055419 0.0090669048 -10.742772 0 1306100 -10.742772 -10.742772 -0.00040285645 -0.00044583375 -0.00048943349 -0.0002733021 -10.742772 0 1306200 -10.742772 -10.742772 -1.401403e-05 -1.6378275e-05 -5.988087e-06 -1.9675726e-05 -10.742772 0 1306300 -10.742772 -10.742772 -2.3275296e-07 -4.886185e-07 6.8240599e-07 -8.9204635e-07 -10.742772 0 1306366 -10.742772 -10.742772 -8.9074542e-10 -2.2836245e-09 1.3984729e-09 -1.7870847e-09 -10.742772 0 Loop time of 6.32538 on 1 procs for 1057 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7426171899 -10.742771865 -10.742771865 Force two-norm initial, final = 0.0444858 2.18248e-10 Force max component initial, final = 0.0433379 4.90588e-11 Final line search alpha, max atom move = 0.5 2.45294e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4765 | 5.4765 | 5.4765 | 0.0 | 86.58 Neigh | 0.07037 | 0.07037 | 0.07037 | 0.0 | 1.11 Comm | 0.15651 | 0.15651 | 0.15651 | 0.0 | 2.47 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.01 Modify | 0.0021069 | 0.0021069 | 0.0021069 | 0.0 | 0.03 Other | | 0.6195 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1306366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306366 -10.744165 -10.744165 -2.1898365 -0.72869935 0.62763593 -6.4684462 -10.744165 0 1306400 -10.744191 -10.744191 0.62327139 0.39201 0.96629373 0.51151042 -10.744191 0 1306500 -10.744192 -10.744192 -0.055690268 -0.21547135 0.10425625 -0.055855698 -10.744192 0 1306600 -10.744193 -10.744193 -0.024689171 -0.055255899 0.0044550605 -0.023266676 -10.744193 0 1306700 -10.744193 -10.744193 -0.0042877847 -0.022258164 -0.023098078 0.032492888 -10.744193 0 1306800 -10.744193 -10.744193 -0.0098026297 -0.015443859 -0.0050502626 -0.0089137678 -10.744193 0 1306900 -10.744193 -10.744193 -7.6796189e-05 -0.00012784234 -0.00016159564 5.9049406e-05 -10.744193 0 1307000 -10.744193 -10.744193 -0.00014633035 -6.772615e-05 -0.00011689366 -0.00025437125 -10.744193 0 1307072 -10.744193 -10.744193 -9.3966187e-10 4.6207076e-08 -7.1490863e-08 2.2464802e-08 -10.744193 0 Loop time of 4.19151 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7441645322 -10.7441928164 -10.7441928164 Force two-norm initial, final = 0.0176751 1.40479e-08 Force max component initial, final = 0.0169948 3.1672e-09 Final line search alpha, max atom move = 0.5 1.5836e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6955 | 3.6955 | 3.6955 | 0.0 | 88.17 Neigh | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.02 Comm | 0.13542 | 0.13542 | 0.13542 | 0.0 | 3.23 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0013893 | 0.0013893 | 0.0013893 | 0.0 | 0.03 Other | | 0.358 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1307072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307072 -10.743022 -10.743022 1.5725194 -2.4204802 1.9893706 5.1486679 -10.743022 0 1307100 -10.74304 -10.74304 0.49499394 0.11669752 0.92323443 0.44504987 -10.74304 0 1307200 -10.743042 -10.743042 0.0077804381 0.019035018 0.066625503 -0.062319206 -10.743042 0 1307300 -10.743042 -10.743042 0.0076617518 0.010587895 0.0040923519 0.0083050085 -10.743042 0 1307400 -10.743042 -10.743042 0.00016113695 -0.0014172167 -0.00053918541 0.002439813 -10.743042 0 1307425 -10.743042 -10.743042 -3.1855383e-05 7.5799336e-05 -0.00052329791 0.00035193243 -10.743042 0 Loop time of 2.12405 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.743021967 -10.7430417559 -10.7430417559 Force two-norm initial, final = 0.0162294 1.78071e-06 Force max component initial, final = 0.0135262 1.37477e-06 Final line search alpha, max atom move = 1 1.37477e-06 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9572 | 1.9572 | 1.9572 | 0.0 | 92.14 Neigh | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.05 Comm | 0.04512 | 0.04512 | 0.04512 | 0.0 | 2.12 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.03 Other | | 0.1199 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1307425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307425 -10.739501 -10.739501 4.876179 -3.9507929 2.9978879 15.581442 -10.739501 0 1307500 -10.739625 -10.739625 -0.015541779 -0.24720707 -0.112206 0.31278773 -10.739625 0 1307600 -10.73963 -10.73963 0.031779252 0.072823508 0.11749636 -0.094982108 -10.73963 0 1307700 -10.739631 -10.739631 0.021768939 -0.0012649635 -0.018639622 0.085211402 -10.739631 0 1307800 -10.739631 -10.739631 0.0025536988 0.01182693 -0.025263594 0.02109776 -10.739631 0 1307900 -10.739631 -10.739631 0.0078982584 0.011161251 -0.0034714602 0.016004985 -10.739631 0 1308000 -10.739631 -10.739631 0.0041025208 0.00084261817 0.0054632042 0.0060017401 -10.739631 0 1308100 -10.739631 -10.739631 0.00020981294 0.00031472835 0.00014187554 0.00017283494 -10.739631 0 1308131 -10.739631 -10.739631 6.2337091e-08 -3.8195124e-07 1.0596678e-06 -4.9070534e-07 -10.739631 0 Loop time of 4.2375 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7395011117 -10.7396311085 -10.7396311085 Force two-norm initial, final = 0.0439571 1.18337e-07 Force max component initial, final = 0.0409368 2.66867e-08 Final line search alpha, max atom move = 0.5 1.33433e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6239 | 3.6239 | 3.6239 | 0.0 | 85.52 Neigh | 0.0037682 | 0.0037682 | 0.0037682 | 0.0 | 0.09 Comm | 0.20488 | 0.20488 | 0.20488 | 0.0 | 4.83 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 0.03 Other | | 0.4034 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308131 -10.73437 -10.73437 7.3431987 -4.9969843 3.6461367 23.380444 -10.73437 0 1308200 -10.734645 -10.734645 0.046754415 -0.042658376 0.063357276 0.11956434 -10.734645 0 1308300 -10.734647 -10.734647 -0.011401183 0.063884475 -0.15501629 0.056928268 -10.734647 0 1308400 -10.734647 -10.734647 -0.032119795 0.004778558 -0.016105653 -0.085032291 -10.734647 0 1308500 -10.734647 -10.734647 0.0096912289 0.011547501 0.0059907735 0.011535412 -10.734647 0 1308600 -10.734647 -10.734647 0.0031673342 0.004138421 0.0050196778 0.00034390383 -10.734647 0 1308700 -10.734647 -10.734647 6.8995521e-06 5.2293311e-05 -0.00013256403 0.00010096937 -10.734647 0 1308800 -10.734647 -10.734647 -2.8370034e-06 -3.5680506e-06 -2.3414452e-06 -2.6015143e-06 -10.734647 0 1308847 -10.734647 -10.734647 -8.8911533e-08 2.2220655e-06 1.1544575e-06 -3.6432576e-06 -10.734647 0 Loop time of 4.29064 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.734369781 -10.7346470979 -10.7346470979 Force two-norm initial, final = 0.0650194 1.17647e-08 Force max component initial, final = 0.0614381 9.57281e-09 Final line search alpha, max atom move = 1 9.57281e-09 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.47 | 3.47 | 3.47 | 0.0 | 80.87 Neigh | 0.043156 | 0.043156 | 0.043156 | 0.0 | 1.01 Comm | 0.23788 | 0.23788 | 0.23788 | 0.0 | 5.54 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.03 Other | | 0.538 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1308847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308847 -10.728496 -10.728496 8.8209032 -5.5507151 3.9484314 28.064993 -10.728496 0 1308900 -10.728868 -10.728868 -1.1113832 -1.757034 0.17200576 -1.7491215 -10.728868 0 1309000 -10.728879 -10.728879 0.090917614 -0.053794385 0.08822554 0.23832169 -10.728879 0 1309100 -10.72888 -10.72888 -0.064575905 -0.043064784 -0.063516328 -0.087146602 -10.72888 0 1309200 -10.72888 -10.72888 0.0078359622 0.095991937 0.072747971 -0.14523202 -10.72888 0 1309300 -10.72888 -10.72888 0.0028680586 0.0021907322 0.0039477841 0.0024656594 -10.72888 0 1309400 -10.72888 -10.72888 0.00013766279 0.00043242032 3.3840637e-05 -5.3272582e-05 -10.72888 0 1309480 -10.72888 -10.72888 -0.00013866579 -0.00016984641 -9.9224974e-05 -0.00014692597 -10.72888 0 Loop time of 3.8349 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7284961486 -10.7288798334 -10.7288798334 Force two-norm initial, final = 0.0776114 6.47522e-07 Force max component initial, final = 0.0737682 4.46667e-07 Final line search alpha, max atom move = 1 4.46667e-07 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3138 | 3.3138 | 3.3138 | 0.0 | 86.41 Neigh | 0.068135 | 0.068135 | 0.068135 | 0.0 | 1.78 Comm | 0.16642 | 0.16642 | 0.16642 | 0.0 | 4.34 Output | 0.016464 | 0.016464 | 0.016464 | 0.0 | 0.43 Modify | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 0.03 Other | | 0.2688 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1309480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309480 -10.732648 -10.732648 -5.4551416 -0.70064512 1.60147 -17.26625 -10.732648 0 1309500 -10.732786 -10.732786 1.246939 4.0365188 2.1270612 -2.4227631 -10.732786 0 1309600 -10.732812 -10.732812 0.10000804 -0.12360658 0.054339262 0.36929145 -10.732812 0 1309700 -10.732813 -10.732813 0.010518406 0.034592787 -0.087641414 0.084603847 -10.732813 0 1309800 -10.732813 -10.732813 -0.065325985 -0.052477436 -0.017226634 -0.12627388 -10.732813 0 1309900 -10.732814 -10.732814 0.015471173 0.05214659 -0.054511234 0.048778163 -10.732814 0 1310000 -10.732814 -10.732814 0.0051507882 0.0087555636 0.0050906325 0.0016061684 -10.732814 0 1310100 -10.732814 -10.732814 0.0028500342 0.0070280595 0.0045492804 -0.0030272374 -10.732814 0 1310200 -10.732814 -10.732814 -0.0052106655 -0.0031453081 -0.006670477 -0.0058162114 -10.732814 0 1310300 -10.732814 -10.732814 9.7167581e-05 0.00010328929 0.00016695197 2.1261483e-05 -10.732814 0 1310400 -10.732814 -10.732814 6.8611862e-05 9.3150208e-05 -0.00032706632 0.00043975169 -10.732814 0 1310415 -10.732814 -10.732814 8.6104984e-06 0.0001084959 0.00017639009 -0.0002590545 -10.732814 0 Loop time of 5.66153 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7326484539 -10.7328138345 -10.7328138345 Force two-norm initial, final = 0.0467078 8.76882e-07 Force max component initial, final = 0.0453993 6.81181e-07 Final line search alpha, max atom move = 1 6.81181e-07 Iterations, force evaluations = 935 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6602 | 4.6602 | 4.6602 | 0.0 | 82.31 Neigh | 0.12397 | 0.12397 | 0.12397 | 0.0 | 2.19 Comm | 0.091489 | 0.091489 | 0.091489 | 0.0 | 1.62 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.01 Modify | 0.042611 | 0.042611 | 0.042611 | 0.0 | 0.75 Other | | 0.743 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310415 -10.726869 -10.726869 8.3957193 -6.3425694 4.563226 26.966501 -10.726869 0 1310500 -10.727224 -10.727224 -0.14190353 0.41497318 -0.70538057 -0.13530319 -10.727224 0 1310600 -10.727228 -10.727228 0.16114166 0.20349945 0.056857325 0.2230682 -10.727228 0 1310700 -10.727229 -10.727229 -0.039364479 -0.02104494 -0.080683729 -0.016364769 -10.727229 0 1310800 -10.727229 -10.727229 0.03763515 0.045626029 0.051663782 0.015615639 -10.727229 0 1310900 -10.727229 -10.727229 0.0091280396 0.010387709 0.0066939288 0.010302481 -10.727229 0 1311000 -10.727229 -10.727229 0.0015834046 0.00010785106 0.0017765501 0.0028658127 -10.727229 0 1311100 -10.727229 -10.727229 8.9702895e-05 0.00011523127 -9.9858193e-05 0.00025373561 -10.727229 0 1311124 -10.727229 -10.727229 3.4154131e-07 -6.0930586e-05 5.1242381e-05 1.071283e-05 -10.727229 0 Loop time of 4.2543 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7268685565 -10.7272287952 -10.7272287952 Force two-norm initial, final = 0.0754429 2.35378e-07 Force max component initial, final = 0.0708882 1.60251e-07 Final line search alpha, max atom move = 0.5 8.01256e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6518 | 3.6518 | 3.6518 | 0.0 | 85.84 Neigh | 0.069795 | 0.069795 | 0.069795 | 0.0 | 1.64 Comm | 0.12377 | 0.12377 | 0.12377 | 0.0 | 2.91 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0014462 | 0.0014462 | 0.0014462 | 0.0 | 0.03 Other | | 0.4072 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1311124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311124 -10.721537 -10.721537 8.0816834 -5.8046189 4.0544713 25.995198 -10.721537 0 1311200 -10.721871 -10.721871 -0.90374326 -1.1979779 -1.207601 -0.30565079 -10.721871 0 1311300 -10.721872 -10.721872 -0.0084026744 -0.015497393 -0.0056186757 -0.0040919546 -10.721872 0 1311400 -10.721872 -10.721872 0.0011940609 0.0015960138 0.0007719146 0.0012142544 -10.721872 0 1311500 -10.721872 -10.721872 0.00067786203 0.0012402902 0.0016622335 -0.0008689375 -10.721872 0 1311600 -10.721872 -10.721872 -6.0624627e-05 -3.5752868e-05 -4.1692794e-05 -0.00010442822 -10.721872 0 1311700 -10.721872 -10.721872 -8.0177908e-05 -6.5984985e-05 -6.4827422e-05 -0.00010972132 -10.721872 0 1311759 -10.721872 -10.721872 -3.8463274e-06 -3.7841832e-06 -3.9869759e-06 -3.7678231e-06 -10.721872 0 Loop time of 3.85822 on 1 procs for 635 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7215370393 -10.7218724153 -10.7218724153 Force two-norm initial, final = 0.0724395 1.83491e-08 Force max component initial, final = 0.0683577 1.04869e-08 Final line search alpha, max atom move = 1 1.04869e-08 Iterations, force evaluations = 635 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2217 | 3.2217 | 3.2217 | 0.0 | 83.50 Neigh | 0.073959 | 0.073959 | 0.073959 | 0.0 | 1.92 Comm | 0.2029 | 0.2029 | 0.2029 | 0.0 | 5.26 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.03 Other | | 0.3582 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 1311759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311759 -10.716826 -10.716826 7.3755528 -4.936844 3.5556017 23.507901 -10.716826 0 1311800 -10.717086 -10.717086 0.22307097 -0.48729693 1.838048 -0.68153819 -10.717086 0 1311900 -10.717095 -10.717095 -0.02746382 -0.034573756 0.031075436 -0.078893138 -10.717095 0 1312000 -10.717097 -10.717097 -0.1547822 -0.22433309 -0.13468539 -0.10532813 -10.717097 0 1312100 -10.717097 -10.717097 -0.13195142 -0.1589408 -0.1310331 -0.10588034 -10.717097 0 1312200 -10.717099 -10.717099 -0.013314 -0.043780825 -0.061201003 0.065039829 -10.717099 0 1312300 -10.717099 -10.717099 -0.015703714 0.003372496 -0.024917189 -0.025566449 -10.717099 0 1312400 -10.717099 -10.717099 -0.010615545 -0.0027534711 -0.0033562194 -0.025736944 -10.717099 0 1312500 -10.717099 -10.717099 0.00053213299 0.0028444415 0.0051250973 -0.0063731398 -10.717099 0 1312600 -10.717099 -10.717099 -0.0012256631 -0.0010379481 -0.0021335341 -0.00050550713 -10.717099 0 1312700 -10.717099 -10.717099 2.6982281e-07 -6.2346621e-08 2.4841763e-07 6.2339743e-07 -10.717099 0 1312800 -10.717099 -10.717099 1.8810503e-09 1.3536886e-08 9.9922096e-09 -1.7885944e-08 -10.717099 0 1312817 -10.717099 -10.717099 3.4986854e-10 3.6653812e-10 3.3358645e-10 3.4948105e-10 -10.717099 0 Loop time of 6.34886 on 1 procs for 1058 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7168257191 -10.7170988454 -10.7170988454 Force two-norm initial, final = 0.0652975 3.70872e-12 Force max component initial, final = 0.0618374 9.64567e-13 Final line search alpha, max atom move = 0.5 4.82284e-13 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3519 | 5.3519 | 5.3519 | 0.0 | 84.30 Neigh | 0.050234 | 0.050234 | 0.050234 | 0.0 | 0.79 Comm | 0.29938 | 0.29938 | 0.29938 | 0.0 | 4.72 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.01 Modify | 0.022421 | 0.022421 | 0.022421 | 0.0 | 0.35 Other | | 0.6245 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 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 : 1312817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312817 -10.712919 -10.712919 6.091886 -4.442715 2.7330779 19.985295 -10.712919 0 1312900 -10.713114 -10.713114 -0.17282848 -0.02476456 -0.33921143 -0.15450946 -10.713114 0 1313000 -10.713116 -10.713116 -0.029983919 -0.013179501 -0.026603652 -0.050168603 -10.713116 0 1313100 -10.713117 -10.713117 -0.21591336 -0.094326536 -0.25292352 -0.30049003 -10.713117 0 1313200 -10.713118 -10.713118 0.01960631 0.018738238 -0.039247018 0.07932771 -10.713118 0 1313300 -10.713118 -10.713118 -0.013409396 -0.068773993 0.0059133601 0.022632445 -10.713118 0 1313400 -10.713118 -10.713118 -0.0025973075 -0.011428646 0.0088494751 -0.0052127512 -10.713118 0 1313500 -10.713118 -10.713118 -0.0028970109 -0.0016522783 0.00050876715 -0.0075475215 -10.713118 0 1313600 -10.713118 -10.713118 0.00016869344 -0.00068364451 0.0024436276 -0.0012539028 -10.713118 0 1313700 -10.713118 -10.713118 0.00031436022 0.00055749089 0.00010496151 0.00028062828 -10.713118 0 1313711 -10.713118 -10.713118 0.00030748604 0.00011987758 0.00052784403 0.0002747365 -10.713118 0 Loop time of 5.35183 on 1 procs for 894 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7129192542 -10.7131177252 -10.7131177252 Force two-norm initial, final = 0.0555139 1.69695e-06 Force max component initial, final = 0.0525874 1.38923e-06 Final line search alpha, max atom move = 1 1.38923e-06 Iterations, force evaluations = 894 1785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6329 | 4.6329 | 4.6329 | 0.0 | 86.57 Neigh | 0.025712 | 0.025712 | 0.025712 | 0.0 | 0.48 Comm | 0.12585 | 0.12585 | 0.12585 | 0.0 | 2.35 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.01 Modify | 0.022031 | 0.022031 | 0.022031 | 0.0 | 0.41 Other | | 0.5451 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 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 : 1313711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313711 -10.70992 -10.70992 5.2914907 -2.8074927 2.3232323 16.358732 -10.70992 0 1313800 -10.710047 -10.710047 -0.0020118172 -0.010634671 0.056456186 -0.051856967 -10.710047 0 1313900 -10.710047 -10.710047 -0.021345805 0.14394214 -0.04645925 -0.16152031 -10.710047 0 1314000 -10.710047 -10.710047 -0.0047352376 0.0057970293 -0.0048267618 -0.01517598 -10.710047 0 1314100 -10.710047 -10.710047 -0.0010755564 -0.0021717709 -5.144074e-05 -0.0010034577 -10.710047 0 1314200 -10.710047 -10.710047 0.012796968 0.013869266 0.011170886 0.013350752 -10.710047 0 1314300 -10.710047 -10.710047 0.0022252676 0.0056256284 0.0026327952 -0.0015826207 -10.710047 0 1314400 -10.710047 -10.710047 -0.00075856875 -7.4787241e-05 -0.00090160231 -0.0012993167 -10.710047 0 1314500 -10.710047 -10.710047 -6.9549743e-05 -0.00010200065 -2.6187462e-05 -8.0461112e-05 -10.710047 0 1314564 -10.710047 -10.710047 -0.00013789184 -0.00022676658 -6.0202389e-05 -0.00012670654 -10.710047 0 Loop time of 5.11302 on 1 procs for 853 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7099204496 -10.7100472947 -10.7100472947 Force two-norm initial, final = 0.045003 7.18186e-07 Force max component initial, final = 0.0430564 5.97015e-07 Final line search alpha, max atom move = 1 5.97015e-07 Iterations, force evaluations = 853 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3303 | 4.3303 | 4.3303 | 0.0 | 84.69 Neigh | 0.025852 | 0.025852 | 0.025852 | 0.0 | 0.51 Comm | 0.16526 | 0.16526 | 0.16526 | 0.0 | 3.23 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.022012 | 0.022012 | 0.022012 | 0.0 | 0.43 Other | | 0.5694 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 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 : 1314564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314564 -10.707869 -10.707869 3.5727719 -1.8667768 1.4338531 11.151239 -10.707869 0 1314600 -10.707926 -10.707926 1.2771281 1.4944359 1.5153898 0.82155864 -10.707926 0 1314700 -10.70793 -10.70793 0.023868268 0.020310935 0.030901115 0.020392754 -10.70793 0 1314800 -10.70793 -10.70793 -0.017437483 -0.03740607 -0.018903172 0.0039967947 -10.70793 0 1314900 -10.70793 -10.70793 0.018568299 0.027178319 0.026494673 0.0020319046 -10.70793 0 1315000 -10.70793 -10.70793 0.0095798404 0.00081093289 0.015705656 0.012222932 -10.70793 0 1315100 -10.70793 -10.70793 1.0611452e-05 2.230408e-05 -5.6108151e-05 6.5638427e-05 -10.70793 0 1315200 -10.70793 -10.70793 -3.379327e-05 -8.6698304e-06 -4.1369992e-05 -5.1339987e-05 -10.70793 0 1315270 -10.70793 -10.70793 2.4645722e-09 2.4646953e-09 2.1470424e-09 2.781979e-09 -10.70793 0 Loop time of 4.23508 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7078688115 -10.707930162 -10.707930162 Force two-norm initial, final = 0.0306281 2.72514e-10 Force max component initial, final = 0.0293569 6.41017e-11 Final line search alpha, max atom move = 0.5 3.20509e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.51 | 3.51 | 3.51 | 0.0 | 82.88 Neigh | 0.062252 | 0.062252 | 0.062252 | 0.0 | 1.47 Comm | 0.14397 | 0.14397 | 0.14397 | 0.0 | 3.40 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0014255 | 0.0014255 | 0.0014255 | 0.0 | 0.03 Other | | 0.5172 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 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 : 1315270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315270 -10.706758 -10.706758 1.6288329 -1.3155599 0.72043018 5.4816283 -10.706758 0 1315300 -10.706774 -10.706774 0.011689109 0.055222654 -0.12024676 0.10009144 -10.706774 0 1315400 -10.706775 -10.706775 -0.0074921353 -0.018855493 0.0080083355 -0.011629248 -10.706775 0 1315500 -10.706775 -10.706775 -0.082092339 -0.065156689 -0.090564824 -0.090555503 -10.706775 0 1315600 -10.706775 -10.706775 -0.010666892 -0.0065803919 -0.012220964 -0.013199319 -10.706775 0 1315652 -10.706775 -10.706775 -2.306198e-07 1.5301181e-05 -2.2838507e-05 6.8454669e-06 -10.706775 0 Loop time of 2.26586 on 1 procs for 382 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7067575285 -10.7067751008 -10.7067751008 Force two-norm initial, final = 0.0153321 5.5849e-07 Force max component initial, final = 0.0144333 1.27902e-07 Final line search alpha, max atom move = 0.5 6.39512e-08 Iterations, force evaluations = 382 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9717 | 1.9717 | 1.9717 | 0.0 | 87.02 Neigh | 0.022527 | 0.022527 | 0.022527 | 0.0 | 0.99 Comm | 0.070691 | 0.070691 | 0.070691 | 0.0 | 3.12 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.03 Other | | 0.2001 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315652 -10.706596 -10.706596 0.18358146 -0.25891613 -0.076197799 0.88585831 -10.706596 0 1315700 -10.706598 -10.706598 -0.021130041 -0.027631961 -0.018006433 -0.017751728 -10.706598 0 1315800 -10.706598 -10.706598 -0.013018752 -0.021163502 -0.029066824 0.011174071 -10.706598 0 1315900 -10.706598 -10.706598 -0.00053992511 -1.4851285e-05 0.0017671001 -0.0033720242 -10.706598 0 1316000 -10.706598 -10.706598 0.0011772494 0.0013565252 0.00086230689 0.001312916 -10.706598 0 1316058 -10.706598 -10.706598 0.00032565201 0.00085317794 0.00075543865 -0.00063166055 -10.706598 0 Loop time of 2.42906 on 1 procs for 406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7065961916 -10.7065975492 -10.7065975492 Force two-norm initial, final = 0.00260355 3.51707e-06 Force max component initial, final = 0.00233268 2.24665e-06 Final line search alpha, max atom move = 1 2.24665e-06 Iterations, force evaluations = 406 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0108 | 2.0108 | 2.0108 | 0.0 | 82.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091884 | 0.091884 | 0.091884 | 0.0 | 3.78 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.03 Other | | 0.3254 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316058 -10.707397 -10.707397 -1.3476876 0.57730227 -0.38479626 -4.2355687 -10.707397 0 1316100 -10.707406 -10.707406 0.37696855 0.25258794 0.76304533 0.11527237 -10.707406 0 1316200 -10.707406 -10.707406 -0.0062755694 -0.01688484 -0.0071193899 0.0051775217 -10.707406 0 1316300 -10.707406 -10.707406 0.00071908532 0.0041615643 0.00018855778 -0.0021928661 -10.707406 0 1316400 -10.707406 -10.707406 -3.7680104e-05 -0.00036920517 7.3156839e-05 0.00018300802 -10.707406 0 1316420 -10.707406 -10.707406 4.2740253e-05 -7.8195365e-05 9.6534935e-05 0.00010988119 -10.707406 0 Loop time of 2.16939 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7073970943 -10.7074061163 -10.7074061163 Force two-norm initial, final = 0.0115256 5.0586e-07 Force max component initial, final = 0.0111534 2.89347e-07 Final line search alpha, max atom move = 0.5 1.44674e-07 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7386 | 1.7386 | 1.7386 | 0.0 | 80.14 Neigh | 0.022541 | 0.022541 | 0.022541 | 0.0 | 1.04 Comm | 0.065992 | 0.065992 | 0.065992 | 0.0 | 3.04 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.021097 | 0.021097 | 0.021097 | 0.0 | 0.97 Other | | 0.3211 | | | 14.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1316420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316420 -10.709138 -10.709138 -2.7011164 1.590966 -1.1290705 -8.5652446 -10.709138 0 1316500 -10.709177 -10.709177 0.013241363 0.0033355277 -0.26345248 0.29984104 -10.709177 0 1316600 -10.709177 -10.709177 0.04892922 -0.035060652 0.056447469 0.12540084 -10.709177 0 1316700 -10.709177 -10.709177 0.018597449 0.021552804 0.010889542 0.023350002 -10.709177 0 1316800 -10.709177 -10.709177 -0.0028467241 0.0027335655 -0.0026554459 -0.0086182918 -10.709177 0 1316900 -10.709177 -10.709177 -0.0010584321 0.0050545729 0.00029855932 -0.0085284286 -10.709177 0 1316974 -10.709177 -10.709177 4.2501356e-06 -7.2245113e-06 -2.362089e-06 2.2337007e-05 -10.709177 0 Loop time of 3.34498 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7091380659 -10.7091768777 -10.7091768777 Force two-norm initial, final = 0.0236152 6.28114e-08 Force max component initial, final = 0.0225532 5.8816e-08 Final line search alpha, max atom move = 1 5.8816e-08 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.814 | 2.814 | 2.814 | 0.0 | 84.13 Neigh | 0.0042791 | 0.0042791 | 0.0042791 | 0.0 | 0.13 Comm | 0.1384 | 0.1384 | 0.1384 | 0.0 | 4.14 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.03 Other | | 0.387 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1316974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316974 -10.711805 -10.711805 -4.0772049 2.4561526 -1.7168576 -12.97091 -10.711805 0 1317000 -10.711886 -10.711886 -0.059978879 -0.23802221 -0.16640033 0.2244859 -10.711886 0 1317100 -10.711895 -10.711895 0.072634776 0.075701128 0.082171937 0.060031264 -10.711895 0 1317200 -10.711895 -10.711895 -0.005870538 -0.0079752659 0.011071969 -0.020708317 -10.711895 0 1317300 -10.711895 -10.711895 -0.00026294913 -0.00012499993 -0.0017113728 0.0010475253 -10.711895 0 1317400 -10.711895 -10.711895 -7.0885825e-05 9.2883774e-05 -5.3624776e-05 -0.00025191647 -10.711895 0 1317500 -10.711895 -10.711895 -0.0003166155 -0.00025293863 -0.00076922908 7.2321214e-05 -10.711895 0 1317532 -10.711895 -10.711895 9.6739655e-05 0.00010418462 0.00011313417 7.2900178e-05 -10.711895 0 Loop time of 3.3429 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.711805242 -10.7118948229 -10.7118948229 Force two-norm initial, final = 0.0357829 4.64445e-07 Force max component initial, final = 0.0341494 2.97807e-07 Final line search alpha, max atom move = 1 2.97807e-07 Iterations, force evaluations = 558 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9393 | 2.9393 | 2.9393 | 0.0 | 87.93 Neigh | 0.0042334 | 0.0042334 | 0.0042334 | 0.0 | 0.13 Comm | 0.060959 | 0.060959 | 0.060959 | 0.0 | 1.82 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.03 Other | | 0.3371 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1317532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317532 -10.715373 -10.715373 -5.2438993 3.4922577 -2.2654695 -16.958486 -10.715373 0 1317600 -10.715527 -10.715527 -0.11024341 0.10110588 -0.17224491 -0.2595912 -10.715527 0 1317700 -10.715528 -10.715528 0.00033276694 -0.079964984 0.070844088 0.010119196 -10.715528 0 1317800 -10.715528 -10.715528 -0.058794585 -0.073509958 -0.12060405 0.017730248 -10.715528 0 1317900 -10.715528 -10.715528 -0.0086373868 -0.012445895 -0.0042441995 -0.0092220658 -10.715528 0 1318000 -10.715528 -10.715528 -0.0032443338 -0.011684504 0.0012238243 0.00072767827 -10.715528 0 1318100 -10.715528 -10.715528 -0.00048482132 -0.020054005 0.0070722254 0.011527316 -10.715528 0 1318200 -10.715528 -10.715528 0.00019435925 -0.00050480283 0.00042582204 0.00066205855 -10.715528 0 1318238 -10.715528 -10.715528 -5.1480067e-08 -5.1680613e-07 7.743952e-07 -4.1202927e-07 -10.715528 0 Loop time of 4.25192 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.715373206 -10.7155283649 -10.7155283649 Force two-norm initial, final = 0.0469298 1.33161e-07 Force max component initial, final = 0.0446392 3.34939e-08 Final line search alpha, max atom move = 0.5 1.6747e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5704 | 3.5704 | 3.5704 | 0.0 | 83.97 Neigh | 0.029023 | 0.029023 | 0.029023 | 0.0 | 0.68 Comm | 0.18022 | 0.18022 | 0.18022 | 0.0 | 4.24 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.03 Other | | 0.4707 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318238 -10.719776 -10.719776 -6.343695 4.2222727 -2.8285593 -20.424798 -10.719776 0 1318300 -10.720001 -10.720001 0.43387692 0.029552706 0.51644392 0.75563414 -10.720001 0 1318400 -10.720004 -10.720004 0.17017074 -0.018350547 0.23266738 0.29619537 -10.720004 0 1318500 -10.720005 -10.720005 0.035644962 0.088041293 -0.10827851 0.1271721 -10.720005 0 1318600 -10.720005 -10.720005 -0.055664663 -0.0059786845 -0.0098953426 -0.15111996 -10.720005 0 1318700 -10.720005 -10.720005 0.0054152911 0.0085273829 0.0087547042 -0.0010362139 -10.720005 0 1318800 -10.720005 -10.720005 0.00091894328 0.00055230481 0.00053335582 0.0016711692 -10.720005 0 1318900 -10.720005 -10.720005 -0.00038906692 -0.00090625033 -0.00088556383 0.0006246134 -10.720005 0 1318902 -10.720005 -10.720005 0.00018888482 0.00044906376 0.00045837705 -0.00034078635 -10.720005 0 Loop time of 4.01657 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7197759303 -10.7200049004 -10.7200049004 Force two-norm initial, final = 0.0565675 1.94934e-06 Force max component initial, final = 0.0537503 1.20598e-06 Final line search alpha, max atom move = 1 1.20598e-06 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4805 | 3.4805 | 3.4805 | 0.0 | 86.65 Neigh | 0.0064459 | 0.0064459 | 0.0064459 | 0.0 | 0.16 Comm | 0.14612 | 0.14612 | 0.14612 | 0.0 | 3.64 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.03 Other | | 0.3819 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1318902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318902 -10.724867 -10.724867 -7.3659182 4.5094604 -3.5007976 -23.106417 -10.724867 0 1319000 -10.725164 -10.725164 0.3063126 0.46139171 0.30137365 0.15617244 -10.725164 0 1319100 -10.725164 -10.725164 0.00075938632 0.0049118834 0.0019804216 -0.0046141461 -10.725164 0 1319200 -10.725164 -10.725164 -0.0033965357 -0.00017492431 -0.0035327248 -0.0064819579 -10.725164 0 1319300 -10.725164 -10.725164 -2.2825854e-05 -3.2852992e-06 -5.2533365e-05 -1.2658898e-05 -10.725164 0 1319400 -10.725164 -10.725164 6.8924345e-07 -5.4761719e-06 3.3978254e-06 4.1460768e-06 -10.725164 0 1319500 -10.725164 -10.725164 1.5395787e-08 -2.6626579e-09 1.8574022e-08 3.0275997e-08 -10.725164 0 1319574 -10.725164 -10.725164 -3.4084946e-09 3.5538031e-10 -5.9692064e-09 -4.6116575e-09 -10.725164 0 Loop time of 4.07753 on 1 procs for 672 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7248672046 -10.7251637288 -10.7251637288 Force two-norm initial, final = 0.0639726 2.45352e-11 Force max component initial, final = 0.0607893 1.56999e-11 Final line search alpha, max atom move = 1 1.56999e-11 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4858 | 3.4858 | 3.4858 | 0.0 | 85.49 Neigh | 0.052661 | 0.052661 | 0.052661 | 0.0 | 1.29 Comm | 0.065627 | 0.065627 | 0.065627 | 0.0 | 1.61 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0013115 | 0.0013115 | 0.0013115 | 0.0 | 0.03 Other | | 0.472 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 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 : 1319574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319574 -10.730378 -10.730378 -7.553828 5.414763 -3.8264655 -24.249782 -10.730378 0 1319600 -10.730675 -10.730675 -0.26008147 -1.3024389 -0.060544226 0.58273873 -10.730675 0 1319700 -10.730709 -10.730709 0.1532806 0.18262369 0.22388863 0.053329466 -10.730709 0 1319800 -10.730709 -10.730709 -0.023122188 -0.04947432 -0.063060758 0.043168513 -10.730709 0 1319900 -10.730709 -10.730709 -0.00078233977 0.0032586435 0.00050492759 -0.0061105904 -10.730709 0 1320000 -10.730709 -10.730709 0.00018130284 0.00024773742 -0.00063698098 0.00093315209 -10.730709 0 1320082 -10.730709 -10.730709 -6.9499092e-07 -3.4600254e-06 1.1809157e-06 1.9413689e-07 -10.730709 0 Loop time of 3.09391 on 1 procs for 508 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7303782695 -10.7307094185 -10.7307094185 Force two-norm initial, final = 0.0675584 1.03704e-08 Force max component initial, final = 0.0637762 9.09535e-09 Final line search alpha, max atom move = 1 9.09535e-09 Iterations, force evaluations = 508 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7413 | 2.7413 | 2.7413 | 0.0 | 88.60 Neigh | 0.069789 | 0.069789 | 0.069789 | 0.0 | 2.26 Comm | 0.1003 | 0.1003 | 0.1003 | 0.0 | 3.24 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.03 Other | | 0.1814 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1320082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320082 -10.735872 -10.735872 -7.3366681 5.6305517 -4.093644 -23.546912 -10.735872 0 1320100 -10.736147 -10.736147 0.065289492 -0.16617014 0.20887377 0.15316484 -10.736147 0 1320200 -10.736188 -10.736188 -0.010028855 -0.060934604 -0.01952182 0.05036986 -10.736188 0 1320300 -10.736188 -10.736188 0.10262508 0.13024634 0.084633435 0.092995464 -10.736188 0 1320400 -10.736188 -10.736188 -0.020985658 -0.025935763 -0.0083229159 -0.028698295 -10.736188 0 1320500 -10.736188 -10.736188 0.00051463207 -0.0009697035 -0.00083565643 0.0033492561 -10.736188 0 1320600 -10.736188 -10.736188 -0.0011459636 4.377913e-05 0.00010072551 -0.0035823954 -10.736188 0 1320700 -10.736188 -10.736188 0.0026086766 0.0020419858 0.0018253977 0.0039586464 -10.736188 0 1320800 -10.736188 -10.736188 8.3763951e-07 9.0712193e-06 1.1392038e-06 -7.6975046e-06 -10.736188 0 1320900 -10.736188 -10.736188 -6.2509894e-07 -2.7101436e-07 -1.0813405e-06 -5.2294199e-07 -10.736188 0 1320998 -10.736188 -10.736188 -3.0639657e-08 2.9024971e-08 -6.2690918e-08 -5.8253025e-08 -10.736188 0 Loop time of 5.53112 on 1 procs for 916 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7358720417 -10.7361878822 -10.7361878822 Force two-norm initial, final = 0.0659773 3.35787e-10 Force max component initial, final = 0.0619072 1.64786e-10 Final line search alpha, max atom move = 1 1.64786e-10 Iterations, force evaluations = 916 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7576 | 4.7576 | 4.7576 | 0.0 | 86.02 Neigh | 0.051715 | 0.051715 | 0.051715 | 0.0 | 0.93 Comm | 0.12693 | 0.12693 | 0.12693 | 0.0 | 2.29 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Modify | 0.018113 | 0.018113 | 0.018113 | 0.0 | 0.33 Other | | 0.5764 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1320998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320998 -10.740698 -10.740698 -6.3732266 5.2678216 -4.1102531 -20.277248 -10.740698 0 1321000 -10.740711 -10.740711 -2.1028448 -3.0563786 -2.8264723 -0.42568339 -10.740711 0 1321100 -10.740934 -10.740934 0.14034561 0.16380569 0.13488088 0.12235025 -10.740934 0 1321200 -10.740934 -10.740934 -0.018993571 0.060717206 -0.11261357 -0.0050843546 -10.740934 0 1321300 -10.740935 -10.740935 0.073369286 0.12438113 0.10077672 -0.0050499899 -10.740935 0 1321400 -10.740935 -10.740935 0.017293817 0.02510943 0.020383581 0.0063884399 -10.740935 0 1321500 -10.740935 -10.740935 -0.00010339185 0.00055516497 -0.0014036775 0.00053833702 -10.740935 0 1321600 -10.740935 -10.740935 -0.00040317211 -0.00015607279 -0.0012106207 0.00015717715 -10.740935 0 1321618 -10.740935 -10.740935 1.9199574e-05 0.00028153432 -0.00018944697 -3.4488621e-05 -10.740935 0 Loop time of 3.78535 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7406979531 -10.7409345387 -10.7409345387 Force two-norm initial, final = 0.0573559 9.19236e-07 Force max component initial, final = 0.0532943 7.39619e-07 Final line search alpha, max atom move = 1 7.39619e-07 Iterations, force evaluations = 620 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1879 | 3.1879 | 3.1879 | 0.0 | 84.22 Neigh | 0.06468 | 0.06468 | 0.06468 | 0.0 | 1.71 Comm | 0.039088 | 0.039088 | 0.039088 | 0.0 | 1.03 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.03 Other | | 0.4923 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 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 : 1321618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321618 -10.744055 -10.744055 -4.3185227 4.6823523 -3.7702783 -13.867642 -10.744055 0 1321700 -10.744169 -10.744169 0.019101439 -0.30933638 0.24943792 0.11720277 -10.744169 0 1321800 -10.744169 -10.744169 -0.019542931 -0.013899477 -0.036307774 -0.0084215425 -10.744169 0 1321900 -10.744169 -10.744169 0.014884094 -0.0077159819 0.027347624 0.025020641 -10.744169 0 1322000 -10.744169 -10.744169 0.0087502185 0.016243011 0.014908431 -0.0049007862 -10.744169 0 1322100 -10.744169 -10.744169 0.00011025198 4.7809043e-05 0.00046897048 -0.00018602359 -10.744169 0 1322200 -10.744169 -10.744169 6.9923358e-06 7.0906539e-06 -2.3119452e-06 1.6198299e-05 -10.744169 0 1322238 -10.744169 -10.744169 -9.6667767e-06 -1.7339293e-05 8.5390094e-06 -2.0200047e-05 -10.744169 0 Loop time of 3.74771 on 1 procs for 620 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7440553514 -10.744168776 -10.744168776 Force two-norm initial, final = 0.0405712 8.41875e-08 Force max component initial, final = 0.0364386 5.3081e-08 Final line search alpha, max atom move = 1 5.3081e-08 Iterations, force evaluations = 620 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2009 | 3.2009 | 3.2009 | 0.0 | 85.41 Neigh | 0.047275 | 0.047275 | 0.047275 | 0.0 | 1.26 Comm | 0.14097 | 0.14097 | 0.14097 | 0.0 | 3.76 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.03 Other | | 0.3571 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1322238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322238 -10.745169 -10.745169 -1.3169881 3.5470351 -3.0323553 -4.4656442 -10.745169 0 1322300 -10.745185 -10.745185 -0.14411604 0.21794442 -0.56023248 -0.090060069 -10.745185 0 1322400 -10.745186 -10.745186 -0.012812252 -0.041083801 -0.004320618 0.006967662 -10.745186 0 1322500 -10.745186 -10.745186 -0.031467219 -0.084546167 0.017571766 -0.027427255 -10.745186 0 1322600 -10.745186 -10.745186 -0.010494916 -0.010842079 -0.0078833497 -0.012759319 -10.745186 0 1322700 -10.745186 -10.745186 -6.216286e-05 -3.5468877e-05 2.6520447e-05 -0.00017754015 -10.745186 0 1322800 -10.745186 -10.745186 -3.5219671e-06 -1.6159467e-06 2.402525e-06 -1.135248e-05 -10.745186 0 1322900 -10.745186 -10.745186 -5.8335705e-07 -1.3922822e-07 -4.9694201e-07 -1.1139009e-06 -10.745186 0 1322947 -10.745186 -10.745186 -1.0935258e-09 -9.3645072e-10 -4.7794756e-09 2.435349e-09 -10.745186 0 Loop time of 4.23392 on 1 procs for 709 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7451689925 -10.7451862155 -10.7451862155 Force two-norm initial, final = 0.0172704 1.14874e-10 Force max component initial, final = 0.0117319 2.9111e-11 Final line search alpha, max atom move = 0.5 1.45555e-11 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6509 | 3.6509 | 3.6509 | 0.0 | 86.23 Neigh | 0.0021679 | 0.0021679 | 0.0021679 | 0.0 | 0.05 Comm | 0.22917 | 0.22917 | 0.22917 | 0.0 | 5.41 Output | 0.020646 | 0.020646 | 0.020646 | 0.0 | 0.49 Modify | 0.0013657 | 0.0013657 | 0.0013657 | 0.0 | 0.03 Other | | 0.3296 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1322947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322947 -10.743598 -10.743598 2.2749478 1.9425288 -1.9669062 6.8492208 -10.743598 0 1323000 -10.743628 -10.743628 -0.076963766 -0.10817247 -0.075505831 -0.047213 -10.743628 0 1323100 -10.743628 -10.743628 -0.0037583742 -0.00062614393 0.010891852 -0.021540831 -10.743628 0 1323200 -10.743628 -10.743628 -0.0012411537 -0.0010226744 0.0023158897 -0.0050166766 -10.743628 0 1323300 -10.743628 -10.743628 2.5041462e-05 -7.502386e-05 0.00019411678 -4.3968537e-05 -10.743628 0 1323302 -10.743628 -10.743628 -4.5279031e-08 2.2764135e-07 -4.0290047e-07 3.9422031e-08 -10.743628 0 Loop time of 2.19074 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7435978303 -10.7436283306 -10.7436283306 Force two-norm initial, final = 0.0199132 2.06451e-07 Force max component initial, final = 0.0179931 4.32019e-08 Final line search alpha, max atom move = 0.5 2.16009e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9107 | 1.9107 | 1.9107 | 0.0 | 87.22 Neigh | 0.023827 | 0.023827 | 0.023827 | 0.0 | 1.09 Comm | 0.05361 | 0.05361 | 0.05361 | 0.0 | 2.45 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.03 Other | | 0.2018 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323302 -10.739486 -10.739486 5.8184465 0.11550021 -0.7731597 18.112999 -10.739486 0 1323400 -10.739654 -10.739654 0.46778092 1.1245041 -0.13150913 0.41034777 -10.739654 0 1323500 -10.739658 -10.739658 0.21510207 0.15765812 0.49706178 -0.0094136801 -10.739658 0 1323600 -10.739659 -10.739659 0.0025826211 -0.012464119 0.022956378 -0.0027443962 -10.739659 0 1323700 -10.739659 -10.739659 -0.0020196043 -0.0013862838 -0.0019619648 -0.0027105643 -10.739659 0 1323800 -10.739659 -10.739659 -0.0002483718 -0.00018912647 -0.00024390363 -0.00031208529 -10.739659 0 1323853 -10.739659 -10.739659 0.00010410743 0.00026224359 0.00022209143 -0.00017201272 -10.739659 0 Loop time of 3.34189 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7394858809 -10.7396585365 -10.7396585365 Force two-norm initial, final = 0.0488432 1.7401e-06 Force max component initial, final = 0.0475872 6.89173e-07 Final line search alpha, max atom move = 1 6.89173e-07 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6729 | 2.6729 | 2.6729 | 0.0 | 79.98 Neigh | 0.040929 | 0.040929 | 0.040929 | 0.0 | 1.22 Comm | 0.15887 | 0.15887 | 0.15887 | 0.0 | 4.75 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.021467 | 0.021467 | 0.021467 | 0.0 | 0.64 Other | | 0.4476 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 1323853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323853 -10.733517 -10.733517 8.6566342 -1.5963107 0.30340797 27.262805 -10.733517 0 1323900 -10.733875 -10.733875 0.36770145 -0.19695028 0.51938529 0.78066933 -10.733875 0 1324000 -10.733887 -10.733887 0.0095864197 0.17566378 0.024523534 -0.17142806 -10.733887 0 1324100 -10.733888 -10.733888 0.011482829 -0.07235489 -0.042924093 0.14972747 -10.733888 0 1324200 -10.733888 -10.733888 -0.015167411 -0.013273212 0.066000819 -0.098229842 -10.733888 0 1324300 -10.733888 -10.733888 -0.026372039 -0.01288851 -0.060779 -0.0054486078 -10.733888 0 1324400 -10.733888 -10.733888 -0.028397492 -0.022495905 -0.033279935 -0.029416635 -10.733888 0 1324500 -10.733888 -10.733888 -0.0072694616 -0.026596994 0.014876868 -0.010088259 -10.733888 0 1324600 -10.733888 -10.733888 0.0014279733 0.0034926712 0.0035176396 -0.002726391 -10.733888 0 1324700 -10.733888 -10.733888 0.00052481202 0.00039521809 0.00034764396 0.00083157401 -10.733888 0 1324800 -10.733888 -10.733888 -7.8444513e-05 -0.00012956292 -0.00013010653 2.4335913e-05 -10.733888 0 1324900 -10.733888 -10.733888 -1.0823023e-05 1.501145e-06 -2.3470733e-06 -3.162314e-05 -10.733888 0 1324908 -10.733888 -10.733888 7.1524499e-07 -3.6832332e-06 -3.3872987e-06 9.2162669e-06 -10.733888 0 Loop time of 6.41473 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7335166358 -10.7338884825 -10.7338884825 Force two-norm initial, final = 0.0735331 4.63012e-08 Force max component initial, final = 0.0716412 2.42163e-08 Final line search alpha, max atom move = 0.5 1.21082e-08 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4631 | 5.4631 | 5.4631 | 0.0 | 85.16 Neigh | 0.029118 | 0.029118 | 0.029118 | 0.0 | 0.45 Comm | 0.19746 | 0.19746 | 0.19746 | 0.0 | 3.08 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.01 Modify | 0.018443 | 0.018443 | 0.018443 | 0.0 | 0.29 Other | | 0.7063 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324908 -10.726587 -10.726587 10.411049 -2.913009 1.0915215 33.054635 -10.726587 0 1325000 -10.727116 -10.727116 -0.033436859 0.071653054 -0.028774199 -0.14318943 -10.727116 0 1325100 -10.727117 -10.727117 -0.15446897 -0.10993999 -0.1358328 -0.21763413 -10.727117 0 1325200 -10.727117 -10.727117 -0.016592873 -0.042245226 -0.018681321 0.011147927 -10.727117 0 1325300 -10.727117 -10.727117 -0.011130825 -0.0090363575 -0.014114372 -0.010241744 -10.727117 0 1325400 -10.727117 -10.727117 0.0022051877 -0.0011327407 0.0026185228 0.0051297812 -10.727117 0 1325500 -10.727117 -10.727117 -0.0032663942 0.0017743117 0.0043145987 -0.015888093 -10.727117 0 1325600 -10.727117 -10.727117 -7.7488935e-05 0.00080368725 -0.0039976661 0.002961512 -10.727117 0 1325670 -10.727117 -10.727117 6.3187331e-06 1.8588083e-05 2.029818e-05 -1.9930064e-05 -10.727117 0 Loop time of 4.62714 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7265870873 -10.7271166495 -10.7271166495 Force two-norm initial, final = 0.0893555 1.57912e-07 Force max component initial, final = 0.0868889 5.33745e-08 Final line search alpha, max atom move = 1 5.33745e-08 Iterations, force evaluations = 762 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0659 | 4.0659 | 4.0659 | 0.0 | 87.87 Neigh | 0.008667 | 0.008667 | 0.008667 | 0.0 | 0.19 Comm | 0.14603 | 0.14603 | 0.14603 | 0.0 | 3.16 Output | 0.020658 | 0.020658 | 0.020658 | 0.0 | 0.45 Modify | 0.0015008 | 0.0015008 | 0.0015008 | 0.0 | 0.03 Other | | 0.3844 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 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 : 1325670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325670 -10.719483 -10.719483 11.06366 -3.708013 1.5482651 35.350729 -10.719483 0 1325700 -10.720038 -10.720038 -0.23673848 -0.53994392 -0.58683959 0.41656807 -10.720038 0 1325800 -10.720076 -10.720076 -0.0071079169 -0.089758556 -0.11676137 0.18519617 -10.720076 0 1325900 -10.720077 -10.720077 -0.033617043 -0.049668742 -0.07003811 0.018855721 -10.720077 0 1326000 -10.720077 -10.720077 0.0068196834 0.015724068 -0.014252931 0.018987912 -10.720077 0 1326100 -10.720077 -10.720077 -0.0043726359 -0.0094780696 0.005645846 -0.0092856843 -10.720077 0 1326200 -10.720077 -10.720077 0.0025615204 0.012936572 -0.0065902508 0.0013382403 -10.720077 0 1326300 -10.720077 -10.720077 6.0130074e-05 -0.00015583993 0.00077699607 -0.00044076592 -10.720077 0 1326385 -10.720077 -10.720077 5.6576216e-05 5.5572915e-05 6.0639095e-05 5.3516638e-05 -10.720077 0 Loop time of 4.37643 on 1 procs for 715 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7194833688 -10.7200767682 -10.7200767682 Force two-norm initial, final = 0.0957285 6.71483e-07 Force max component initial, final = 0.0929616 1.59521e-07 Final line search alpha, max atom move = 0.5 7.97603e-08 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7399 | 3.7399 | 3.7399 | 0.0 | 85.46 Neigh | 0.053777 | 0.053777 | 0.053777 | 0.0 | 1.23 Comm | 0.16118 | 0.16118 | 0.16118 | 0.0 | 3.68 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0013819 | 0.0013819 | 0.0013819 | 0.0 | 0.03 Other | | 0.4199 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 1326385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326385 -10.712761 -10.712761 10.805315 -4.3619052 1.7755922 35.002258 -10.712761 0 1326400 -10.713238 -10.713238 -2.6352318 -16.192773 1.2707921 7.0162857 -10.713238 0 1326500 -10.713307 -10.713307 -0.686047 0.40781037 -2.1220166 -0.34393471 -10.713307 0 1326600 -10.713326 -10.713326 -0.17313327 -0.48005073 0.28861618 -0.32796526 -10.713326 0 1326700 -10.71333 -10.71333 0.27356026 0.20229043 0.69064335 -0.072252983 -10.71333 0 1326800 -10.713331 -10.713331 -0.0090357444 -0.079007906 0.21611967 -0.16421899 -10.713331 0 1326900 -10.713331 -10.713331 -0.00099578465 0.00011074288 -2.5672396e-05 -0.0030724244 -10.713331 0 1327000 -10.713331 -10.713331 -7.1290546e-06 2.5596505e-05 -2.0299605e-06 -4.4953708e-05 -10.713331 0 1327025 -10.713331 -10.713331 -6.7403684e-06 -1.0105796e-05 -1.2812424e-05 2.6971145e-06 -10.713331 0 Loop time of 3.93633 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 = -10.7127608773 -10.713331468 -10.713331468 Force two-norm initial, final = 0.0949733 5.97608e-08 Force max component initial, final = 0.0920857 3.37203e-08 Final line search alpha, max atom move = 1 3.37203e-08 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4003 | 3.4003 | 3.4003 | 0.0 | 86.38 Neigh | 0.053121 | 0.053121 | 0.053121 | 0.0 | 1.35 Comm | 0.081317 | 0.081317 | 0.081317 | 0.0 | 2.07 Output | 0.020628 | 0.020628 | 0.020628 | 0.0 | 0.52 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.03 Other | | 0.3797 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 1327025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327025 -10.706756 -10.706756 10.007657 -4.0759044 1.7429404 32.355936 -10.706756 0 1327100 -10.707233 -10.707233 -2.9147718 -2.8580245 -1.147677 -4.738614 -10.707233 0 1327200 -10.707241 -10.707241 0.086940512 -0.035349504 0.28805351 0.008117533 -10.707241 0 1327300 -10.707242 -10.707242 0.021719267 -0.11965354 0.067265027 0.11754632 -10.707242 0 1327400 -10.707242 -10.707242 -0.018251679 -0.022685515 -0.016786362 -0.01528316 -10.707242 0 1327500 -10.707242 -10.707242 0.0028890614 -0.0060907506 0.0047384787 0.010019456 -10.707242 0 1327600 -10.707242 -10.707242 0.0024166059 0.00034708231 0.0042236423 0.0026790931 -10.707242 0 1327700 -10.707242 -10.707242 0.002968134 0.0029187012 0.0048156698 0.001170031 -10.707242 0 1327789 -10.707242 -10.707242 4.0524289e-05 0.00011100036 8.2222737e-05 -7.1650231e-05 -10.707242 0 Loop time of 4.69486 on 1 procs for 764 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7067559436 -10.7072420051 -10.7072420051 Force two-norm initial, final = 0.0878142 4.66327e-07 Force max component initial, final = 0.085162 2.92312e-07 Final line search alpha, max atom move = 0.5 1.46156e-07 Iterations, force evaluations = 764 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9497 | 3.9497 | 3.9497 | 0.0 | 84.13 Neigh | 0.07768 | 0.07768 | 0.07768 | 0.0 | 1.65 Comm | 0.1467 | 0.1467 | 0.1467 | 0.0 | 3.12 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0014815 | 0.0014815 | 0.0014815 | 0.0 | 0.03 Other | | 0.519 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327789 -10.701607 -10.701607 8.3525631 -3.9413161 1.3385505 27.660455 -10.701607 0 1327800 -10.701898 -10.701898 -0.79449779 -0.85450909 0.014992267 -1.5439765 -10.701898 0 1327900 -10.701971 -10.701971 0.050334922 -0.036245403 -0.0073856249 0.19463579 -10.701971 0 1328000 -10.701972 -10.701972 -0.055366452 -0.017905071 -0.049255911 -0.098938375 -10.701972 0 1328100 -10.701972 -10.701972 0.012501537 0.0025821535 0.057078754 -0.022156298 -10.701972 0 1328200 -10.701972 -10.701972 -0.0060409118 -0.0059657391 -0.0059398675 -0.0062171289 -10.701972 0 1328300 -10.701972 -10.701972 0.0010710381 0.0015224837 0.0049408379 -0.0032502072 -10.701972 0 1328389 -10.701972 -10.701972 0.00020747595 0.00018286102 -4.4486243e-05 0.00048405309 -10.701972 0 Loop time of 3.63086 on 1 procs for 600 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7016065522 -10.7019724919 -10.7019724919 Force two-norm initial, final = 0.075265 1.38976e-06 Force max component initial, final = 0.0728347 1.27457e-06 Final line search alpha, max atom move = 1 1.27457e-06 Iterations, force evaluations = 600 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0656 | 3.0656 | 3.0656 | 0.0 | 84.43 Neigh | 0.02799 | 0.02799 | 0.02799 | 0.0 | 0.77 Comm | 0.22184 | 0.22184 | 0.22184 | 0.0 | 6.11 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.03 Other | | 0.314 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1328389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328389 -10.69736 -10.69736 7.1118369 -3.1062223 1.0154697 23.426263 -10.69736 0 1328400 -10.697566 -10.697566 -0.66573101 -0.56750904 -0.82199873 -0.60768525 -10.697566 0 1328500 -10.69762 -10.69762 -0.083026748 0.11613068 -0.026090807 -0.33912012 -10.69762 0 1328600 -10.69762 -10.69762 -0.026100984 -0.068733557 0.017201339 -0.026770733 -10.69762 0 1328700 -10.69762 -10.69762 0.028086905 0.019483708 0.071585726 -0.00680872 -10.69762 0 1328800 -10.69762 -10.69762 0.00079425483 0.001545821 0.00066189393 0.0001750496 -10.69762 0 1328900 -10.69762 -10.69762 7.4427015e-05 7.8238453e-05 0.00018779017 -4.2747581e-05 -10.69762 0 1328928 -10.69762 -10.69762 -4.0995923e-07 6.5460478e-05 6.1095699e-05 -0.00012778605 -10.69762 0 Loop time of 3.2525 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 = -10.6973595681 -10.6976198324 -10.6976198324 Force two-norm initial, final = 0.0636199 4.12932e-07 Force max component initial, final = 0.0617087 3.36606e-07 Final line search alpha, max atom move = 1 3.36606e-07 Iterations, force evaluations = 539 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7892 | 2.7892 | 2.7892 | 0.0 | 85.75 Neigh | 0.024826 | 0.024826 | 0.024826 | 0.0 | 0.76 Comm | 0.10114 | 0.10114 | 0.10114 | 0.0 | 3.11 Output | 0.020685 | 0.020685 | 0.020685 | 0.0 | 0.64 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.03 Other | | 0.3156 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328928 -10.694067 -10.694067 5.9498605 -2.1558956 1.1026604 18.902817 -10.694067 0 1329000 -10.694232 -10.694232 0.57463032 -0.30081842 0.15089438 1.873815 -10.694232 0 1329100 -10.694234 -10.694234 0.10313511 0.35028099 -0.14370651 0.10283084 -10.694234 0 1329200 -10.694235 -10.694235 0.079405941 0.0069115691 0.044045329 0.18726093 -10.694235 0 1329300 -10.694236 -10.694236 -0.045650191 0.062243871 -0.26256565 0.063371211 -10.694236 0 1329400 -10.694237 -10.694237 0.00031745015 -0.00028212173 8.9758509e-05 0.0011447137 -10.694237 0 1329500 -10.694237 -10.694237 0.0011176125 0.00091989602 0.0017695062 0.00066343526 -10.694237 0 1329600 -10.694237 -10.694237 -1.0048947e-05 0.00010051398 -2.7645718e-05 -0.0001030151 -10.694237 0 1329634 -10.694237 -10.694237 6.3097672e-10 -1.7065096e-07 2.459697e-07 -7.3425812e-08 -10.694237 0 Loop time of 4.2715 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6940670141 -10.6942365401 -10.6942365401 Force two-norm initial, final = 0.0512405 1.61667e-08 Force max component initial, final = 0.0498096 3.59858e-09 Final line search alpha, max atom move = 0.5 1.79929e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.734 | 3.734 | 3.734 | 0.0 | 87.42 Neigh | 0.046224 | 0.046224 | 0.046224 | 0.0 | 1.08 Comm | 0.086665 | 0.086665 | 0.086665 | 0.0 | 2.03 Output | 0.020606 | 0.020606 | 0.020606 | 0.0 | 0.48 Modify | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 0.03 Other | | 0.3826 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 1329634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329634 -10.691706 -10.691706 3.8751227 -2.2919749 0.64758218 13.269761 -10.691706 0 1329700 -10.691784 -10.691784 -0.1771708 0.50801968 -0.27783424 -0.76169783 -10.691784 0 1329800 -10.69179 -10.69179 -0.090986221 -0.16235234 0.25885368 -0.36946 -10.69179 0 1329900 -10.691792 -10.691792 -0.109818 -0.16051625 0.096663716 -0.26560147 -10.691792 0 1330000 -10.691793 -10.691793 0.0017657395 0.12686548 -0.078984 -0.042584265 -10.691793 0 1330100 -10.691793 -10.691793 0.0032159612 0.0047358694 -0.0073530771 0.012265091 -10.691793 0 1330200 -10.691793 -10.691793 -0.0012635443 -0.0014252438 -0.0027742442 0.00040885507 -10.691793 0 1330300 -10.691793 -10.691793 -6.2882719e-05 1.4934324e-05 -0.0001198209 -8.3761584e-05 -10.691793 0 1330317 -10.691793 -10.691793 -1.8546907e-05 -5.9141928e-06 -2.4352304e-05 -2.5374224e-05 -10.691793 0 Loop time of 4.07939 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6917061 -10.6917927927 -10.6917927927 Force two-norm initial, final = 0.0362653 1.11933e-07 Force max component initial, final = 0.0349761 6.68802e-08 Final line search alpha, max atom move = 1 6.68802e-08 Iterations, force evaluations = 683 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4053 | 3.4053 | 3.4053 | 0.0 | 83.47 Neigh | 0.019508 | 0.019508 | 0.019508 | 0.0 | 0.48 Comm | 0.12232 | 0.12232 | 0.12232 | 0.0 | 3.00 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0013015 | 0.0013015 | 0.0013015 | 0.0 | 0.03 Other | | 0.5308 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330317 -10.690233 -10.690233 2.7415955 -1.1664348 0.63803911 8.7531823 -10.690233 0 1330400 -10.69027 -10.69027 -0.11242542 -0.096481902 -0.076482511 -0.16431185 -10.69027 0 1330500 -10.69027 -10.69027 -0.0025286247 0.0065982392 -0.016382251 0.0021981381 -10.69027 0 1330600 -10.69027 -10.69027 -0.0092557863 -0.0069754856 -0.012743887 -0.0080479866 -10.69027 0 1330700 -10.69027 -10.69027 -0.00069292313 -0.00047371897 -0.00081075529 -0.00079429512 -10.69027 0 1330800 -10.69027 -10.69027 -0.00095453423 -0.0013160696 -0.00047033268 -0.0010772004 -10.69027 0 1330900 -10.69027 -10.69027 -2.0017433e-06 -2.6918083e-06 -2.3420369e-06 -9.7138479e-07 -10.69027 0 1330933 -10.69027 -10.69027 5.143734e-07 -1.4765191e-06 1.0803439e-06 1.9392954e-06 -10.69027 0 Loop time of 3.68213 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6902334892 -10.6902704584 -10.6902704584 Force two-norm initial, final = 0.023795 7.03724e-09 Force max component initial, final = 0.0230758 5.11253e-09 Final line search alpha, max atom move = 1 5.11253e-09 Iterations, force evaluations = 616 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1476 | 3.1476 | 3.1476 | 0.0 | 85.48 Neigh | 0.0032492 | 0.0032492 | 0.0032492 | 0.0 | 0.09 Comm | 0.075063 | 0.075063 | 0.075063 | 0.0 | 2.04 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.03 Other | | 0.4548 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 1330933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330933 -10.68964 -10.68964 1.2367093 -0.4625154 0.37100056 3.8016428 -10.68964 0 1331000 -10.689648 -10.689648 -0.0064838091 -0.14480004 0.076346869 0.049001742 -10.689648 0 1331100 -10.689648 -10.689648 0.019891793 0.090849778 0.0023712962 -0.033545696 -10.689648 0 1331200 -10.689648 -10.689648 -0.0016872754 0.01123408 -0.030087196 0.01379129 -10.689648 0 1331300 -10.689648 -10.689648 0.010789183 0.06379576 -0.091174417 0.059746207 -10.689648 0 1331400 -10.689648 -10.689648 0.00013932908 -0.00062345966 0.00024056184 0.00080088505 -10.689648 0 1331500 -10.689648 -10.689648 5.1263673e-05 4.2384665e-05 4.5598589e-05 6.5807764e-05 -10.689648 0 1331600 -10.689648 -10.689648 3.4939401e-06 2.5460849e-06 4.8590663e-06 3.0766691e-06 -10.689648 0 1331639 -10.689648 -10.689648 1.7743476e-09 1.4767208e-08 -1.3249113e-08 3.8049483e-09 -10.689648 0 Loop time of 4.22271 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6896403791 -10.6896482522 -10.6896482522 Force two-norm initial, final = 0.0103528 3.87576e-09 Force max component initial, final = 0.0100235 9.80754e-10 Final line search alpha, max atom move = 0.5 4.90377e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3949 | 3.3949 | 3.3949 | 0.0 | 80.40 Neigh | 0.002178 | 0.002178 | 0.002178 | 0.0 | 0.05 Comm | 0.17601 | 0.17601 | 0.17601 | 0.0 | 4.17 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.021808 | 0.021808 | 0.021808 | 0.0 | 0.52 Other | | 0.6276 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331639 -10.689915 -10.689915 -0.43701645 0.18662697 -0.069894177 -1.4277821 -10.689915 0 1331700 -10.689917 -10.689917 -0.024848741 -0.034121546 -0.014674094 -0.025750585 -10.689917 0 1331800 -10.689917 -10.689917 0.037612323 0.053601872 -0.027627592 0.086862688 -10.689917 0 1331900 -10.689917 -10.689917 -0.03444128 -0.0048258267 -0.011933769 -0.086564243 -10.689917 0 1332000 -10.689917 -10.689917 -0.00924098 -0.010461391 -0.00090402239 -0.016357526 -10.689917 0 1332100 -10.689917 -10.689917 0.0056016822 0.0069251758 0.0080424551 0.0018374158 -10.689917 0 1332200 -10.689917 -10.689917 0.00012559622 -0.0032707956 0.0022291288 0.0014184554 -10.689917 0 1332284 -10.689917 -10.689917 -4.5483949e-05 -0.00058756405 0.00024673107 0.00020438113 -10.689917 0 Loop time of 3.84708 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6899152131 -10.6899172747 -10.6899172747 Force two-norm initial, final = 0.00394187 2.03982e-06 Force max component initial, final = 0.00376476 1.54923e-06 Final line search alpha, max atom move = 1 1.54923e-06 Iterations, force evaluations = 645 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4505 | 3.4505 | 3.4505 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10044 | 0.10044 | 0.10044 | 0.0 | 2.61 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0012579 | 0.0012579 | 0.0012579 | 0.0 | 0.03 Other | | 0.2947 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332284 -10.691059 -10.691059 -1.8749404 0.84885524 -0.31869804 -6.1549784 -10.691059 0 1332300 -10.691076 -10.691076 0.21835545 2.3804887 -0.89576762 -0.82965473 -10.691076 0 1332400 -10.691079 -10.691079 0.025024154 -0.057772785 0.33297916 -0.20013391 -10.691079 0 1332500 -10.69108 -10.69108 -0.095476068 -0.17506207 -0.055625765 -0.055740367 -10.69108 0 1332600 -10.69108 -10.69108 0.034097148 0.036514459 0.078004475 -0.012227491 -10.69108 0 1332700 -10.69108 -10.69108 0.0051053387 0.015140297 -0.034838485 0.035014204 -10.69108 0 1332800 -10.69108 -10.69108 0.001015101 0.001441581 0.0022394155 -0.00063569346 -10.69108 0 1332900 -10.69108 -10.69108 -0.00021929065 -0.00043808728 -0.00023999848 2.0213802e-05 -10.69108 0 1333000 -10.69108 -10.69108 2.9007355e-07 5.3621734e-07 2.1386209e-07 1.2014123e-07 -10.69108 0 1333100 -10.69108 -10.69108 -7.7941047e-07 -2.1435196e-06 -2.9574675e-06 2.7627557e-06 -10.69108 0 1333200 -10.69108 -10.69108 -3.4754698e-09 -8.202494e-09 4.8259503e-10 -2.7065104e-09 -10.69108 0 1333261 -10.69108 -10.69108 2.2974797e-09 3.4981854e-09 8.536631e-10 2.5405905e-09 -10.69108 0 Loop time of 5.8146 on 1 procs for 977 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6910591208 -10.6910798121 -10.6910798121 Force two-norm initial, final = 0.0167465 1.46007e-11 Force max component initial, final = 0.0162289 9.22263e-12 Final line search alpha, max atom move = 1 9.22263e-12 Iterations, force evaluations = 977 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7641 | 4.7641 | 4.7641 | 0.0 | 81.93 Neigh | 0.02249 | 0.02249 | 0.02249 | 0.0 | 0.39 Comm | 0.21005 | 0.21005 | 0.21005 | 0.0 | 3.61 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 Modify | 0.0019028 | 0.0019028 | 0.0019028 | 0.0 | 0.03 Other | | 0.8157 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333261 -10.693099 -10.693099 -3.3008429 1.7388213 -0.56955676 -11.071793 -10.693099 0 1333300 -10.693158 -10.693158 -0.19096411 -0.56982535 -0.40468354 0.40161657 -10.693158 0 1333400 -10.693161 -10.693161 -0.29273621 -0.44923111 -0.33894491 -0.090032611 -10.693161 0 1333500 -10.693161 -10.693161 -0.10559259 -0.18355987 -0.13985618 0.0066382778 -10.693161 0 1333600 -10.693162 -10.693162 -0.071406488 -0.042635702 -0.13440217 -0.037181593 -10.693162 0 1333700 -10.693162 -10.693162 0.0067227328 0.0049152951 0.023212988 -0.0079600846 -10.693162 0 1333800 -10.693162 -10.693162 -0.0038557894 -0.0031415574 -0.0031163447 -0.0053094661 -10.693162 0 1333900 -10.693162 -10.693162 0.00042755401 0.0028328985 -0.001719671 0.00016943457 -10.693162 0 1334000 -10.693162 -10.693162 0.00066165983 0.00026181384 0.00023138687 0.0014917788 -10.693162 0 1334100 -10.693162 -10.693162 2.7243213e-05 2.2736642e-05 3.7374467e-05 2.1618531e-05 -10.693162 0 1334200 -10.693162 -10.693162 9.6158773e-05 4.1767083e-05 0.00018577798 6.0931256e-05 -10.693162 0 1334210 -10.693162 -10.693162 5.2517372e-05 6.3205942e-05 3.7210048e-05 5.7136127e-05 -10.693162 0 Loop time of 5.67439 on 1 procs for 949 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.693098887 -10.6931620217 -10.6931620217 Force two-norm initial, final = 0.0301563 2.67418e-07 Force max component initial, final = 0.0291901 1.66606e-07 Final line search alpha, max atom move = 1 1.66606e-07 Iterations, force evaluations = 949 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8708 | 4.8708 | 4.8708 | 0.0 | 85.84 Neigh | 0.004266 | 0.004266 | 0.004266 | 0.0 | 0.08 Comm | 0.14431 | 0.14431 | 0.14431 | 0.0 | 2.54 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.01 Modify | 0.0018749 | 0.0018749 | 0.0018749 | 0.0 | 0.03 Other | | 0.6529 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334210 -10.696061 -10.696061 -4.8028213 2.0816385 -0.85304467 -15.637058 -10.696061 0 1334300 -10.696186 -10.696186 -0.11345488 -0.35374791 0.35260192 -0.33921866 -10.696186 0 1334400 -10.696187 -10.696187 -0.21105535 -0.12092472 -0.4469818 -0.065259533 -10.696187 0 1334500 -10.696188 -10.696188 -0.20164288 -0.2129162 -0.2839071 -0.10810535 -10.696188 0 1334600 -10.696188 -10.696188 -0.049803581 0.014956493 0.0038039549 -0.16817119 -10.696188 0 1334700 -10.696188 -10.696188 -0.010150856 -0.040830916 0.0013443904 0.0090339586 -10.696188 0 1334800 -10.696188 -10.696188 -0.00060110312 0.0009308642 -0.0021457888 -0.00058838471 -10.696188 0 1334900 -10.696188 -10.696188 -0.00037946785 -0.0010098771 0.00036591681 -0.00049444321 -10.696188 0 1334926 -10.696188 -10.696188 2.3044727e-06 1.5058311e-06 9.6268918e-06 -4.2193047e-06 -10.696188 0 Loop time of 4.30598 on 1 procs for 716 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6960611198 -10.6961880304 -10.6961880304 Force two-norm initial, final = 0.0424614 4.04386e-07 Force max component initial, final = 0.0412189 1.0731e-07 Final line search alpha, max atom move = 0.5 5.3655e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5398 | 3.5398 | 3.5398 | 0.0 | 82.21 Neigh | 0.028523 | 0.028523 | 0.028523 | 0.0 | 0.66 Comm | 0.18532 | 0.18532 | 0.18532 | 0.0 | 4.30 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.038073 | 0.038073 | 0.038073 | 0.0 | 0.88 Other | | 0.514 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 15 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334926 -10.699953 -10.699953 -6.1407473 2.2801208 -1.054355 -19.648008 -10.699953 0 1335000 -10.700153 -10.700153 -0.83078567 -0.64314313 -0.73695124 -1.1122627 -10.700153 0 1335100 -10.70016 -10.70016 0.12227055 0.14831369 0.34554945 -0.12705148 -10.70016 0 1335200 -10.700161 -10.700161 0.0077384681 0.0062514507 -0.02537113 0.042335083 -10.700161 0 1335300 -10.700161 -10.700161 -0.00127608 -0.0049532606 -0.0029005559 0.0040255766 -10.700161 0 1335400 -10.700161 -10.700161 -0.00095526627 -0.0037688975 0.0029168115 -0.0020137129 -10.700161 0 1335500 -10.700161 -10.700161 0.001370417 0.0022243235 0.0014469877 0.0004399399 -10.700161 0 1335572 -10.700161 -10.700161 -5.0886462e-06 -7.6681035e-06 -4.48433e-06 -3.1135051e-06 -10.700161 0 Loop time of 3.9233 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 = -10.6999532248 -10.7001609473 -10.7001609473 Force two-norm initial, final = 0.053279 3.56094e-08 Force max component initial, final = 0.0517789 2.02009e-08 Final line search alpha, max atom move = 1 2.02009e-08 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2611 | 3.2611 | 3.2611 | 0.0 | 83.12 Neigh | 0.032144 | 0.032144 | 0.032144 | 0.0 | 0.82 Comm | 0.18713 | 0.18713 | 0.18713 | 0.0 | 4.77 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.00 Modify | 0.021631 | 0.021631 | 0.021631 | 0.0 | 0.55 Other | | 0.4211 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1335572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335572 -10.704762 -10.704762 -7.177431 3.0391248 -1.0930661 -23.478352 -10.704762 0 1335600 -10.705038 -10.705038 -4.8544313 0.1906387 -7.3500094 -7.4039231 -10.705038 0 1335700 -10.70506 -10.70506 -0.23955566 -0.56273149 -0.10338505 -0.052550435 -10.70506 0 1335800 -10.705062 -10.705062 -0.22576162 -0.099128465 -0.32997041 -0.24818599 -10.705062 0 1335900 -10.705063 -10.705063 -0.14352111 -0.021309465 -0.042137603 -0.36711625 -10.705063 0 1336000 -10.705063 -10.705063 -0.01037698 0.031204261 -0.030682824 -0.031652375 -10.705063 0 1336100 -10.705063 -10.705063 -0.0027881595 -0.0006774305 -0.0061538416 -0.0015332065 -10.705063 0 1336200 -10.705063 -10.705063 -0.0025741088 -0.002541884 -0.0092377348 0.0040572925 -10.705063 0 1336300 -10.705063 -10.705063 0.00045091311 0.00027959995 0.00016873537 0.00090440401 -10.705063 0 1336386 -10.705063 -10.705063 9.7261692e-05 7.9565863e-05 5.7578226e-05 0.00015464099 -10.705063 0 Loop time of 4.90439 on 1 procs for 814 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7047618339 -10.7050629494 -10.7050629494 Force two-norm initial, final = 0.0637442 5.37345e-07 Force max component initial, final = 0.0618539 4.07409e-07 Final line search alpha, max atom move = 1 4.07409e-07 Iterations, force evaluations = 814 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0137 | 4.0137 | 4.0137 | 0.0 | 81.84 Neigh | 0.072989 | 0.072989 | 0.072989 | 0.0 | 1.49 Comm | 0.25425 | 0.25425 | 0.25425 | 0.0 | 5.18 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0016611 | 0.0016611 | 0.0016611 | 0.0 | 0.03 Other | | 0.5615 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336386 -10.710423 -10.710423 -8.3434717 3.301736 -1.4177133 -26.914438 -10.710423 0 1336400 -10.710744 -10.710744 0.41946962 1.9047652 -3.3990976 2.7527413 -10.710744 0 1336500 -10.710819 -10.710819 -0.27688891 -0.22803395 -0.88674288 0.2841101 -10.710819 0 1336600 -10.710822 -10.710822 0.14572279 0.27229971 0.31309599 -0.14822733 -10.710822 0 1336700 -10.710823 -10.710823 0.06927881 -0.15537975 0.073886617 0.28932956 -10.710823 0 1336800 -10.710824 -10.710824 -0.0039216769 -0.0026958315 -0.0035997309 -0.0054694683 -10.710824 0 1336900 -10.710824 -10.710824 0.011846304 0.01838125 0.016413477 0.00074418631 -10.710824 0 1337000 -10.710824 -10.710824 0.0028212324 0.0053845964 0.0049573738 -0.0018782731 -10.710824 0 1337100 -10.710824 -10.710824 -1.9031866e-05 -0.003421951 0.00012254611 0.0032423093 -10.710824 0 1337200 -10.710824 -10.710824 0.00016884461 -0.00023439202 0.00024295294 0.00049797292 -10.710824 0 1337238 -10.710824 -10.710824 6.4334469e-07 4.0026944e-06 -1.5113525e-07 -1.9215251e-06 -10.710824 0 Loop time of 5.13945 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7104228383 -10.7108243425 -10.7108243425 Force two-norm initial, final = 0.0730377 1.52517e-08 Force max component initial, final = 0.0708806 1.0536e-08 Final line search alpha, max atom move = 1 1.0536e-08 Iterations, force evaluations = 852 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1489 | 4.1489 | 4.1489 | 0.0 | 80.73 Neigh | 0.033077 | 0.033077 | 0.033077 | 0.0 | 0.64 Comm | 0.19433 | 0.19433 | 0.19433 | 0.0 | 3.78 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.01794 | 0.01794 | 0.01794 | 0.0 | 0.35 Other | | 0.7449 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1337238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337238 -10.716824 -10.716824 -8.9683029 3.9162995 -1.4675759 -29.353632 -10.716824 0 1337300 -10.717298 -10.717298 0.89166911 -1.2878873 2.1568223 1.8060723 -10.717298 0 1337400 -10.717308 -10.717308 0.0090759451 0.092834965 -0.075008068 0.0094009376 -10.717308 0 1337500 -10.717308 -10.717308 -0.020989943 -0.11446388 0.074886655 -0.023392609 -10.717308 0 1337600 -10.717309 -10.717309 -0.07205028 -0.03648054 -0.1111927 -0.068477604 -10.717309 0 1337700 -10.717309 -10.717309 0.0071534884 0.022796326 0.0086197328 -0.0099555933 -10.717309 0 1337800 -10.717309 -10.717309 -0.011925254 -0.019743106 -0.011621863 -0.0044107936 -10.717309 0 1337900 -10.717309 -10.717309 0.0023167677 0.001646531 -5.3106792e-05 0.0053568789 -10.717309 0 1338000 -10.717309 -10.717309 -4.5338902e-05 -0.00068553493 -0.00075474052 0.0013042587 -10.717309 0 1338045 -10.717309 -10.717309 0.00034505391 0.00027338991 0.00047370041 0.00028807142 -10.717309 0 Loop time of 4.83374 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7168241834 -10.7173086546 -10.7173086546 Force two-norm initial, final = 0.0797543 1.78523e-06 Force max component initial, final = 0.0772725 1.24655e-06 Final line search alpha, max atom move = 1 1.24655e-06 Iterations, force evaluations = 807 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9245 | 3.9245 | 3.9245 | 0.0 | 81.19 Neigh | 0.068666 | 0.068666 | 0.068666 | 0.0 | 1.42 Comm | 0.22538 | 0.22538 | 0.22538 | 0.0 | 4.66 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0015683 | 0.0015683 | 0.0015683 | 0.0 | 0.03 Other | | 0.6133 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 22 Dangerous builds = 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 : 1338045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338045 -10.723709 -10.723709 -9.5970794 3.2615806 -1.3933786 -30.65944 -10.723709 0 1338100 -10.724228 -10.724228 -0.33347255 -0.36878709 1.5234021 -2.1550327 -10.724228 0 1338200 -10.724244 -10.724244 -0.13480156 -0.12675366 -0.068729315 -0.20892169 -10.724244 0 1338300 -10.724244 -10.724244 0.066311018 0.066368745 0.088236668 0.044327642 -10.724244 0 1338400 -10.724244 -10.724244 0.0023083012 0.0023616787 0.0024260253 0.0021371996 -10.724244 0 1338435 -10.724244 -10.724244 0.00047592754 0.00090757242 -0.00035966877 0.00087987896 -10.724244 0 Loop time of 2.38283 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 = -10.7237091756 -10.7242441542 -10.7242441542 Force two-norm initial, final = 0.0830399 3.90115e-06 Force max component initial, final = 0.0806751 2.38673e-06 Final line search alpha, max atom move = 1 2.38673e-06 Iterations, force evaluations = 390 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8809 | 1.8809 | 1.8809 | 0.0 | 78.94 Neigh | 0.072352 | 0.072352 | 0.072352 | 0.0 | 3.04 Comm | 0.092446 | 0.092446 | 0.092446 | 0.0 | 3.88 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.03 Other | | 0.3361 | | | 14.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338435 -10.730643 -10.730643 -9.4128076 2.8038017 -1.1150665 -29.927158 -10.730643 0 1338500 -10.731145 -10.731145 0.13109631 0.11850329 0.20800513 0.066780502 -10.731145 0 1338600 -10.731157 -10.731157 -0.077196455 -0.1314073 -0.027509247 -0.072672814 -10.731157 0 1338700 -10.731157 -10.731157 -0.070678367 -0.13565408 -0.042304472 -0.03407655 -10.731157 0 1338800 -10.731157 -10.731157 0.0064844797 -0.01327659 0.017368179 0.015361851 -10.731157 0 1338900 -10.731157 -10.731157 0.0024728103 -0.026552282 0.021756359 0.012214353 -10.731157 0 1339000 -10.731157 -10.731157 -0.0011448837 -0.0089373396 0.0049392949 0.00056339377 -10.731157 0 1339100 -10.731157 -10.731157 -0.0037321145 -0.012633906 0.0038995199 -0.002461957 -10.731157 0 1339200 -10.731157 -10.731157 8.346083e-05 -4.2601274e-05 0.000691716 -0.00039873224 -10.731157 0 1339300 -10.731157 -10.731157 -3.9891925e-05 -0.00013126435 7.4803087e-05 -6.3214509e-05 -10.731157 0 1339366 -10.731157 -10.731157 -4.7771059e-06 9.4296059e-05 -8.6554324e-05 -2.2073054e-05 -10.731157 0 Loop time of 5.62789 on 1 procs for 931 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7306428523 -10.7311573605 -10.7311573605 Force two-norm initial, final = 0.0809459 3.43469e-07 Force max component initial, final = 0.0787132 2.47872e-07 Final line search alpha, max atom move = 1 2.47872e-07 Iterations, force evaluations = 931 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0561 | 5.0561 | 5.0561 | 0.0 | 89.84 Neigh | 0.071297 | 0.071297 | 0.071297 | 0.0 | 1.27 Comm | 0.11181 | 0.11181 | 0.11181 | 0.0 | 1.99 Output | 0.016628 | 0.016628 | 0.016628 | 0.0 | 0.30 Modify | 0.0017829 | 0.0017829 | 0.0017829 | 0.0 | 0.03 Other | | 0.3703 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339366 -10.736977 -10.736977 -8.4151468 1.9110759 -0.56451515 -26.592001 -10.736977 0 1339400 -10.737351 -10.737351 -1.0225743 -0.66081905 -1.3123783 -1.0945257 -10.737351 0 1339500 -10.737387 -10.737387 -0.10731383 -0.10322499 -0.09048887 -0.12822762 -10.737387 0 1339600 -10.737388 -10.737388 -0.042314958 0.0040503789 -0.080195787 -0.050799467 -10.737388 0 1339700 -10.737388 -10.737388 0.00054115555 -0.00075573265 0.00055740853 0.0018217908 -10.737388 0 1339800 -10.737388 -10.737388 -9.8589647e-05 -0.00014121931 -0.00015459657 4.6941968e-08 -10.737388 0 1339870 -10.737388 -10.737388 -2.1313642e-05 2.9665792e-05 5.7707837e-05 -0.00015131455 -10.737388 0 Loop time of 3.13165 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 = -10.7369769639 -10.7373878019 -10.7373878019 Force two-norm initial, final = 0.0717874 4.35656e-07 Force max component initial, final = 0.069912 3.97851e-07 Final line search alpha, max atom move = 1 3.97851e-07 Iterations, force evaluations = 504 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5448 | 2.5448 | 2.5448 | 0.0 | 81.26 Neigh | 0.12376 | 0.12376 | 0.12376 | 0.0 | 3.95 Comm | 0.18302 | 0.18302 | 0.18302 | 0.0 | 5.84 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.03 Other | | 0.2789 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 1339870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339870 -10.741912 -10.741912 -6.4600561 0.56898099 0.28414448 -20.233294 -10.741912 0 1339900 -10.742137 -10.742137 0.28786882 0.34637383 0.23414304 0.28308958 -10.742137 0 1340000 -10.742152 -10.742152 0.070063138 0.06947335 0.068199255 0.072516809 -10.742152 0 1340100 -10.742152 -10.742152 0.031014965 -0.03016771 -0.05123667 0.17444928 -10.742152 0 1340200 -10.742152 -10.742152 -0.0150369 -0.02085952 -0.02372026 -0.00053091863 -10.742152 0 1340300 -10.742152 -10.742152 0.0043444327 0.0061134492 0.0030416037 0.0038782452 -10.742152 0 1340400 -10.742152 -10.742152 -0.0004088418 -0.0019042014 0.0014266894 -0.00074901342 -10.742152 0 1340500 -10.742152 -10.742152 -2.568308e-06 -1.0589417e-05 2.9859331e-06 -1.0144011e-07 -10.742152 0 1340576 -10.742152 -10.742152 1.0259267e-08 -8.0550334e-09 2.0114203e-08 1.8718633e-08 -10.742152 0 Loop time of 4.27246 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7419121516 -10.7421523359 -10.7421523359 Force two-norm initial, final = 0.0545236 1.88788e-09 Force max component initial, final = 0.0531753 4.89148e-10 Final line search alpha, max atom move = 0.5 2.44574e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6143 | 3.6143 | 3.6143 | 0.0 | 84.60 Neigh | 0.071806 | 0.071806 | 0.071806 | 0.0 | 1.68 Comm | 0.10787 | 0.10787 | 0.10787 | 0.0 | 2.52 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 0.03 Other | | 0.4769 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1340576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340576 -10.74465 -10.74465 -3.5647207 -1.1250224 1.4013876 -10.970527 -10.74465 0 1340600 -10.744714 -10.744714 2.9658262 0.90430743 2.7110955 5.2820757 -10.744714 0 1340700 -10.744722 -10.744722 0.14821775 0.56194103 0.286831 -0.40411877 -10.744722 0 1340800 -10.744723 -10.744723 -0.098680099 -0.076403972 -0.10936079 -0.11027554 -10.744723 0 1340900 -10.744723 -10.744723 -0.003690385 -0.01484852 -0.044705878 0.048483243 -10.744723 0 1341000 -10.744723 -10.744723 0.013778933 0.019637033 0.013726357 0.0079734103 -10.744723 0 1341100 -10.744723 -10.744723 -0.0032033595 -0.002520136 0.0021781311 -0.0092680738 -10.744723 0 1341200 -10.744723 -10.744723 -0.010431876 -0.0089773682 -0.010984378 -0.011333882 -10.744723 0 1341300 -10.744723 -10.744723 0.00036710606 -0.0035060675 0.0013900484 0.0032173373 -10.744723 0 1341400 -10.744723 -10.744723 -9.7779338e-05 -0.00052176338 0.0016679671 -0.0014395417 -10.744723 0 1341500 -10.744723 -10.744723 -2.8591628e-07 -4.8497363e-06 -1.1260457e-06 5.1180332e-06 -10.744723 0 1341600 -10.744723 -10.744723 2.570182e-09 8.4613956e-09 1.0205548e-08 -1.0956398e-08 -10.744723 0 1341645 -10.744723 -10.744723 -3.046576e-11 2.6504906e-10 -2.6755908e-10 -8.8887258e-11 -10.744723 0 Loop time of 6.38559 on 1 procs for 1069 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.74465026 -10.7447229862 -10.7447229862 Force two-norm initial, final = 0.0299721 4.47239e-12 Force max component initial, final = 0.0288241 1.04443e-12 Final line search alpha, max atom move = 0.5 5.22214e-13 Iterations, force evaluations = 1069 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3182 | 5.3182 | 5.3182 | 0.0 | 83.28 Neigh | 0.040861 | 0.040861 | 0.040861 | 0.0 | 0.64 Comm | 0.2385 | 0.2385 | 0.2385 | 0.0 | 3.73 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.01 Modify | 0.042926 | 0.042926 | 0.042926 | 0.0 | 0.67 Other | | 0.7447 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1341645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341645 -10.744713 -10.744713 -0.068417302 -2.923556 2.6333517 0.084952422 -10.744713 0 1341700 -10.744719 -10.744719 -0.043697865 -0.054544729 -0.034329886 -0.042218979 -10.744719 0 1341800 -10.744719 -10.744719 -0.069539126 -0.16509702 0.011459293 -0.054979645 -10.744719 0 1341900 -10.744719 -10.744719 -0.011128925 -0.0068780916 -0.0091373136 -0.017371371 -10.744719 0 1342000 -10.744719 -10.744719 0.0015458602 0.0011074397 0.0023114064 0.0012187346 -10.744719 0 1342100 -10.744719 -10.744719 -0.0017719074 -0.0022478213 -0.0024818766 -0.00058602429 -10.744719 0 1342200 -10.744719 -10.744719 -0.0001892828 -0.00030093481 -0.00028720097 2.0287373e-05 -10.744719 0 1342294 -10.744719 -10.744719 8.6912788e-05 7.7727821e-05 7.5082696e-05 0.00010792785 -10.744719 0 Loop time of 3.86017 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7447130277 -10.7447191473 -10.7447191473 Force two-norm initial, final = 0.0105128 4.01706e-07 Force max component initial, final = 0.00768033 2.83531e-07 Final line search alpha, max atom move = 1 2.83531e-07 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3456 | 3.3456 | 3.3456 | 0.0 | 86.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16958 | 0.16958 | 0.16958 | 0.0 | 4.39 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0012794 | 0.0012794 | 0.0012794 | 0.0 | 0.03 Other | | 0.3435 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342294 -10.742226 -10.742226 3.3820199 -4.4947524 3.71179 10.929022 -10.742226 0 1342300 -10.742273 -10.742273 1.3692438 0.022223624 3.306076 0.77943195 -10.742273 0 1342400 -10.742294 -10.742294 -0.069218535 -0.14143281 0.022044105 -0.088266901 -10.742294 0 1342500 -10.742294 -10.742294 -0.033958871 -0.04581467 0.0028284717 -0.058890413 -10.742294 0 1342600 -10.742294 -10.742294 -0.045539731 -0.076063241 0.019352817 -0.079908767 -10.742294 0 1342700 -10.742294 -10.742294 0.0081880389 0.053022342 0.013932673 -0.042390898 -10.742294 0 1342800 -10.742294 -10.742294 -0.010151509 0.0080525801 -0.018631798 -0.019875311 -10.742294 0 1342900 -10.742294 -10.742294 -0.0033332933 -0.0039868022 -0.00025163918 -0.0057614386 -10.742294 0 1343000 -10.742294 -10.742294 0.00025876804 0.00026069577 0.00025649245 0.00025911591 -10.742294 0 1343100 -10.742294 -10.742294 0.00017756946 0.0002779715 0.00030524042 -5.0503544e-05 -10.742294 0 1343200 -10.742294 -10.742294 1.0609267e-05 -1.304444e-05 4.1355081e-06 4.0736733e-05 -10.742294 0 1343260 -10.742294 -10.742294 1.5236634e-06 -6.113047e-06 -3.2165946e-06 1.3900632e-05 -10.742294 0 Loop time of 5.76911 on 1 procs for 966 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.742226291 -10.7422944517 -10.7422944517 Force two-norm initial, final = 0.0332148 4.19464e-08 Force max component initial, final = 0.028711 3.65158e-08 Final line search alpha, max atom move = 1 3.65158e-08 Iterations, force evaluations = 966 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9317 | 4.9317 | 4.9317 | 0.0 | 85.48 Neigh | 0.0021498 | 0.0021498 | 0.0021498 | 0.0 | 0.04 Comm | 0.21406 | 0.21406 | 0.21406 | 0.0 | 3.71 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.01 Modify | 0.001888 | 0.001888 | 0.001888 | 0.0 | 0.03 Other | | 0.619 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 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 : 1343260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343260 -10.737844 -10.737844 6.1522485 -5.5666456 4.4160458 19.607345 -10.737844 0 1343300 -10.738031 -10.738031 0.029836398 0.019629458 -0.11158493 0.18146466 -10.738031 0 1343400 -10.738044 -10.738044 -0.018780499 -0.018635496 -0.019231407 -0.018474594 -10.738044 0 1343500 -10.738044 -10.738044 0.00062045096 -0.0022711231 0.0012801881 0.0028522879 -10.738044 0 1343600 -10.738044 -10.738044 0.00037230561 0.00023899476 -0.0025101693 0.0033880914 -10.738044 0 1343700 -10.738044 -10.738044 0.00066951463 -0.00072378857 -0.0007885403 0.0035208728 -10.738044 0 1343800 -10.738044 -10.738044 0.00035591761 0.0010743408 0.00098562077 -0.00099220876 -10.738044 0 1343900 -10.738044 -10.738044 -0.00016656508 -0.00022684209 -0.00021043239 -6.2420777e-05 -10.738044 0 1343947 -10.738044 -10.738044 2.1710585e-06 5.0236695e-06 5.7974328e-06 -4.3079269e-06 -10.738044 0 Loop time of 4.10071 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7378443735 -10.7380442443 -10.7380442443 Force two-norm initial, final = 0.0560079 2.68192e-08 Force max component initial, final = 0.0515158 1.52338e-08 Final line search alpha, max atom move = 1 1.52338e-08 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5309 | 3.5309 | 3.5309 | 0.0 | 86.10 Neigh | 0.036842 | 0.036842 | 0.036842 | 0.0 | 0.90 Comm | 0.16341 | 0.16341 | 0.16341 | 0.0 | 3.98 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0013466 | 0.0013466 | 0.0013466 | 0.0 | 0.03 Other | | 0.368 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 1343947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343947 -10.73244 -10.73244 7.9754649 -6.1176192 4.7350186 25.308995 -10.73244 0 1344000 -10.732746 -10.732746 -0.38826645 1.2096267 -1.6189409 -0.75548514 -10.732746 0 1344100 -10.732754 -10.732754 -0.016795465 -0.16919677 0.056602086 0.06220829 -10.732754 0 1344200 -10.732756 -10.732756 -0.094392925 -0.050860504 -0.035507006 -0.19681127 -10.732756 0 1344300 -10.732756 -10.732756 -0.059620735 0.1071819 -0.4528741 0.16682999 -10.732756 0 1344400 -10.732757 -10.732757 0.098327474 0.10958093 0.090265426 0.09513606 -10.732757 0 1344500 -10.732757 -10.732757 0.014383385 0.010919289 0.01813831 0.014092555 -10.732757 0 1344600 -10.732757 -10.732757 0.0036492846 0.0030864058 0.0033111405 0.0045503073 -10.732757 0 1344700 -10.732757 -10.732757 -0.0028783215 -0.0041783794 -7.7625674e-05 -0.0043789594 -10.732757 0 1344800 -10.732757 -10.732757 0.00048818114 0.001932357 -0.0018042999 0.0013364863 -10.732757 0 1344845 -10.732757 -10.732757 -0.00030945604 -0.00049818306 -0.00063146952 0.00020128447 -10.732757 0 Loop time of 5.36805 on 1 procs for 898 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7324395362 -10.7327566543 -10.7327566543 Force two-norm initial, final = 0.071076 2.27823e-06 Force max component initial, final = 0.0665112 1.6598e-06 Final line search alpha, max atom move = 1 1.6598e-06 Iterations, force evaluations = 898 1793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6947 | 4.6947 | 4.6947 | 0.0 | 87.46 Neigh | 0.043205 | 0.043205 | 0.043205 | 0.0 | 0.80 Comm | 0.18348 | 0.18348 | 0.18348 | 0.0 | 3.42 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0017371 | 0.0017371 | 0.0017371 | 0.0 | 0.03 Other | | 0.4446 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 1344845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344845 -10.736648 -10.736648 -5.5934249 -0.70167182 1.5063555 -17.584958 -10.736648 0 1344900 -10.736813 -10.736813 0.12649427 0.40963992 0.10915119 -0.13930831 -10.736813 0 1345000 -10.736819 -10.736819 -0.20889435 -0.10165787 -0.37057082 -0.15445436 -10.736819 0 1345100 -10.736821 -10.736821 0.0076749629 0.028841649 0.11128524 -0.117102 -10.736821 0 1345200 -10.736821 -10.736821 -0.049256109 -0.053886424 -0.045446787 -0.048435117 -10.736821 0 1345300 -10.736821 -10.736821 0.0020176647 0.0010373095 0.00037859131 0.0046370933 -10.736821 0 1345400 -10.736821 -10.736821 -0.0078175255 -0.0073490607 -0.0060474377 -0.010056078 -10.736821 0 1345500 -10.736821 -10.736821 5.4437307e-05 8.7738648e-05 6.3803552e-05 1.1769721e-05 -10.736821 0 1345600 -10.736821 -10.736821 -5.8330985e-07 -5.7003352e-06 -2.7574027e-06 6.7078083e-06 -10.736821 0 1345700 -10.736821 -10.736821 3.1754034e-07 -1.1186391e-06 3.9342099e-06 -1.8629498e-06 -10.736821 0 1345703 -10.736821 -10.736821 6.6329896e-07 1.0689286e-06 4.6917392e-07 4.5179432e-07 -10.736821 0 Loop time of 5.17276 on 1 procs for 858 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7366482229 -10.7368211869 -10.7368211869 Force two-norm initial, final = 0.0475454 3.40745e-09 Force max component initial, final = 0.0462266 2.8093e-09 Final line search alpha, max atom move = 1 2.8093e-09 Iterations, force evaluations = 858 1713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9478 | 3.9478 | 3.9478 | 0.0 | 76.32 Neigh | 0.094236 | 0.094236 | 0.094236 | 0.0 | 1.82 Comm | 0.26808 | 0.26808 | 0.26808 | 0.0 | 5.18 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.01 Modify | 0.022162 | 0.022162 | 0.022162 | 0.0 | 0.43 Other | | 0.8402 | | | 16.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 1345703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345703 -10.731252 -10.731252 7.7882752 -6.9289933 5.3835541 24.910265 -10.731252 0 1345800 -10.731561 -10.731561 0.23888914 0.074445037 0.43084308 0.21137931 -10.731561 0 1345900 -10.731562 -10.731562 -0.093728299 0.17231783 -0.20974475 -0.24375798 -10.731562 0 1346000 -10.731562 -10.731562 0.0017321274 -0.0020122701 0.007916552 -0.00070789991 -10.731562 0 1346100 -10.731562 -10.731562 0.0057041303 -0.00026374057 0.014307722 0.0030684095 -10.731562 0 1346200 -10.731562 -10.731562 -0.0032592671 -0.0011205043 -0.0052524651 -0.003404832 -10.731562 0 1346300 -10.731562 -10.731562 3.9377463e-05 -0.00014922392 -0.00051254658 0.00077990289 -10.731562 0 1346345 -10.731562 -10.731562 -8.4267382e-06 1.5472419e-05 2.0740686e-06 -4.2826703e-05 -10.731562 0 Loop time of 3.8552 on 1 procs for 642 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7312518463 -10.7315623221 -10.7315623221 Force two-norm initial, final = 0.0709198 1.2042e-07 Force max component initial, final = 0.0654677 1.12546e-07 Final line search alpha, max atom move = 1 1.12546e-07 Iterations, force evaluations = 642 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1951 | 3.1951 | 3.1951 | 0.0 | 82.88 Neigh | 0.07304 | 0.07304 | 0.07304 | 0.0 | 1.89 Comm | 0.1457 | 0.1457 | 0.1457 | 0.0 | 3.78 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 0.03 Other | | 0.4399 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 1346345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346345 -10.726066 -10.726066 7.8253542 -6.1886755 4.9084386 24.756299 -10.726066 0 1346400 -10.726364 -10.726364 -0.21495116 -0.90235641 -0.060745374 0.3182483 -10.726364 0 1346500 -10.726376 -10.726376 -0.17372993 -0.22375092 -0.11934674 -0.17809212 -10.726376 0 1346600 -10.726377 -10.726377 -0.079162884 -0.11827691 -0.04815721 -0.071054529 -10.726377 0 1346700 -10.726377 -10.726377 -0.070857911 -0.080078213 -0.052329502 -0.080166019 -10.726377 0 1346800 -10.726377 -10.726377 -0.00043186669 -0.002260186 0.00036427383 0.00060031208 -10.726377 0 1346900 -10.726377 -10.726377 -0.00073107197 -0.00080823997 -0.00048196905 -0.00090300689 -10.726377 0 1347000 -10.726377 -10.726377 1.7024381e-06 -1.0378053e-05 1.732579e-05 -1.8404231e-06 -10.726377 0 1347051 -10.726377 -10.726377 5.1480208e-10 -8.4411625e-08 -2.3807031e-08 1.0976306e-07 -10.726377 0 Loop time of 4.27076 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7260660268 -10.7263769321 -10.7263769321 Force two-norm initial, final = 0.0698363 7.41311e-09 Force max component initial, final = 0.0650824 1.47001e-09 Final line search alpha, max atom move = 0.5 7.35003e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5886 | 3.5886 | 3.5886 | 0.0 | 84.03 Neigh | 0.052443 | 0.052443 | 0.052443 | 0.0 | 1.23 Comm | 0.18498 | 0.18498 | 0.18498 | 0.0 | 4.33 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.02179 | 0.02179 | 0.02179 | 0.0 | 0.51 Other | | 0.4227 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 1347051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347051 -10.721418 -10.721418 7.076565 -5.6079665 4.1635132 22.674148 -10.721418 0 1347100 -10.721668 -10.721668 0.252268 0.64277822 -0.057894255 0.17192004 -10.721668 0 1347200 -10.721675 -10.721675 -0.049953762 0.045758535 -0.060088458 -0.13553136 -10.721675 0 1347300 -10.721675 -10.721675 0.033474266 0.067845047 0.074531355 -0.041953604 -10.721675 0 1347400 -10.721675 -10.721675 0.020094819 0.017894896 0.015577753 0.026811808 -10.721675 0 1347500 -10.721675 -10.721675 0.00033312524 -0.0064419176 0.0048380166 0.0026032767 -10.721675 0 1347600 -10.721675 -10.721675 -0.0046050662 -0.001772942 -0.0081770246 -0.0038652321 -10.721675 0 1347700 -10.721675 -10.721675 -0.00079174306 -0.0051442113 0.0048051553 -0.0020361731 -10.721675 0 1347800 -10.721675 -10.721675 9.3782881e-05 0.00023066017 0.00072507876 -0.00067439029 -10.721675 0 1347900 -10.721675 -10.721675 -2.3614629e-05 -3.7943965e-05 -3.5359399e-05 2.4594767e-06 -10.721675 0 1348000 -10.721675 -10.721675 5.4384387e-07 6.4796228e-07 4.4707954e-07 5.3648978e-07 -10.721675 0 1348052 -10.721675 -10.721675 1.8083183e-09 2.5903582e-09 2.4526382e-09 3.8195841e-10 -10.721675 0 Loop time of 5.97269 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7214179199 -10.7216748664 -10.7216748664 Force two-norm initial, final = 0.0637707 9.8871e-12 Force max component initial, final = 0.0596274 6.81473e-12 Final line search alpha, max atom move = 1 6.81473e-12 Iterations, force evaluations = 1001 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9361 | 4.9361 | 4.9361 | 0.0 | 82.64 Neigh | 0.042111 | 0.042111 | 0.042111 | 0.0 | 0.71 Comm | 0.36195 | 0.36195 | 0.36195 | 0.0 | 6.06 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.022396 | 0.022396 | 0.022396 | 0.0 | 0.37 Other | | 0.6098 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 1348052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348052 -10.717523 -10.717523 6.2953159 -4.5542083 3.4953458 19.94481 -10.717523 0 1348100 -10.71771 -10.71771 0.36883733 0.78553659 0.25870433 0.062271065 -10.71771 0 1348200 -10.717715 -10.717715 0.091977981 0.1647701 0.051279609 0.059884233 -10.717715 0 1348300 -10.717716 -10.717716 0.068271202 0.068815024 0.12450539 0.011493189 -10.717716 0 1348400 -10.717716 -10.717716 0.021458111 0.0074333176 0.042894969 0.014046047 -10.717716 0 1348500 -10.717716 -10.717716 0.0040225199 -0.00079933378 0.011714146 0.0011527476 -10.717716 0 1348600 -10.717716 -10.717716 -0.00091112715 0.0024811548 -0.0023749847 -0.0028395515 -10.717716 0 1348700 -10.717716 -10.717716 0.00026173543 -0.00021202553 -0.00016238009 0.0011596119 -10.717716 0 1348758 -10.717716 -10.717716 -1.0579736e-06 -3.2175735e-06 -2.1382702e-07 2.5747985e-07 -10.717716 0 Loop time of 4.2194 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7175233358 -10.717716097 -10.717716097 Force two-norm initial, final = 0.0557379 4.38829e-07 Force max component initial, final = 0.052465 9.90417e-08 Final line search alpha, max atom move = 0.5 4.95208e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4542 | 3.4542 | 3.4542 | 0.0 | 81.87 Neigh | 0.046114 | 0.046114 | 0.046114 | 0.0 | 1.09 Comm | 0.16396 | 0.16396 | 0.16396 | 0.0 | 3.89 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.001369 | 0.001369 | 0.001369 | 0.0 | 0.03 Other | | 0.5535 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 1348758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348758 -10.71451 -10.71451 5.0562265 -3.2827865 2.7069625 15.744503 -10.71451 0 1348800 -10.714627 -10.714627 -0.0050984386 0.10059605 0.024241624 -0.14013299 -10.714627 0 1348900 -10.714633 -10.714633 0.059200198 0.05334932 0.1150652 0.0091860744 -10.714633 0 1349000 -10.714633 -10.714633 -0.025142597 -0.055138465 0.012062336 -0.032351663 -10.714633 0 1349100 -10.714633 -10.714633 -0.012314322 -0.022917384 -0.0091102755 -0.0049153075 -10.714633 0 1349200 -10.714633 -10.714633 -0.0079741857 -0.0055897662 -0.011453108 -0.0068796833 -10.714633 0 1349300 -10.714633 -10.714633 -2.5983109e-05 -3.7218038e-05 -3.9423299e-05 -1.30799e-06 -10.714633 0 Loop time of 3.27556 on 1 procs for 542 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7145096902 -10.714633061 -10.714633061 Force two-norm initial, final = 0.0438055 1.75294e-07 Force max component initial, final = 0.0414269 1.0375e-07 Final line search alpha, max atom move = 1 1.0375e-07 Iterations, force evaluations = 542 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.823 | 2.823 | 2.823 | 0.0 | 86.18 Neigh | 0.050483 | 0.050483 | 0.050483 | 0.0 | 1.54 Comm | 0.14242 | 0.14242 | 0.14242 | 0.0 | 4.35 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.021472 | 0.021472 | 0.021472 | 0.0 | 0.66 Other | | 0.238 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 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 : 1349300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349300 -10.712437 -10.712437 3.3648227 -2.2552079 1.6908292 10.658847 -10.712437 0 1349400 -10.712495 -10.712495 -0.14536372 -0.27963322 -0.027654561 -0.12880337 -10.712495 0 1349500 -10.712496 -10.712496 -0.089600743 -0.13729903 -0.029962159 -0.10154104 -10.712496 0 1349600 -10.712496 -10.712496 -0.099870289 -0.15436219 -0.022866476 -0.1223822 -10.712496 0 1349700 -10.712496 -10.712496 -0.014564558 -0.0059693155 -0.02262206 -0.015102298 -10.712496 0 1349800 -10.712496 -10.712496 0.00063366286 0.0022518412 -0.00057275231 0.00022189966 -10.712496 0 1349900 -10.712496 -10.712496 2.2173645e-05 0.00052366365 -0.00067643379 0.00021929108 -10.712496 0 1349964 -10.712496 -10.712496 -0.00031146698 -0.00014862926 -0.00042704271 -0.00035872896 -10.712496 0 Loop time of 3.93848 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.712436998 -10.7124960685 -10.7124960685 Force two-norm initial, final = 0.0296437 1.59426e-06 Force max component initial, final = 0.0280518 1.12404e-06 Final line search alpha, max atom move = 1 1.12404e-06 Iterations, force evaluations = 664 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5581 | 3.5581 | 3.5581 | 0.0 | 90.34 Neigh | 0.022784 | 0.022784 | 0.022784 | 0.0 | 0.58 Comm | 0.064229 | 0.064229 | 0.064229 | 0.0 | 1.63 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.03 Other | | 0.2919 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349964 -10.711329 -10.711329 1.7043544 -1.3675564 1.060593 5.4200264 -10.711329 0 1350000 -10.711346 -10.711346 0.0017827427 0.029789961 0.04904788 -0.073489613 -10.711346 0 1350100 -10.711346 -10.711346 -0.022581971 -0.074472804 -0.0326085 0.039335392 -10.711346 0 1350200 -10.711347 -10.711347 -0.019529765 -0.036912217 -0.038658119 0.016981042 -10.711347 0 1350300 -10.711347 -10.711347 -0.0019112515 -0.0058448659 -0.006505381 0.0066164926 -10.711347 0 1350400 -10.711347 -10.711347 0.00024345339 -0.00035663532 0.00012834492 0.00095865057 -10.711347 0 1350500 -10.711347 -10.711347 0.00011698941 0.00017140053 0.00015164496 2.7922759e-05 -10.711347 0 1350600 -10.711347 -10.711347 4.203894e-08 9.8593597e-08 -1.929981e-08 4.6823032e-08 -10.711347 0 1350638 -10.711347 -10.711347 -2.6167919e-08 -3.1576002e-08 -4.0772467e-08 -6.1552872e-09 -10.711347 0 Loop time of 4.0126 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7113292113 -10.711346556 -10.711346556 Force two-norm initial, final = 0.015344 1.70086e-10 Force max component initial, final = 0.0142665 1.07328e-10 Final line search alpha, max atom move = 1 1.07328e-10 Iterations, force evaluations = 674 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5407 | 3.5407 | 3.5407 | 0.0 | 88.24 Neigh | 0.0021327 | 0.0021327 | 0.0021327 | 0.0 | 0.05 Comm | 0.11779 | 0.11779 | 0.11779 | 0.0 | 2.94 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.017663 | 0.017663 | 0.017663 | 0.0 | 0.44 Other | | 0.334 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350638 -10.711186 -10.711186 0.15273744 -0.35571952 0.28659928 0.52733255 -10.711186 0 1350700 -10.711188 -10.711188 0.0036850073 -0.0094288619 0.0068461405 0.013637743 -10.711188 0 1350800 -10.711188 -10.711188 0.00065314098 0.0031975984 -0.0013479753 0.00010979983 -10.711188 0 1350837 -10.711188 -10.711188 -0.0002845529 -0.00059408031 0.00094423364 -0.001203812 -10.711188 0 Loop time of 1.18271 on 1 procs for 199 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.711186478 -10.7111875736 -10.7111875736 Force two-norm initial, final = 0.00204563 4.34734e-06 Force max component initial, final = 0.00138815 3.16891e-06 Final line search alpha, max atom move = 1 3.16891e-06 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1211 | 1.1211 | 1.1211 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023347 | 0.023347 | 0.023347 | 0.0 | 1.97 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.03 Other | | 0.0378 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350837 -10.712009 -10.712009 -1.4705766 0.67733086 -1.0330221 -4.0560385 -10.712009 0 1350900 -10.712018 -10.712018 -0.012405572 0.057020954 -0.012929498 -0.081308171 -10.712018 0 1351000 -10.712018 -10.712018 0.021616297 0.031994306 0.018839588 0.014014996 -10.712018 0 1351100 -10.712018 -10.712018 0.0012698593 0.0012106686 0.00033649872 0.0022624105 -10.712018 0 1351200 -10.712018 -10.712018 -2.2208545e-05 -4.694028e-05 -2.8386994e-05 8.7016376e-06 -10.712018 0 1351300 -10.712018 -10.712018 -3.2902242e-06 -3.5503641e-06 -4.2674807e-06 -2.0528278e-06 -10.712018 0 1351339 -10.712018 -10.712018 1.7757383e-08 -1.6096147e-07 -1.6008138e-07 3.74315e-07 -10.712018 0 Loop time of 2.99571 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 = -10.7120085353 -10.7120177387 -10.7120177387 Force two-norm initial, final = 0.0114023 1.44149e-09 Force max component initial, final = 0.0106772 9.85349e-10 Final line search alpha, max atom move = 1 9.85349e-10 Iterations, force evaluations = 502 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4716 | 2.4716 | 2.4716 | 0.0 | 82.50 Neigh | 0.0020981 | 0.0020981 | 0.0020981 | 0.0 | 0.07 Comm | 0.095323 | 0.095323 | 0.095323 | 0.0 | 3.18 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.03 Other | | 0.4256 | | | 14.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1351339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351339 -10.713783 -10.713783 -2.7259451 1.7373544 -1.3432923 -8.5718974 -10.713783 0 1351400 -10.71382 -10.71382 -0.20553345 -0.32154429 -0.040067402 -0.25498865 -10.71382 0 1351500 -10.713821 -10.713821 -0.088217993 -0.08181277 -0.065378768 -0.11746244 -10.713821 0 1351600 -10.713822 -10.713822 -0.055521399 -0.049995531 -0.055044398 -0.061524268 -10.713822 0 1351700 -10.713822 -10.713822 -0.19209981 -0.22255099 -0.17015261 -0.18359583 -10.713822 0 1351800 -10.713822 -10.713822 -0.011549574 0.0042189044 -0.0077225575 -0.03114507 -10.713822 0 1351900 -10.713822 -10.713822 0.00029259069 0.00026776453 0.00047222067 0.00013778687 -10.713822 0 1351945 -10.713822 -10.713822 0.0001149184 9.5924658e-05 -8.5818005e-05 0.00033464855 -10.713822 0 Loop time of 3.62796 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7137833249 -10.713822348 -10.713822348 Force two-norm initial, final = 0.0237815 1.11575e-06 Force max component initial, final = 0.0225633 8.80885e-07 Final line search alpha, max atom move = 1 8.80885e-07 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0946 | 3.0946 | 3.0946 | 0.0 | 85.30 Neigh | 0.024686 | 0.024686 | 0.024686 | 0.0 | 0.68 Comm | 0.11541 | 0.11541 | 0.11541 | 0.0 | 3.18 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.03 Other | | 0.3919 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1351945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351945 -10.716487 -10.716487 -4.0907954 2.6815113 -2.0468383 -12.907059 -10.716487 0 1352000 -10.716574 -10.716574 0.0049194056 0.047489128 0.10667617 -0.13940708 -10.716574 0 1352100 -10.716576 -10.716576 -0.0093775562 -0.0063363336 -0.0095253411 -0.012270994 -10.716576 0 1352200 -10.716576 -10.716576 0.00062947049 -0.00015523543 0.00039214669 0.0016515002 -10.716576 0 1352300 -10.716576 -10.716576 0.00018050269 0.00018250383 0.00018124635 0.00017775788 -10.716576 0 1352311 -10.716576 -10.716576 -1.7042771e-08 3.3525448e-06 -1.3975056e-06 -2.0061675e-06 -10.716576 0 Loop time of 2.21457 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7164868729 -10.7165759513 -10.7165759513 Force two-norm initial, final = 0.0358488 5.48143e-08 Force max component initial, final = 0.0339703 1.20235e-08 Final line search alpha, max atom move = 0.5 6.01173e-09 Iterations, force evaluations = 366 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8414 | 1.8414 | 1.8414 | 0.0 | 83.15 Neigh | 0.0054145 | 0.0054145 | 0.0054145 | 0.0 | 0.24 Comm | 0.1113 | 0.1113 | 0.1113 | 0.0 | 5.03 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.03 Other | | 0.2556 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1352311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352311 -10.720075 -10.720075 -5.219438 3.8123489 -2.7103298 -16.760333 -10.720075 0 1352400 -10.720226 -10.720226 -0.28860455 -0.53626397 -0.68822964 0.35867995 -10.720226 0 1352500 -10.720227 -10.720227 -0.032734215 -0.062531901 -0.039391412 0.0037206675 -10.720227 0 1352600 -10.720227 -10.720227 -0.0027940669 -0.0051743364 -0.0039071863 0.00069932214 -10.720227 0 1352700 -10.720227 -10.720227 -0.0001817719 -0.00034211824 -9.2368693e-05 -0.00011082878 -10.720227 0 1352800 -10.720227 -10.720227 -2.6297368e-06 -3.7085041e-07 -3.8597587e-06 -3.6586014e-06 -10.720227 0 1352900 -10.720227 -10.720227 1.1551133e-06 1.4238034e-06 9.1096361e-07 1.130573e-06 -10.720227 0 1352936 -10.720227 -10.720227 3.1125239e-07 3.2034452e-07 4.7828198e-08 5.6558446e-07 -10.720227 0 Loop time of 3.78698 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 = -10.7200748058 -10.7202270362 -10.7202270362 Force two-norm initial, final = 0.0467511 1.7321e-09 Force max component initial, final = 0.0441036 1.48834e-09 Final line search alpha, max atom move = 1 1.48834e-09 Iterations, force evaluations = 625 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2098 | 3.2098 | 3.2098 | 0.0 | 84.76 Neigh | 0.069839 | 0.069839 | 0.069839 | 0.0 | 1.84 Comm | 0.1001 | 0.1001 | 0.1001 | 0.0 | 2.64 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0012825 | 0.0012825 | 0.0012825 | 0.0 | 0.03 Other | | 0.4058 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 1352936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352936 -10.724459 -10.724459 -6.2521422 4.6252705 -3.385143 -19.996554 -10.724459 0 1353000 -10.724672 -10.724672 -0.25125036 -0.21226266 -0.49070997 -0.050778464 -10.724672 0 1353100 -10.724679 -10.724679 -0.15173603 0.00067358811 -0.69768125 0.24179958 -10.724679 0 1353200 -10.724679 -10.724679 0.009715606 0.0030191854 0.0032686619 0.022858971 -10.724679 0 1353300 -10.724679 -10.724679 -2.3737367e-05 -0.00045868998 -5.3959915e-05 0.0004414378 -10.724679 0 1353400 -10.724679 -10.724679 0.0014290936 -0.0036163221 0.0062557055 0.0016478976 -10.724679 0 1353500 -10.724679 -10.724679 -7.4553359e-05 -0.00012359922 4.3818028e-05 -0.00014387888 -10.724679 0 1353531 -10.724679 -10.724679 -2.3716597e-05 -7.6503565e-05 7.8455208e-06 -2.4917464e-06 -10.724679 0 Loop time of 3.59814 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 = -10.724459188 -10.7246792537 -10.7246792537 Force two-norm initial, final = 0.0558873 2.49769e-07 Force max component initial, final = 0.052607 2.0119e-07 Final line search alpha, max atom move = 1 2.0119e-07 Iterations, force evaluations = 595 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0496 | 3.0496 | 3.0496 | 0.0 | 84.75 Neigh | 0.069779 | 0.069779 | 0.069779 | 0.0 | 1.94 Comm | 0.078901 | 0.078901 | 0.078901 | 0.0 | 2.19 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.021462 | 0.021462 | 0.021462 | 0.0 | 0.60 Other | | 0.3782 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1353531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353531 -10.729448 -10.729448 -7.2517088 4.8509263 -4.262353 -22.3437 -10.729448 0 1353600 -10.729723 -10.729723 1.0806349 1.1685876 0.60149874 1.4718184 -10.729723 0 1353700 -10.729727 -10.729727 -0.015063563 -0.018705775 -0.026254987 -0.00022992774 -10.729727 0 1353800 -10.729727 -10.729727 -0.0016249825 0.027778253 0.0027246258 -0.035377826 -10.729727 0 1353900 -10.729727 -10.729727 -4.6191999e-05 -0.00061375888 -0.011895827 0.01237101 -10.729727 0 1354000 -10.729727 -10.729727 0.00021378888 -0.00057398254 0.0014641407 -0.00024879151 -10.729727 0 1354100 -10.729727 -10.729727 -1.092291e-06 0.0001849076 -0.00012650917 -6.1675307e-05 -10.729727 0 1354174 -10.729727 -10.729727 -1.4764669e-05 -3.19603e-05 -2.6333804e-05 1.4000098e-05 -10.729727 0 Loop time of 3.88831 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.729448278 -10.729726844 -10.729726844 Force two-norm initial, final = 0.0624892 1.15394e-07 Force max component initial, final = 0.0587654 8.40208e-08 Final line search alpha, max atom move = 1 8.40208e-08 Iterations, force evaluations = 643 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.227 | 3.227 | 3.227 | 0.0 | 82.99 Neigh | 0.029015 | 0.029015 | 0.029015 | 0.0 | 0.75 Comm | 0.2191 | 0.2191 | 0.2191 | 0.0 | 5.63 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.03 Other | | 0.4118 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1354174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354174 -10.734729 -10.734729 -7.1617268 5.9725674 -4.573218 -22.88453 -10.734729 0 1354200 -10.734998 -10.734998 0.2865551 0.27767438 0.36665895 0.21533195 -10.734998 0 1354300 -10.735024 -10.735024 -0.069803917 0.027529799 -0.39212678 0.15518523 -10.735024 0 1354400 -10.735025 -10.735025 0.2006996 0.077234623 0.26898696 0.25587724 -10.735025 0 1354500 -10.735025 -10.735025 -0.030720996 -0.12425594 0.069292035 -0.037199082 -10.735025 0 1354600 -10.735025 -10.735025 -0.015166033 -0.020106116 -0.0048407336 -0.020551249 -10.735025 0 1354700 -10.735025 -10.735025 0.00064511615 0.0072354584 -0.0019919214 -0.0033081886 -10.735025 0 1354800 -10.735025 -10.735025 0.0003125533 0.00029616955 0.00024592122 0.00039556913 -10.735025 0 1354886 -10.735025 -10.735025 -3.1353982e-06 -3.1093201e-06 -3.322277e-06 -2.9745975e-06 -10.735025 0 Loop time of 4.29679 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7347291854 -10.73502543 -10.73502543 Force two-norm initial, final = 0.0646977 7.15616e-08 Force max component initial, final = 0.0601688 1.35392e-08 Final line search alpha, max atom move = 0.5 6.76961e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.703 | 3.703 | 3.703 | 0.0 | 86.18 Neigh | 0.049327 | 0.049327 | 0.049327 | 0.0 | 1.15 Comm | 0.10349 | 0.10349 | 0.10349 | 0.0 | 2.41 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0013928 | 0.0013928 | 0.0013928 | 0.0 | 0.03 Other | | 0.4393 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1354886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354886 -10.739786 -10.739786 -6.6794332 6.2509318 -4.8985365 -21.390695 -10.739786 0 1354900 -10.739999 -10.739999 1.2144911 0.48976888 1.4940236 1.6596809 -10.739999 0 1355000 -10.74004 -10.74004 -0.026768508 0.58155743 -0.16188976 -0.4999732 -10.74004 0 1355100 -10.740047 -10.740047 -0.081066745 -0.16819393 0.31311909 -0.3881254 -10.740047 0 1355200 -10.740048 -10.740048 0.048085658 -0.054250102 0.076382567 0.12212451 -10.740048 0 1355300 -10.740048 -10.740048 0.0040374242 0.0075313877 -0.0023729327 0.0069538175 -10.740048 0 1355400 -10.740048 -10.740048 0.016179866 0.0053292875 -0.0047396094 0.047949919 -10.740048 0 1355500 -10.740048 -10.740048 1.0517451e-05 1.8804082e-05 1.701155e-05 -4.2632785e-06 -10.740048 0 1355597 -10.740048 -10.740048 1.5017432e-08 -5.1457715e-08 5.7752689e-08 3.8757322e-08 -10.740048 0 Loop time of 4.33695 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7397858903 -10.7400478333 -10.7400478333 Force two-norm initial, final = 0.061257 4.851e-09 Force max component initial, final = 0.056224 1.10557e-09 Final line search alpha, max atom move = 0.5 5.52783e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6124 | 3.6124 | 3.6124 | 0.0 | 83.29 Neigh | 0.067893 | 0.067893 | 0.067893 | 0.0 | 1.57 Comm | 0.17691 | 0.17691 | 0.17691 | 0.0 | 4.08 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0013807 | 0.0013807 | 0.0013807 | 0.0 | 0.03 Other | | 0.4781 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1355597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355597 -10.743903 -10.743903 -5.3784743 5.9188884 -4.930812 -17.123499 -10.743903 0 1355600 -10.743917 -10.743917 1.7555643 -7.4389943 6.8603109 5.8453764 -10.743917 0 1355700 -10.744069 -10.744069 0.19274741 0.2842533 -0.10047252 0.39446147 -10.744069 0 1355800 -10.744073 -10.744073 0.064854228 -0.27083086 0.33365415 0.1317394 -10.744073 0 1355900 -10.744073 -10.744073 0.031402317 -0.029511498 0.071168442 0.052550006 -10.744073 0 1356000 -10.744073 -10.744073 0.013674444 0.020082458 0.027997923 -0.0070570498 -10.744073 0 1356100 -10.744073 -10.744073 -0.0028702526 0.0063959784 0.011531465 -0.026538201 -10.744073 0 1356200 -10.744073 -10.744073 -0.022067374 -0.013704877 -0.016109891 -0.036387353 -10.744073 0 1356300 -10.744073 -10.744073 0.00071414654 -0.00016709409 -0.000790172 0.0030997057 -10.744073 0 1356400 -10.744073 -10.744073 -0.00065411752 0.00041074308 -0.0018374826 -0.00053561307 -10.744073 0 1356500 -10.744073 -10.744073 2.4585615e-05 -0.00062809279 0.00066202101 3.9828624e-05 -10.744073 0 1356507 -10.744073 -10.744073 0.00012310883 0.00028984982 -0.00020714883 0.00028662552 -10.744073 0 Loop time of 5.4958 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7439029472 -10.7440733551 -10.7440733551 Force two-norm initial, final = 0.0503669 1.21623e-06 Force max component initial, final = 0.0449956 7.61328e-07 Final line search alpha, max atom move = 1 7.61328e-07 Iterations, force evaluations = 910 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6382 | 4.6382 | 4.6382 | 0.0 | 84.40 Neigh | 0.046676 | 0.046676 | 0.046676 | 0.0 | 0.85 Comm | 0.19198 | 0.19198 | 0.19198 | 0.0 | 3.49 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Modify | 0.0017631 | 0.0017631 | 0.0017631 | 0.0 | 0.03 Other | | 0.6169 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356507 -10.746259 -10.746259 -2.9618079 5.3186387 -4.5567008 -9.6473617 -10.746259 0 1356600 -10.746316 -10.746316 -0.24505435 -0.64857548 -0.22489343 0.13830585 -10.746316 0 1356700 -10.746317 -10.746317 -0.023062822 -0.073135643 0.011335634 -0.0073884567 -10.746317 0 1356800 -10.746317 -10.746317 -0.02125229 -0.052161917 -0.067583705 0.055988751 -10.746317 0 1356900 -10.746317 -10.746317 -0.01005281 -0.022970581 -0.040322809 0.033134959 -10.746317 0 1357000 -10.746317 -10.746317 -0.033214911 -0.028402503 -0.034666401 -0.036575829 -10.746317 0 1357100 -10.746317 -10.746317 -0.00097021691 0.0034010183 0.0024399029 -0.0087515719 -10.746317 0 1357200 -10.746317 -10.746317 0.003796061 0.0048213399 0.0052464479 0.0013203952 -10.746317 0 1357300 -10.746317 -10.746317 -4.0045174e-05 3.6616518e-05 -0.00023204931 7.5297272e-05 -10.746317 0 1357400 -10.746317 -10.746317 8.2782069e-05 2.4335039e-05 0.00010184108 0.00012217009 -10.746317 0 1357500 -10.746317 -10.746317 2.6498053e-07 6.7956513e-07 -6.735839e-09 1.2211229e-07 -10.746317 0 1357540 -10.746317 -10.746317 7.4082084e-07 -1.0518139e-06 8.5473122e-07 2.4195452e-06 -10.746317 0 Loop time of 6.20289 on 1 procs for 1033 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7462589544 -10.7463172332 -10.7463172332 Force two-norm initial, final = 0.0318753 7.29393e-09 Force max component initial, final = 0.0253451 6.35683e-09 Final line search alpha, max atom move = 1 6.35683e-09 Iterations, force evaluations = 1033 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2733 | 5.2733 | 5.2733 | 0.0 | 85.01 Neigh | 0.023662 | 0.023662 | 0.023662 | 0.0 | 0.38 Comm | 0.2328 | 0.2328 | 0.2328 | 0.0 | 3.75 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Modify | 0.0020373 | 0.0020373 | 0.0020373 | 0.0 | 0.03 Other | | 0.6708 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1357540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357540 -10.746154 -10.746154 0.32805099 4.1244045 -3.7476951 0.60744352 -10.746154 0 1357600 -10.74616 -10.74616 -0.24124363 -0.34879849 -0.22913469 -0.14579771 -10.74616 0 1357700 -10.74616 -10.74616 0.048071846 0.17617461 0.08775837 -0.11971745 -10.74616 0 1357800 -10.74616 -10.74616 0.061567045 0.062474067 0.061459219 0.060767848 -10.74616 0 1357900 -10.74616 -10.74616 -0.00085341299 0.014883738 -0.014663644 -0.002780333 -10.74616 0 1358000 -10.74616 -10.74616 0.0004492638 -0.0021963676 -0.0038179787 0.0073621378 -10.74616 0 1358100 -10.74616 -10.74616 -0.00047214483 -0.005045957 -0.0041087803 0.0077383028 -10.74616 0 1358200 -10.74616 -10.74616 -0.00010160533 -0.0002725974 -0.00039699193 0.00036477332 -10.74616 0 1358253 -10.74616 -10.74616 -7.944831e-05 -0.00022082208 8.0958857e-06 -2.5618739e-05 -10.74616 0 Loop time of 4.25293 on 1 procs for 713 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7461536064 -10.7461603361 -10.7461603361 Force two-norm initial, final = 0.0148513 6.6563e-07 Force max component initial, final = 0.0108342 5.80017e-07 Final line search alpha, max atom move = 1 5.80017e-07 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5162 | 3.5162 | 3.5162 | 0.0 | 82.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18463 | 0.18463 | 0.18463 | 0.0 | 4.34 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0013905 | 0.0013905 | 0.0013905 | 0.0 | 0.03 Other | | 0.5505 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358253 -10.743326 -10.743326 4.0215981 2.4377463 -2.6046008 12.231649 -10.743326 0 1358300 -10.743408 -10.743408 -0.15294571 0.27984464 -0.86500184 0.12632008 -10.743408 0 1358400 -10.74341 -10.74341 0.00060928116 -0.022006972 0.039015463 -0.015180648 -10.74341 0 1358500 -10.74341 -10.74341 0.01065643 -0.016098446 0.030139723 0.017928013 -10.74341 0 1358600 -10.74341 -10.74341 -0.013155244 -0.02102838 -0.02883162 0.010394268 -10.74341 0 1358700 -10.74341 -10.74341 0.010500847 0.010170643 0.013497708 0.0078341892 -10.74341 0 1358771 -10.74341 -10.74341 -0.00091759754 -0.00040295015 -0.0013348629 -0.0010149796 -10.74341 0 Loop time of 3.1327 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7433264659 -10.7434102882 -10.7434102882 Force two-norm initial, final = 0.0342974 4.5346e-06 Force max component initial, final = 0.0321312 3.50723e-06 Final line search alpha, max atom move = 1 3.50723e-06 Iterations, force evaluations = 518 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6779 | 2.6779 | 2.6779 | 0.0 | 85.48 Neigh | 0.019585 | 0.019585 | 0.019585 | 0.0 | 0.63 Comm | 0.12869 | 0.12869 | 0.12869 | 0.0 | 4.11 Output | 0.016509 | 0.016509 | 0.016509 | 0.0 | 0.53 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.03 Other | | 0.289 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358771 -10.738131 -10.738131 7.4291914 0.53683676 -1.355827 23.106564 -10.738131 0 1358800 -10.738383 -10.738383 -0.2322484 -0.21367818 -0.23567001 -0.247397 -10.738383 0 1358900 -10.738402 -10.738402 0.24073001 0.18695483 0.17439255 0.36084266 -10.738402 0 1359000 -10.738403 -10.738403 -0.12034713 -0.34288678 0.036565874 -0.054720475 -10.738403 0 1359100 -10.738404 -10.738404 0.0073463492 0.090101009 0.093027507 -0.16108947 -10.738404 0 1359200 -10.738405 -10.738405 0.018209903 0.17478492 -0.088462363 -0.031692849 -10.738405 0 1359300 -10.738405 -10.738405 -0.011988653 -0.028200151 0.028347837 -0.036113645 -10.738405 0 1359400 -10.738405 -10.738405 -0.032369453 0.0053491728 -0.059607634 -0.042849898 -10.738405 0 1359500 -10.738405 -10.738405 0.0022242235 0.0018759799 -0.00076335233 0.0055600428 -10.738405 0 1359600 -10.738405 -10.738405 0.00032183082 0.0036372141 0.0018510771 -0.0045227987 -10.738405 0 1359659 -10.738405 -10.738405 0.0002094946 0.00012763291 0.00014691284 0.00035393804 -10.738405 0 Loop time of 5.41746 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.738130894 -10.7384048905 -10.7384048905 Force two-norm initial, final = 0.0623549 1.23999e-06 Force max component initial, final = 0.0607071 9.29812e-07 Final line search alpha, max atom move = 1 9.29812e-07 Iterations, force evaluations = 888 1773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6619 | 4.6619 | 4.6619 | 0.0 | 86.05 Neigh | 0.090321 | 0.090321 | 0.090321 | 0.0 | 1.67 Comm | 0.12617 | 0.12617 | 0.12617 | 0.0 | 2.33 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.0017784 | 0.0017784 | 0.0017784 | 0.0 | 0.03 Other | | 0.537 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1359659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359659 -10.731375 -10.731375 9.9550754 -1.2221273 -0.24617009 31.333524 -10.731375 0 1359700 -10.731829 -10.731829 -1.5819432 -0.1949948 -1.1955811 -3.3552537 -10.731829 0 1359800 -10.731858 -10.731858 0.030951066 -0.1444524 -0.0039902503 0.24129584 -10.731858 0 1359900 -10.731858 -10.731858 -0.011613087 -0.010157667 0.0052057933 -0.029887388 -10.731858 0 1360000 -10.731858 -10.731858 0.0091383606 -0.00076719907 0.0062938932 0.021888388 -10.731858 0 1360100 -10.731858 -10.731858 -0.00025081763 0.00044323875 -0.00049028367 -0.00070540796 -10.731858 0 1360200 -10.731858 -10.731858 -9.5669725e-05 0.0010352392 -0.0024389871 0.0011167388 -10.731858 0 1360300 -10.731858 -10.731858 -3.891266e-06 -2.7559064e-05 3.2141004e-05 -1.6255738e-05 -10.731858 0 1360370 -10.731858 -10.731858 4.4518294e-07 1.7495355e-06 -5.8277004e-08 -3.5570964e-07 -10.731858 0 Loop time of 4.34959 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7313752229 -10.7318584554 -10.7318584554 Force two-norm initial, final = 0.0844266 2.25083e-08 Force max component initial, final = 0.0823438 4.60006e-09 Final line search alpha, max atom move = 0.5 2.30003e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6463 | 3.6463 | 3.6463 | 0.0 | 83.83 Neigh | 0.088456 | 0.088456 | 0.088456 | 0.0 | 2.03 Comm | 0.10363 | 0.10363 | 0.10363 | 0.0 | 2.38 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0014029 | 0.0014029 | 0.0014029 | 0.0 | 0.03 Other | | 0.5096 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1360370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360370 -10.723959 -10.723959 11.336658 -2.5646739 0.56623081 36.008417 -10.723959 0 1360400 -10.724533 -10.724533 0.039585732 0.88336204 -0.17140064 -0.59320421 -10.724533 0 1360500 -10.724576 -10.724576 -0.34753205 -0.4298348 -0.24534835 -0.367413 -10.724576 0 1360600 -10.724578 -10.724578 -0.097725747 -0.15131516 -0.14220545 0.00034336182 -10.724578 0 1360700 -10.724579 -10.724579 -0.14527942 -0.21159786 -0.14677777 -0.077462618 -10.724579 0 1360800 -10.72458 -10.72458 -0.00047634912 0.00015855282 0.0019721658 -0.003559766 -10.72458 0 1360900 -10.72458 -10.72458 -3.0071612e-05 0.00012289459 2.5044713e-05 -0.00023815414 -10.72458 0 1361000 -10.72458 -10.72458 -1.4686262e-06 5.8373997e-08 9.7574441e-07 -5.4399971e-06 -10.72458 0 1361029 -10.72458 -10.72458 -2.0762242e-06 1.6008528e-05 5.8664496e-06 -2.810365e-05 -10.72458 0 Loop time of 4.01115 on 1 procs for 659 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7239591346 -10.7245796307 -10.7245796307 Force two-norm initial, final = 0.0971722 8.85112e-08 Force max component initial, final = 0.0946644 7.38767e-08 Final line search alpha, max atom move = 1 7.38767e-08 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.405 | 3.405 | 3.405 | 0.0 | 84.89 Neigh | 0.053668 | 0.053668 | 0.053668 | 0.0 | 1.34 Comm | 0.13817 | 0.13817 | 0.13817 | 0.0 | 3.44 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.03 Other | | 0.4128 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 24 Dangerous builds = 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 : 1361029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361029 -10.716599 -10.716599 11.654903 -3.37969 1.0559144 37.288484 -10.716599 0 1361100 -10.717247 -10.717247 -0.018953283 0.17776435 -0.055379941 -0.17924425 -10.717247 0 1361200 -10.717253 -10.717253 -0.027123515 0.1234426 0.0063208709 -0.21113402 -10.717253 0 1361300 -10.717253 -10.717253 -0.026379351 -0.050086492 -0.027017838 -0.0020337242 -10.717253 0 1361400 -10.717253 -10.717253 -0.029263117 -0.021289679 -0.077682541 0.011182869 -10.717253 0 1361500 -10.717253 -10.717253 -0.0043229588 -0.0028667877 -0.0062080394 -0.0038940494 -10.717253 0 1361600 -10.717253 -10.717253 -7.1647619e-06 -2.0542673e-06 5.1068581e-06 -2.4546877e-05 -10.717253 0 1361700 -10.717253 -10.717253 8.7167115e-07 1.5356396e-06 3.7813958e-06 -2.702022e-06 -10.717253 0 1361735 -10.717253 -10.717253 -9.2610769e-10 -5.2093344e-09 8.2414776e-09 -5.8104663e-09 -10.717253 0 Loop time of 4.30872 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7165994977 -10.7172532614 -10.7172532614 Force two-norm initial, final = 0.100785 1.45272e-09 Force max component initial, final = 0.0980726 2.86051e-10 Final line search alpha, max atom move = 0.5 1.43025e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5905 | 3.5905 | 3.5905 | 0.0 | 83.33 Neigh | 0.063797 | 0.063797 | 0.063797 | 0.0 | 1.48 Comm | 0.14417 | 0.14417 | 0.14417 | 0.0 | 3.35 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0014 | 0.0014 | 0.0014 | 0.0 | 0.03 Other | | 0.5087 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 20 Dangerous builds = 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 : 1361735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361735 -10.70977 -10.70977 11.145457 -4.056685 1.3285931 36.164463 -10.70977 0 1361800 -10.710357 -10.710357 0.35812862 0.666667 -0.29932594 0.70704481 -10.710357 0 1361900 -10.710371 -10.710371 -0.20035311 -0.038644126 -0.79590278 0.23348757 -10.710371 0 1362000 -10.710373 -10.710373 -0.22773328 -0.089001714 -0.49470204 -0.09949607 -10.710373 0 1362100 -10.710374 -10.710374 0.089848866 0.060032323 0.11238569 0.097128588 -10.710374 0 1362200 -10.710375 -10.710375 0.0032153243 0.0093362769 0.0085867815 -0.0082770855 -10.710375 0 1362300 -10.710375 -10.710375 0.00083152111 -0.00018814517 -4.5661226e-05 0.0027283697 -10.710375 0 1362400 -10.710375 -10.710375 -0.0018879058 -0.0021448525 -0.0035001098 -1.8755219e-05 -10.710375 0 1362500 -10.710375 -10.710375 0.0004952272 0.0014468326 8.565978e-05 -4.6810784e-05 -10.710375 0 1362600 -10.710375 -10.710375 4.593722e-05 8.1230267e-05 -1.6103679e-05 7.2685072e-05 -10.710375 0 1362700 -10.710375 -10.710375 2.5683527e-06 -4.7250015e-06 -1.8527378e-06 1.4282797e-05 -10.710375 0 1362800 -10.710375 -10.710375 -9.1354621e-08 -8.1606179e-08 -7.9293791e-08 -1.1316389e-07 -10.710375 0 1362900 -10.710375 -10.710375 4.9550298e-07 1.2922572e-07 6.7217374e-07 6.8510948e-07 -10.710375 0 1362996 -10.710375 -10.710375 -5.8157412e-08 1.3798278e-07 -2.2662065e-08 -2.8979295e-07 -10.710375 0 Loop time of 7.63242 on 1 procs for 1261 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7097700399 -10.7103746302 -10.7103746302 Force two-norm initial, final = 0.0979315 8.57591e-10 Force max component initial, final = 0.0951609 7.62507e-10 Final line search alpha, max atom move = 1 7.62507e-10 Iterations, force evaluations = 1261 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4499 | 6.4499 | 6.4499 | 0.0 | 84.51 Neigh | 0.071157 | 0.071157 | 0.071157 | 0.0 | 0.93 Comm | 0.36025 | 0.36025 | 0.36025 | 0.0 | 4.72 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.01 Modify | 0.0024514 | 0.0024514 | 0.0024514 | 0.0 | 0.03 Other | | 0.7483 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 1362996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362996 -10.703747 -10.703747 10.073271 -3.8785421 1.1712324 32.927121 -10.703747 0 1363000 -10.703849 -10.703849 -23.211786 -34.41392 -41.400815 6.1793767 -10.703849 0 1363100 -10.704247 -10.704247 -0.58187776 -0.69245177 -2.143586 1.0904045 -10.704247 0 1363200 -10.704248 -10.704248 -0.074359251 -0.035961334 -0.13091449 -0.056201925 -10.704248 0 1363300 -10.704248 -10.704248 0.023702956 -0.014906163 0.038427417 0.047587613 -10.704248 0 1363400 -10.704248 -10.704248 -0.0013024743 0.0015904526 0.0020197351 -0.0075176107 -10.704248 0 1363500 -10.704248 -10.704248 5.4693447e-05 7.8879534e-05 0.00010309818 -1.7897373e-05 -10.704248 0 1363600 -10.704248 -10.704248 1.8835331e-06 1.2590814e-06 2.1719179e-06 2.2196e-06 -10.704248 0 1363700 -10.704248 -10.704248 -5.1456336e-09 3.2063286e-08 -4.5603643e-08 -1.8965441e-09 -10.704248 0 1363800 -10.704248 -10.704248 -2.5141594e-10 -3.5096651e-10 -2.9781101e-10 -1.054703e-10 -10.704248 0 1363859 -10.704248 -10.704248 -1.1817246e-10 -8.0742453e-11 -9.0865079e-11 -1.8290985e-10 -10.704248 0 Loop time of 5.22397 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7037474005 -10.7042483602 -10.7042483602 Force two-norm initial, final = 0.0892102 9.44295e-13 Force max component initial, final = 0.0866832 4.81511e-13 Final line search alpha, max atom move = 1 4.81511e-13 Iterations, force evaluations = 863 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3243 | 4.3243 | 4.3243 | 0.0 | 82.78 Neigh | 0.050631 | 0.050631 | 0.050631 | 0.0 | 0.97 Comm | 0.17422 | 0.17422 | 0.17422 | 0.0 | 3.34 Output | 0.020617 | 0.020617 | 0.020617 | 0.0 | 0.39 Modify | 0.042393 | 0.042393 | 0.042393 | 0.0 | 0.81 Other | | 0.6118 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 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 : 1363859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363859 -10.698632 -10.698632 8.3021813 -3.7893771 0.81512637 27.880795 -10.698632 0 1363900 -10.698983 -10.698983 0.22988645 -2.7866025 0.51343794 2.962824 -10.698983 0 1364000 -10.699001 -10.699001 -0.027829919 0.16253231 -0.27007087 0.024048799 -10.699001 0 1364100 -10.699002 -10.699002 0.013026 0.0054831123 0.015137057 0.018457831 -10.699002 0 1364200 -10.699002 -10.699002 -0.00012655554 0.0012006749 -0.00018667504 -0.0013936665 -10.699002 0 1364300 -10.699002 -10.699002 -0.00069331711 0.0019521657 -0.00045519528 -0.0035769217 -10.699002 0 1364400 -10.699002 -10.699002 4.124e-05 -4.0707072e-06 -1.3724648e-05 0.00014151536 -10.699002 0 1364500 -10.699002 -10.699002 -8.6831845e-06 -6.2525112e-06 8.130824e-07 -2.0610125e-05 -10.699002 0 1364600 -10.699002 -10.699002 1.9299736e-07 2.4820759e-07 2.5343387e-07 7.7350608e-08 -10.699002 0 1364700 -10.699002 -10.699002 2.1302785e-08 8.0364592e-08 8.4401166e-08 -1.008574e-07 -10.699002 0 1364800 -10.699002 -10.699002 -2.1115106e-09 2.0623182e-09 2.3258618e-09 -1.0722712e-08 -10.699002 0 1364813 -10.699002 -10.699002 -2.8838859e-09 -1.3566135e-08 -1.4128773e-08 1.9043249e-08 -10.699002 0 Loop time of 5.77102 on 1 procs for 954 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6986318666 -10.6990015507 -10.6990015507 Force two-norm initial, final = 0.0757445 7.23852e-11 Force max component initial, final = 0.0734309 5.01539e-11 Final line search alpha, max atom move = 1 5.01539e-11 Iterations, force evaluations = 954 1903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8057 | 4.8057 | 4.8057 | 0.0 | 83.27 Neigh | 0.066926 | 0.066926 | 0.066926 | 0.0 | 1.16 Comm | 0.19739 | 0.19739 | 0.19739 | 0.0 | 3.42 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.01 Modify | 0.0018468 | 0.0018468 | 0.0018468 | 0.0 | 0.03 Other | | 0.6989 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14647 ave 14647 max 14647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14647 Ave neighs/atom = 126.267 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 : 1364813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364813 -10.694434 -10.694434 7.2082302 -2.9508245 1.0192171 23.556298 -10.694434 0 1364900 -10.694694 -10.694694 -0.16189808 -0.21600969 -0.11395129 -0.15573327 -10.694694 0 1365000 -10.694696 -10.694696 -0.061155359 0.12873403 0.008820671 -0.32102077 -10.694696 0 1365100 -10.694697 -10.694697 -0.1465138 -0.24309198 -0.047611536 -0.14883787 -10.694697 0 1365200 -10.694698 -10.694698 0.026439135 -0.080992484 -0.055543798 0.21585369 -10.694698 0 1365300 -10.694698 -10.694698 -0.00072874364 0.001738855 -0.0051443947 0.0012193088 -10.694698 0 1365400 -10.694698 -10.694698 -0.00017414794 -0.00021266592 -0.00016315334 -0.00014662456 -10.694698 0 1365500 -10.694698 -10.694698 -2.7952484e-05 -3.1721573e-05 -1.8330358e-05 -3.380552e-05 -10.694698 0 1365519 -10.694698 -10.694698 -9.9542104e-10 -4.9032622e-07 6.1030878e-07 -1.2296882e-07 -10.694698 0 Loop time of 4.25913 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6944343847 -10.6946977872 -10.6946977872 Force two-norm initial, final = 0.0639166 6.9139e-08 Force max component initial, final = 0.0620649 1.60862e-08 Final line search alpha, max atom move = 0.5 8.04312e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6259 | 3.6259 | 3.6259 | 0.0 | 85.13 Neigh | 0.040262 | 0.040262 | 0.040262 | 0.0 | 0.95 Comm | 0.20501 | 0.20501 | 0.20501 | 0.0 | 4.81 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0013926 | 0.0013926 | 0.0013926 | 0.0 | 0.03 Other | | 0.3863 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 1365519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365519 -10.691198 -10.691198 5.8180801 -2.0658595 0.98747165 18.532628 -10.691198 0 1365600 -10.691352 -10.691352 -0.31476651 0.065849807 -0.43910451 -0.57104481 -10.691352 0 1365700 -10.691359 -10.691359 0.48266931 0.48412826 0.31698373 0.64689595 -10.691359 0 1365800 -10.691362 -10.691362 -0.12557983 -0.22614118 -0.1531977 0.0025993951 -10.691362 0 1365900 -10.691363 -10.691363 0.11289717 0.12868737 0.14847445 0.06152969 -10.691363 0 1366000 -10.691363 -10.691363 0.058266514 0.00028066034 0.064415791 0.11010309 -10.691363 0 1366100 -10.691363 -10.691363 0.031408331 0.064579124 0.01137542 0.018270448 -10.691363 0 1366200 -10.691364 -10.691364 0.022956181 0.0052916324 0.048595538 0.014981371 -10.691364 0 1366300 -10.691364 -10.691364 -0.0026554433 -0.0079977188 0.0068486651 -0.0068172761 -10.691364 0 1366400 -10.691364 -10.691364 -0.0032553297 -0.0010798943 -0.007105485 -0.0015806098 -10.691364 0 1366469 -10.691364 -10.691364 0.0002600064 0.00083769673 0.00012730651 -0.00018498405 -10.691364 0 Loop time of 5.69891 on 1 procs for 950 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6911980429 -10.6913635482 -10.6913635482 Force two-norm initial, final = 0.0502394 2.51317e-06 Force max component initial, final = 0.0488456 2.20856e-06 Final line search alpha, max atom move = 1 2.20856e-06 Iterations, force evaluations = 950 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9521 | 4.9521 | 4.9521 | 0.0 | 86.90 Neigh | 0.045234 | 0.045234 | 0.045234 | 0.0 | 0.79 Comm | 0.070785 | 0.070785 | 0.070785 | 0.0 | 1.24 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.022269 | 0.022269 | 0.022269 | 0.0 | 0.39 Other | | 0.6082 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 1366469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366469 -10.688874 -10.688874 3.9485907 -1.9621823 0.5436111 13.264343 -10.688874 0 1366500 -10.688956 -10.688956 0.18183848 0.53760386 3.2972171 -3.2893055 -10.688956 0 1366600 -10.68896 -10.68896 0.088557225 0.13121231 0.11500261 0.019456758 -10.68896 0 1366700 -10.68896 -10.68896 0.03186968 -0.032654265 0.0014241679 0.12683914 -10.68896 0 1366800 -10.68896 -10.68896 0.011055892 0.028513856 0.023727703 -0.019073881 -10.68896 0 1366900 -10.68896 -10.68896 -0.0072162228 -0.017248567 0.011226317 -0.015626418 -10.68896 0 1367000 -10.68896 -10.68896 -0.00015843614 -0.0013525705 0.0015681856 -0.00069092347 -10.68896 0 1367051 -10.68896 -10.68896 -0.00070604818 0.00010163661 -6.5043776e-06 -0.0022132768 -10.68896 0 Loop time of 3.4922 on 1 procs for 582 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6888738769 -10.6889604346 -10.6889604346 Force two-norm initial, final = 0.036105 5.98251e-06 Force max component initial, final = 0.03497 5.83505e-06 Final line search alpha, max atom move = 1 5.83505e-06 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9173 | 2.9173 | 2.9173 | 0.0 | 83.54 Neigh | 0.024705 | 0.024705 | 0.024705 | 0.0 | 0.71 Comm | 0.1923 | 0.1923 | 0.1923 | 0.0 | 5.51 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.03 Other | | 0.3565 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 1367051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367051 -10.687431 -10.687431 2.4121002 -1.3331322 0.32736936 8.2420633 -10.687431 0 1367100 -10.687464 -10.687464 0.15755216 0.1758452 0.39014403 -0.093332749 -10.687464 0 1367200 -10.687465 -10.687465 -0.0094489073 -0.0052092079 -0.014513983 -0.0086235313 -10.687465 0 1367300 -10.687465 -10.687465 -0.00062515842 -0.0022226562 -0.0025383729 0.0028855538 -10.687465 0 1367400 -10.687465 -10.687465 0.00063501712 -0.00015093226 0.0010715538 0.0009844298 -10.687465 0 1367414 -10.687465 -10.687465 -6.0509788e-05 -0.00011324038 -3.3716786e-06 -6.4917304e-05 -10.687465 0 Loop time of 2.18988 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.6874309757 -10.687465307 -10.687465307 Force two-norm initial, final = 0.0224847 3.96103e-07 Force max component initial, final = 0.0217336 2.98646e-07 Final line search alpha, max atom move = 0.5 1.49323e-07 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8932 | 1.8932 | 1.8932 | 0.0 | 86.45 Neigh | 0.0021751 | 0.0021751 | 0.0021751 | 0.0 | 0.10 Comm | 0.053777 | 0.053777 | 0.053777 | 0.0 | 2.46 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.03 Other | | 0.2398 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 1367414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367414 -10.686852 -10.686852 1.2181372 -0.42916879 0.33095554 3.752625 -10.686852 0 1367500 -10.686859 -10.686859 -0.0024285913 0.0015266536 -0.0089044319 9.2004489e-05 -10.686859 0 1367600 -10.686859 -10.686859 0.0039023617 -0.0032035122 0.019971917 -0.0050613196 -10.686859 0 1367700 -10.686859 -10.686859 0.012172503 0.019176964 0.0030187593 0.014321784 -10.686859 0 1367800 -10.686859 -10.686859 -4.2355952e-05 -0.00062585426 1.1009522e-06 0.00049768545 -10.686859 0 1367845 -10.686859 -10.686859 1.9354118e-05 0.00016192477 8.4492984e-05 -0.0001883554 -10.686859 0 Loop time of 2.57337 on 1 procs for 431 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6868520051 -10.686859094 -10.686859094 Force two-norm initial, final = 0.010194 8.97902e-07 Force max component initial, final = 0.00989654 4.96738e-07 Final line search alpha, max atom move = 1 4.96738e-07 Iterations, force evaluations = 431 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1533 | 2.1533 | 2.1533 | 0.0 | 83.68 Neigh | 0.022562 | 0.022562 | 0.022562 | 0.0 | 0.88 Comm | 0.072432 | 0.072432 | 0.072432 | 0.0 | 2.81 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.03 Other | | 0.324 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367845 -10.68713 -10.68713 -0.24540201 0.22258526 0.12063833 -1.0794296 -10.68713 0 1367900 -10.687132 -10.687132 0.045981329 0.072801186 -0.06107904 0.12622184 -10.687132 0 1368000 -10.687132 -10.687132 0.014820345 0.019341687 0.0087906562 0.016328693 -10.687132 0 1368100 -10.687132 -10.687132 -0.0075886959 0.0055708004 -0.013560391 -0.014776498 -10.687132 0 1368200 -10.687132 -10.687132 -0.0025117329 -0.00062306171 -0.0036146623 -0.0032974748 -10.687132 0 1368300 -10.687132 -10.687132 0.00040495695 0.00015937016 0.00090557363 0.00014992707 -10.687132 0 1368360 -10.687132 -10.687132 6.0001226e-07 -0.00011604886 1.7412783e-05 0.00010043611 -10.687132 0 Loop time of 3.03785 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 = -10.6871297801 -10.6871318163 -10.6871318163 Force two-norm initial, final = 0.00310932 4.78405e-07 Force max component initial, final = 0.00284688 3.06061e-07 Final line search alpha, max atom move = 1 3.06061e-07 Iterations, force evaluations = 515 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8037 | 2.8037 | 2.8037 | 0.0 | 92.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038461 | 0.038461 | 0.038461 | 0.0 | 1.27 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.021349 | 0.021349 | 0.021349 | 0.0 | 0.70 Other | | 0.1742 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368360 -10.688262 -10.688262 -1.873717 0.8079199 -0.25475073 -6.1743203 -10.688262 0 1368400 -10.68828 -10.68828 -0.18619458 -0.30427849 -0.029802239 -0.224503 -10.68828 0 1368500 -10.688281 -10.688281 -0.082641912 0.15207155 -0.18363575 -0.21636154 -10.688281 0 1368600 -10.688282 -10.688282 -0.030731681 -0.11727475 0.0060101194 0.019069591 -10.688282 0 1368700 -10.688282 -10.688282 -0.049789069 0.020835112 -0.059753528 -0.11044879 -10.688282 0 1368800 -10.688282 -10.688282 -0.0045069385 -0.0025703598 -0.0084733216 -0.0024771341 -10.688282 0 1368900 -10.688282 -10.688282 -0.00017940843 -1.3064187e-05 -0.00035082038 -0.00017434071 -10.688282 0 1368946 -10.688282 -10.688282 -1.3525441e-05 -5.2718063e-06 -2.6278389e-05 -9.026128e-06 -10.688282 0 Loop time of 3.48775 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6882615706 -10.688282046 -10.688282046 Force two-norm initial, final = 0.0167766 8.21061e-08 Force max component initial, final = 0.0162838 6.92993e-08 Final line search alpha, max atom move = 1 6.92993e-08 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0902 | 3.0902 | 3.0902 | 0.0 | 88.60 Neigh | 0.0021622 | 0.0021622 | 0.0021622 | 0.0 | 0.06 Comm | 0.1024 | 0.1024 | 0.1024 | 0.0 | 2.94 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.03 Other | | 0.2917 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368946 -10.690272 -10.690272 -3.0839445 1.7769803 -0.36822391 -10.66059 -10.690272 0 1369000 -10.690331 -10.690331 -0.39064425 0.54428172 -0.1163832 -1.5998313 -10.690331 0 1369100 -10.690333 -10.690333 -0.14788565 -0.18200799 -0.20766699 -0.05398198 -10.690333 0 1369200 -10.690333 -10.690333 -0.08347962 0.0027813824 -0.079878332 -0.17334191 -10.690333 0 1369300 -10.690333 -10.690333 -0.046515991 -0.054755608 -0.035077153 -0.049715212 -10.690333 0 1369400 -10.690333 -10.690333 0.0069302038 0.0010894738 0.010489266 0.0092118716 -10.690333 0 1369452 -10.690333 -10.690333 0.00047507344 -0.00037855969 0.001194309 0.00060947105 -10.690333 0 Loop time of 3.0232 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6902716004 -10.690332958 -10.690332958 Force two-norm initial, final = 0.0290898 4.74133e-06 Force max component initial, final = 0.0281129 3.14902e-06 Final line search alpha, max atom move = 1 3.14902e-06 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6154 | 2.6154 | 2.6154 | 0.0 | 86.51 Neigh | 0.0031869 | 0.0031869 | 0.0031869 | 0.0 | 0.11 Comm | 0.13255 | 0.13255 | 0.13255 | 0.0 | 4.38 Output | 0.020485 | 0.020485 | 0.020485 | 0.0 | 0.68 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.03 Other | | 0.2506 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 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 : 1369452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369452 -10.693187 -10.693187 -4.7777806 1.7359057 -0.7324716 -15.336776 -10.693187 0 1369500 -10.693312 -10.693312 0.035276011 -0.70557659 0.55858501 0.25281961 -10.693312 0 1369600 -10.693316 -10.693316 0.037768246 0.081071064 -0.028396693 0.060630366 -10.693316 0 1369700 -10.693316 -10.693316 0.01424022 -0.012522837 0.028207757 0.027035738 -10.693316 0 1369800 -10.693316 -10.693316 0.0065042577 0.014952189 0.0020988035 0.0024617802 -10.693316 0 1369820 -10.693316 -10.693316 6.4358584e-05 0.00021549322 0.00016486292 -0.00018728039 -10.693316 0 Loop time of 2.23783 on 1 procs for 368 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6931868639 -10.6933160752 -10.6933160752 Force two-norm initial, final = 0.0415699 1.40443e-06 Force max component initial, final = 0.0404375 5.68014e-07 Final line search alpha, max atom move = 1 5.68014e-07 Iterations, force evaluations = 368 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.845 | 1.845 | 1.845 | 0.0 | 82.45 Neigh | 0.04469 | 0.04469 | 0.04469 | 0.0 | 2.00 Comm | 0.013717 | 0.013717 | 0.013717 | 0.0 | 0.61 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.03 Other | | 0.3336 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 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 : 1369820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369820 -10.697048 -10.697048 -6.3492913 2.2101379 -1.1485813 -20.10943 -10.697048 0 1369900 -10.697254 -10.697254 -0.17247907 0.51730643 -0.26330705 -0.7714366 -10.697254 0 1370000 -10.697259 -10.697259 0.23232547 0.33158569 -0.025412605 0.39080331 -10.697259 0 1370100 -10.69726 -10.69726 -0.11747499 -0.40652314 -0.010934733 0.065032898 -10.69726 0 1370200 -10.697262 -10.697262 -0.03479659 0.0291182 0.12571364 -0.25922161 -10.697262 0 1370300 -10.697262 -10.697262 -0.014780126 0.0046741189 -0.020388781 -0.028625717 -10.697262 0 1370400 -10.697262 -10.697262 1.1068402e-05 0.0042933417 -0.0043843187 0.00012418224 -10.697262 0 1370500 -10.697262 -10.697262 0.0014576306 0.0010869847 0.0054361077 -0.0021502007 -10.697262 0 1370600 -10.697262 -10.697262 3.0368777e-05 4.4035802e-05 4.2853745e-05 4.2167832e-06 -10.697262 0 1370700 -10.697262 -10.697262 -2.116657e-06 -2.2508538e-06 -1.2383465e-06 -2.8607707e-06 -10.697262 0 1370800 -10.697262 -10.697262 -7.5351586e-08 -1.4651372e-07 -9.1867548e-07 8.3913445e-07 -10.697262 0 1370890 -10.697262 -10.697262 -8.3017931e-13 -1.7677425e-11 4.5160241e-11 -2.9973353e-11 -10.697262 0 Loop time of 6.42573 on 1 procs for 1070 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6970482939 -10.6972618402 -10.6972618402 Force two-norm initial, final = 0.0544743 1.13643e-12 Force max component initial, final = 0.0530073 2.47076e-13 Final line search alpha, max atom move = 0.5 1.23538e-13 Iterations, force evaluations = 1070 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4378 | 5.4378 | 5.4378 | 0.0 | 84.62 Neigh | 0.068238 | 0.068238 | 0.068238 | 0.0 | 1.06 Comm | 0.29119 | 0.29119 | 0.29119 | 0.0 | 4.53 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.038745 | 0.038745 | 0.038745 | 0.0 | 0.60 Other | | 0.5895 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370890 -10.701839 -10.701839 -7.2108806 2.8588883 -0.81526666 -23.676263 -10.701839 0 1370900 -10.702067 -10.702067 -13.780213 -17.247871 -13.152181 -10.940588 -10.702067 0 1371000 -10.702145 -10.702145 -0.017720283 -0.0056771611 -0.018520495 -0.028963193 -10.702145 0 1371100 -10.702145 -10.702145 3.4022762e-06 -2.6765419e-06 0.00048087126 -0.00046798789 -10.702145 0 1371200 -10.702145 -10.702145 1.0415083e-05 -8.9580149e-06 9.2524653e-05 -5.2321389e-05 -10.702145 0 1371260 -10.702145 -10.702145 -8.6288749e-08 9.9444114e-07 -1.223272e-06 -3.0035412e-08 -10.702145 0 Loop time of 2.26238 on 1 procs for 370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7018389203 -10.7021447594 -10.7021447594 Force two-norm initial, final = 0.0641851 8.37342e-09 Force max component initial, final = 0.062389 3.22239e-09 Final line search alpha, max atom move = 0.5 1.61119e-09 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9189 | 1.9189 | 1.9189 | 0.0 | 84.82 Neigh | 0.089063 | 0.089063 | 0.089063 | 0.0 | 3.94 Comm | 0.034421 | 0.034421 | 0.034421 | 0.0 | 1.52 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.03 Other | | 0.2192 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1371260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371260 -10.707519 -10.707519 -8.3460231 3.1448099 -0.92671839 -27.256161 -10.707519 0 1371300 -10.707903 -10.707903 -0.66528314 0.19525506 -1.798917 -0.39218751 -10.707903 0 1371400 -10.707931 -10.707931 -0.075174862 -0.25155529 -0.042491459 0.068522158 -10.707931 0 1371500 -10.707931 -10.707931 -0.07167965 -0.057143675 -0.067367321 -0.090527955 -10.707931 0 1371600 -10.707931 -10.707931 -0.062980097 -0.10795191 -0.0092332267 -0.071755151 -10.707931 0 1371700 -10.707931 -10.707931 0.002564458 0.011490957 -0.0006124834 -0.0031850997 -10.707931 0 1371800 -10.707931 -10.707931 0.002716936 0.004308913 0.0018343539 0.0020075411 -10.707931 0 1371822 -10.707931 -10.707931 -0.00057081301 -0.00057588158 -0.00037416271 -0.00076239475 -10.707931 0 Loop time of 3.43233 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 = -10.7075192883 -10.707930843 -10.707930843 Force two-norm initial, final = 0.0738471 2.96193e-06 Force max component initial, final = 0.0717958 2.00828e-06 Final line search alpha, max atom move = 1 2.00828e-06 Iterations, force evaluations = 562 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0337 | 3.0337 | 3.0337 | 0.0 | 88.39 Neigh | 0.05442 | 0.05442 | 0.05442 | 0.0 | 1.59 Comm | 0.082421 | 0.082421 | 0.082421 | 0.0 | 2.40 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.021504 | 0.021504 | 0.021504 | 0.0 | 0.63 Other | | 0.2401 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 26 Dangerous builds = 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 : 1371822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371822 -10.714007 -10.714007 -9.1742068 3.6424911 -1.1105139 -30.054598 -10.714007 0 1371900 -10.714494 -10.714494 -0.83836946 -2.7256323 -0.65074864 0.86127257 -10.714494 0 1372000 -10.714513 -10.714513 0.35515135 0.037554344 -0.2461022 1.2740019 -10.714513 0 1372100 -10.714514 -10.714514 0.12307883 0.23622763 -0.066585098 0.19959396 -10.714514 0 1372200 -10.714515 -10.714515 -0.0014203244 0.00066469252 0.0011824406 -0.0061081064 -10.714515 0 1372300 -10.714515 -10.714515 -8.1658152e-06 5.4705242e-05 -0.00019140506 0.00011220237 -10.714515 0 1372317 -10.714515 -10.714515 -1.0984742e-05 -0.00027910437 0.00014066605 0.00010548409 -10.714515 0 Loop time of 2.99198 on 1 procs for 495 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7140068911 -10.714514562 -10.714514562 Force two-norm initial, final = 0.0814938 9.62798e-07 Force max component initial, final = 0.079134 7.34467e-07 Final line search alpha, max atom move = 1 7.34467e-07 Iterations, force evaluations = 495 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6302 | 2.6302 | 2.6302 | 0.0 | 87.91 Neigh | 0.047903 | 0.047903 | 0.047903 | 0.0 | 1.60 Comm | 0.075503 | 0.075503 | 0.075503 | 0.0 | 2.52 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.03 Other | | 0.2373 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 20 Dangerous builds = 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 : 1372317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372317 -10.721094 -10.721094 -9.9570631 2.9521956 -0.98843315 -31.834952 -10.721094 0 1372400 -10.721652 -10.721652 -0.57029175 -0.84320228 -1.5607026 0.69302961 -10.721652 0 1372500 -10.721664 -10.721664 0.14792007 0.048817717 0.6800655 -0.28512302 -10.721664 0 1372600 -10.721667 -10.721667 0.15887342 -0.34155676 0.36173097 0.45644605 -10.721667 0 1372700 -10.721671 -10.721671 -0.063904335 -0.058884312 -0.14591561 0.013086916 -10.721671 0 1372800 -10.721671 -10.721671 -0.019668326 -0.060734494 -0.011999921 0.013729437 -10.721671 0 1372900 -10.721671 -10.721671 -0.012842468 -0.019247871 -0.040827597 0.021548064 -10.721671 0 1373000 -10.721671 -10.721671 -0.0023474203 0.0018976234 -0.026542153 0.017602269 -10.721671 0 1373100 -10.721671 -10.721671 -0.00026220512 0.00021895069 -0.00080326511 -0.00020230094 -10.721671 0 1373200 -10.721671 -10.721671 -5.680258e-06 -1.7395778e-05 5.8679912e-06 -5.512987e-06 -10.721671 0 1373300 -10.721671 -10.721671 2.443676e-07 1.0235669e-06 -5.0408837e-07 2.1362431e-07 -10.721671 0 1373360 -10.721671 -10.721671 8.4437633e-09 3.39154e-09 5.1399931e-09 1.6799757e-08 -10.721671 0 Loop time of 6.26645 on 1 procs for 1043 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7210938175 -10.7216708669 -10.7216708669 Force two-norm initial, final = 0.0860649 6.33552e-11 Force max component initial, final = 0.0837839 4.42165e-11 Final line search alpha, max atom move = 1 4.42165e-11 Iterations, force evaluations = 1043 2083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0846 | 5.0846 | 5.0846 | 0.0 | 81.14 Neigh | 0.070071 | 0.070071 | 0.070071 | 0.0 | 1.12 Comm | 0.23794 | 0.23794 | 0.23794 | 0.0 | 3.80 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.01 Modify | 0.0019946 | 0.0019946 | 0.0019946 | 0.0 | 0.03 Other | | 0.8715 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 25 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 : 1373360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373360 -10.728406 -10.728406 -9.9954794 2.4617081 -0.66921359 -31.778933 -10.728406 0 1373400 -10.728931 -10.728931 -2.3916503 -3.5909614 -1.1170403 -2.4669493 -10.728931 0 1373500 -10.728981 -10.728981 -0.27130249 -0.26008182 -0.32666138 -0.22716428 -10.728981 0 1373600 -10.728987 -10.728987 0.014632494 -0.0010291524 0.28656084 -0.24163421 -10.728987 0 1373700 -10.728987 -10.728987 -0.027525849 -0.020849087 -0.050026103 -0.011702356 -10.728987 0 1373800 -10.728987 -10.728987 0.0062794551 -0.0079002663 0.029992913 -0.0032542808 -10.728987 0 1373900 -10.728987 -10.728987 0.00047664395 0.00063264874 0.0023372105 -0.0015399274 -10.728987 0 1374000 -10.728987 -10.728987 0.00040442112 0.0014647775 0.00027602962 -0.00052754378 -10.728987 0 1374100 -10.728987 -10.728987 7.112518e-05 -0.00020607911 -0.00027064546 0.00069010011 -10.728987 0 1374200 -10.728987 -10.728987 9.2030688e-07 1.3822505e-06 1.5950356e-06 -2.1636543e-07 -10.728987 0 1374300 -10.728987 -10.728987 -1.575373e-08 2.4001069e-08 3.2473236e-08 -1.0373549e-07 -10.728987 0 1374370 -10.728987 -10.728987 7.2780504e-11 -9.5826887e-11 -4.2800515e-11 3.5696891e-10 -10.728987 0 Loop time of 6.22102 on 1 procs for 1010 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7284062305 -10.7289872205 -10.7289872205 Force two-norm initial, final = 0.0857982 1.27838e-12 Force max component initial, final = 0.0835972 9.39112e-13 Final line search alpha, max atom move = 1 9.39112e-13 Iterations, force evaluations = 1010 2017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0792 | 5.0792 | 5.0792 | 0.0 | 81.65 Neigh | 0.17048 | 0.17048 | 0.17048 | 0.0 | 2.74 Comm | 0.15327 | 0.15327 | 0.15327 | 0.0 | 2.46 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.01 Modify | 0.022333 | 0.022333 | 0.022333 | 0.0 | 0.36 Other | | 0.7954 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374370 -10.735363 -10.735363 -9.4940671 1.4685355 -0.26819114 -29.682546 -10.735363 0 1374400 -10.735807 -10.735807 0.71830028 0.75336639 0.74569795 0.65583649 -10.735807 0 1374500 -10.735856 -10.735856 1.3879449 2.7454088 1.502132 -0.083706138 -10.735856 0 1374600 -10.735865 -10.735865 -0.058367358 -0.014846821 0.1552044 -0.31545966 -10.735865 0 1374700 -10.735866 -10.735866 -0.0085196562 0.031923514 0.076738395 -0.13422088 -10.735866 0 1374800 -10.735866 -10.735866 -0.027827676 -0.026019378 -0.01976571 -0.037697939 -10.735866 0 1374900 -10.735866 -10.735866 -0.00372531 0.0060496697 -0.02067906 0.0034534606 -10.735866 0 1375000 -10.735866 -10.735866 -0.00040364998 -0.00054346466 -0.0039967626 0.0033292773 -10.735866 0 1375100 -10.735866 -10.735866 3.7055766e-05 -0.0034462103 0.00097759567 0.0025797819 -10.735866 0 1375200 -10.735866 -10.735866 5.1340132e-05 0.0001839734 3.9581152e-05 -6.9534161e-05 -10.735866 0 1375205 -10.735866 -10.735866 -1.7843122e-05 -2.5010922e-05 -7.4082753e-05 4.5564309e-05 -10.735866 0 Loop time of 5.06887 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7353625438 -10.7358664416 -10.7358664416 Force two-norm initial, final = 0.0799722 3.1219e-07 Force max component initial, final = 0.0780472 1.94724e-07 Final line search alpha, max atom move = 1 1.94724e-07 Iterations, force evaluations = 835 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4758 | 4.4758 | 4.4758 | 0.0 | 88.30 Neigh | 0.10183 | 0.10183 | 0.10183 | 0.0 | 2.01 Comm | 0.14146 | 0.14146 | 0.14146 | 0.0 | 2.79 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0016305 | 0.0016305 | 0.0016305 | 0.0 | 0.03 Other | | 0.3478 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375205 -10.7412 -10.7412 -7.8653988 0.095876194 0.60877269 -24.300845 -10.7412 0 1375300 -10.741524 -10.741524 -0.17459193 -1.0176157 0.3397996 0.15404028 -10.741524 0 1375400 -10.741533 -10.741533 -0.36187189 0.015938188 -0.67322979 -0.42832406 -10.741533 0 1375500 -10.741535 -10.741535 0.12344228 0.027498059 0.39858311 -0.055754335 -10.741535 0 1375600 -10.741538 -10.741538 0.0028379158 -0.059861602 0.059777357 0.0085979933 -10.741538 0 1375700 -10.741538 -10.741538 -0.0040443793 0.0042946671 -0.014320268 -0.0021075372 -10.741538 0 1375800 -10.741538 -10.741538 0.0012151275 0.00072813214 0.0027725972 0.00014465314 -10.741538 0 1375900 -10.741538 -10.741538 -6.1026015e-05 -6.0689118e-05 -9.9600009e-05 -2.278892e-05 -10.741538 0 1375909 -10.741538 -10.741538 6.445307e-07 -3.1516103e-06 5.7189394e-06 -6.3373697e-07 -10.741538 0 Loop time of 4.24198 on 1 procs for 704 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7411998619 -10.7415376542 -10.7415376542 Force two-norm initial, final = 0.0654274 4.8896e-08 Force max component initial, final = 0.0638706 1.50267e-08 Final line search alpha, max atom move = 0.5 7.51336e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4127 | 3.4127 | 3.4127 | 0.0 | 80.45 Neigh | 0.032073 | 0.032073 | 0.032073 | 0.0 | 0.76 Comm | 0.12372 | 0.12372 | 0.12372 | 0.0 | 2.92 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.021661 | 0.021661 | 0.021661 | 0.0 | 0.51 Other | | 0.6516 | | | 15.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375909 -10.745064 -10.745064 -5.0387093 -1.562146 1.9543192 -15.508301 -10.745064 0 1376000 -10.745199 -10.745199 0.24021002 0.29479479 -0.040486309 0.46632159 -10.745199 0 1376100 -10.745202 -10.745202 0.1289618 0.024854958 0.21015933 0.15187112 -10.745202 0 1376200 -10.745203 -10.745203 0.13850128 0.41697219 0.015971204 -0.017439554 -10.745203 0 1376300 -10.745205 -10.745205 0.011146882 -0.001657984 0.10707801 -0.07197938 -10.745205 0 1376400 -10.745205 -10.745205 0.019797896 0.0013946227 0.042875132 0.015123932 -10.745205 0 1376500 -10.745205 -10.745205 -9.6697835e-05 0.00090767274 0.001892801 -0.0030905672 -10.745205 0 1376600 -10.745205 -10.745205 -4.6602135e-05 4.9229561e-05 -8.9109729e-05 -9.9926237e-05 -10.745205 0 1376621 -10.745205 -10.745205 -6.5949879e-06 -6.767267e-06 -5.7092131e-06 -7.3084835e-06 -10.745205 0 Loop time of 4.28734 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7450636656 -10.7452047466 -10.7452047466 Force two-norm initial, final = 0.0423103 1.32459e-07 Force max component initial, final = 0.0407479 2.73164e-08 Final line search alpha, max atom move = 0.5 1.36582e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7133 | 3.7133 | 3.7133 | 0.0 | 86.61 Neigh | 0.049074 | 0.049074 | 0.049074 | 0.0 | 1.14 Comm | 0.17714 | 0.17714 | 0.17714 | 0.0 | 4.13 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.017646 | 0.017646 | 0.017646 | 0.0 | 0.41 Other | | 0.3299 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376621 -10.746331 -10.746331 -1.6707275 -3.4173786 3.2568467 -4.8516505 -10.746331 0 1376700 -10.74635 -10.74635 0.019246964 0.10971086 -0.0083877618 -0.043582206 -10.74635 0 1376800 -10.74635 -10.74635 0.049035881 0.038367432 0.024566579 0.084173633 -10.74635 0 1376900 -10.74635 -10.74635 0.0037344266 0.0014657923 0.0055132763 0.004224211 -10.74635 0 1376986 -10.74635 -10.74635 -1.1129808e-08 4.4124394e-07 -3.5307905e-07 -1.2155431e-07 -10.74635 0 Loop time of 2.17495 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7463307247 -10.7463501576 -10.7463501576 Force two-norm initial, final = 0.0181169 4.41628e-08 Force max component initial, final = 0.0127452 1.06259e-08 Final line search alpha, max atom move = 0.5 5.31295e-09 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.928 | 1.928 | 1.928 | 0.0 | 88.64 Neigh | 0.042963 | 0.042963 | 0.042963 | 0.0 | 1.98 Comm | 0.066034 | 0.066034 | 0.066034 | 0.0 | 3.04 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.03 Other | | 0.1372 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 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 : 1376986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376986 -10.744932 -10.744932 1.863276 -5.0527884 4.4281798 6.2144365 -10.744932 0 1377000 -10.744954 -10.744954 -1.5977153 -1.9398727 0.20461659 -3.0578898 -10.744954 0 1377100 -10.744958 -10.744958 -0.14854748 -0.21010211 -0.20606315 -0.029477169 -10.744958 0 1377200 -10.744958 -10.744958 -0.02852968 -0.093587098 0.10806739 -0.10006933 -10.744958 0 1377300 -10.744958 -10.744958 -0.021251205 0.0087241522 -0.037453693 -0.035024074 -10.744958 0 1377400 -10.744958 -10.744958 0.0017767862 -0.0017957381 0.0027009661 0.0044251306 -10.744958 0 1377500 -10.744958 -10.744958 -8.0162724e-05 -8.3479874e-05 -7.9391516e-05 -7.7616783e-05 -10.744958 0 1377600 -10.744958 -10.744958 3.8771305e-07 2.1249022e-06 -2.2685372e-07 -7.3490931e-07 -10.744958 0 1377692 -10.744958 -10.744958 -3.6194124e-10 -4.3438237e-10 9.6009273e-10 -1.6115341e-09 -10.744958 0 Loop time of 4.21703 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7449315401 -10.7449584548 -10.7449584548 Force two-norm initial, final = 0.0243832 5.80212e-10 Force max component initial, final = 0.0163242 1.04074e-10 Final line search alpha, max atom move = 0.5 5.20371e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6566 | 3.6566 | 3.6566 | 0.0 | 86.71 Neigh | 0.017429 | 0.017429 | 0.017429 | 0.0 | 0.41 Comm | 0.15934 | 0.15934 | 0.15934 | 0.0 | 3.78 Output | 0.020561 | 0.020561 | 0.020561 | 0.0 | 0.49 Modify | 0.017704 | 0.017704 | 0.017704 | 0.0 | 0.42 Other | | 0.3454 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 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 : 1377692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377692 -10.741378 -10.741378 4.8962434 -6.1718654 5.2169461 15.64365 -10.741378 0 1377700 -10.741469 -10.741469 0.61423455 1.4997357 -0.56483243 0.90780032 -10.741469 0 1377800 -10.741509 -10.741509 0.10823868 -0.064675356 0.20868513 0.18070627 -10.741509 0 1377900 -10.74151 -10.74151 0.091923744 0.22835581 -0.070737537 0.11815295 -10.74151 0 1378000 -10.74151 -10.74151 0.06997158 0.17878156 0.045201508 -0.014068325 -10.74151 0 1378100 -10.74151 -10.74151 0.00035280425 -0.0014056794 0.00251319 -4.9097828e-05 -10.74151 0 1378200 -10.74151 -10.74151 1.3414469e-05 -7.2136571e-06 4.3870969e-06 4.3069966e-05 -10.74151 0 1378233 -10.74151 -10.74151 -8.5207771e-06 3.5778353e-07 -1.7881666e-05 -8.0384486e-06 -10.74151 0 Loop time of 3.22781 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7413782255 -10.7415099642 -10.7415099642 Force two-norm initial, final = 0.0471885 5.22142e-08 Force max component initial, final = 0.0410958 4.69775e-08 Final line search alpha, max atom move = 1 4.69775e-08 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7192 | 2.7192 | 2.7192 | 0.0 | 84.24 Neigh | 0.021673 | 0.021673 | 0.021673 | 0.0 | 0.67 Comm | 0.072486 | 0.072486 | 0.072486 | 0.0 | 2.25 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.03 Other | | 0.4132 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 1378233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378233 -10.736516 -10.736516 7.0552522 -6.7344703 5.5774522 22.322775 -10.736516 0 1378300 -10.736763 -10.736763 1.0588623 1.5572034 1.638979 -0.019595632 -10.736763 0 1378400 -10.736765 -10.736765 0.088906956 0.096128409 0.13262887 0.037963589 -10.736765 0 1378500 -10.736766 -10.736766 0.041214464 0.011333939 0.12001473 -0.0077052764 -10.736766 0 1378600 -10.736767 -10.736767 0.046579566 0.045663805 0.043194972 0.050879921 -10.736767 0 1378700 -10.736768 -10.736768 0.060124246 0.066254551 0.065676893 0.048441293 -10.736768 0 1378800 -10.736768 -10.736768 0.00025648391 0.00027686322 0.00019082438 0.00030176413 -10.736768 0 1378900 -10.736768 -10.736768 3.4781425e-06 -1.2959536e-06 3.1966215e-06 8.5337596e-06 -10.736768 0 1378903 -10.736768 -10.736768 1.8986767e-05 2.4240965e-05 6.4694481e-06 2.6249887e-05 -10.736768 0 Loop time of 3.99324 on 1 procs for 670 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.736516057 -10.7367675497 -10.7367675497 Force two-norm initial, final = 0.0643187 9.57962e-08 Force max component initial, final = 0.0586523 6.89651e-08 Final line search alpha, max atom move = 1 6.89651e-08 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4013 | 3.4013 | 3.4013 | 0.0 | 85.18 Neigh | 0.0053115 | 0.0053115 | 0.0053115 | 0.0 | 0.13 Comm | 0.1421 | 0.1421 | 0.1421 | 0.0 | 3.56 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.03 Other | | 0.443 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 1378903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378903 -10.740718 -10.740718 -5.4315395 -0.5182899 1.4700511 -17.24638 -10.740718 0 1379000 -10.740891 -10.740891 0.0089743157 0.056154868 0.17317398 -0.2024059 -10.740891 0 1379100 -10.740892 -10.740892 0.0057513291 -0.0097992081 -0.041078624 0.06813182 -10.740892 0 1379200 -10.740892 -10.740892 0.0077243033 0.0081393303 0.0075078373 0.0075257425 -10.740892 0 1379300 -10.740892 -10.740892 -0.015994863 -0.023959725 -0.019986715 -0.0040381494 -10.740892 0 1379400 -10.740892 -10.740892 -0.00012306067 -0.0009398732 -0.00057259336 0.0011432846 -10.740892 0 1379500 -10.740892 -10.740892 -0.00029993788 -0.00048613538 -0.00033681676 -7.6861493e-05 -10.740892 0 1379600 -10.740892 -10.740892 -0.00030862909 -0.00053790159 -0.00022230435 -0.00016568132 -10.740892 0 1379609 -10.740892 -10.740892 -2.0377392e-06 -2.3524882e-06 -1.3617195e-06 -2.3990098e-06 -10.740892 0 Loop time of 4.21212 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7407178357 -10.7408920862 -10.7408920862 Force two-norm initial, final = 0.0466528 1.83278e-07 Force max component initial, final = 0.0453261 3.96903e-08 Final line search alpha, max atom move = 0.5 1.98452e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.668 | 3.668 | 3.668 | 0.0 | 87.08 Neigh | 0.008462 | 0.008462 | 0.008462 | 0.0 | 0.20 Comm | 0.10321 | 0.10321 | 0.10321 | 0.0 | 2.45 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.021683 | 0.021683 | 0.021683 | 0.0 | 0.51 Other | | 0.4105 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379609 -10.735751 -10.735751 7.122834 -7.5653767 6.2655986 22.66828 -10.735751 0 1379700 -10.736012 -10.736012 0.017438289 -0.044971263 -0.032335567 0.1296217 -10.736012 0 1379800 -10.736013 -10.736013 0.0018743613 0.0096976051 0.0012803769 -0.0053548981 -10.736013 0 1379900 -10.736013 -10.736013 -0.0011746392 -0.0026676632 -0.0009428207 8.6566355e-05 -10.736013 0 1379941 -10.736013 -10.736013 0.00050242517 -1.8243423e-05 0.00070059069 0.00082492823 -10.736013 0 Loop time of 2.00651 on 1 procs for 332 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7357509148 -10.7360127901 -10.7360127901 Force two-norm initial, final = 0.0662712 3.25388e-06 Force max component initial, final = 0.059562 2.16737e-06 Final line search alpha, max atom move = 1 2.16737e-06 Iterations, force evaluations = 332 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7514 | 1.7514 | 1.7514 | 0.0 | 87.29 Neigh | 0.04721 | 0.04721 | 0.04721 | 0.0 | 2.35 Comm | 0.032564 | 0.032564 | 0.032564 | 0.0 | 1.62 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.03 Other | | 0.1746 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379941 -10.730757 -10.730757 7.5181822 -6.621381 5.8339371 23.34199 -10.730757 0 1380000 -10.731019 -10.731019 0.50911889 1.0350664 1.1564227 -0.66413244 -10.731019 0 1380100 -10.731031 -10.731031 -0.67967213 -0.33985852 -0.52392921 -1.1752287 -10.731031 0 1380200 -10.731034 -10.731034 0.0090853192 0.16488519 0.19230913 -0.32993836 -10.731034 0 1380300 -10.731035 -10.731035 0.00036253096 0.010073572 0.03597681 -0.044962789 -10.731035 0 1380400 -10.731036 -10.731036 0.0032887845 0.0064698289 0.0031135774 0.00028294728 -10.731036 0 1380500 -10.731036 -10.731036 0.0038389561 0.0044677149 0.0040114992 0.0030376544 -10.731036 0 1380600 -10.731036 -10.731036 0.00010218761 -7.7331382e-05 1.7837285e-05 0.00036605692 -10.731036 0 1380615 -10.731036 -10.731036 1.8601306e-05 6.342926e-05 1.0323828e-05 -1.7949171e-05 -10.731036 0 Loop time of 4.05293 on 1 procs for 674 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7307569376 -10.731035849 -10.731035849 Force two-norm initial, final = 0.0670197 2.0067e-07 Force max component initial, final = 0.0613484 1.66782e-07 Final line search alpha, max atom move = 1 1.66782e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4014 | 3.4014 | 3.4014 | 0.0 | 83.92 Neigh | 0.044291 | 0.044291 | 0.044291 | 0.0 | 1.09 Comm | 0.17887 | 0.17887 | 0.17887 | 0.0 | 4.41 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.0013077 | 0.0013077 | 0.0013077 | 0.0 | 0.03 Other | | 0.4269 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1380615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380615 -10.726192 -10.726192 6.7469064 -6.2448929 4.7603944 21.725218 -10.726192 0 1380700 -10.726432 -10.726432 0.07754454 0.10113996 -0.097879221 0.22937288 -10.726432 0 1380800 -10.726434 -10.726434 0.068235921 0.11739804 0.1847998 -0.097490081 -10.726434 0 1380900 -10.726434 -10.726434 -0.05004382 -0.074786757 -0.03030816 -0.045036544 -10.726434 0 1381000 -10.726434 -10.726434 -0.014285955 -0.016461203 -0.014192818 -0.012203844 -10.726434 0 1381100 -10.726434 -10.726434 -0.0025995423 -0.0022855103 -0.0025091485 -0.0030039683 -10.726434 0 1381200 -10.726434 -10.726434 0.00016585311 -1.24877e-05 -0.00096916012 0.0014792072 -10.726434 0 1381300 -10.726434 -10.726434 1.0580528e-05 1.7403612e-05 1.020805e-05 4.1299214e-06 -10.726434 0 1381316 -10.726434 -10.726434 -3.4622992e-05 -2.6859344e-05 -4.7564991e-05 -2.9444642e-05 -10.726434 0 Loop time of 4.21998 on 1 procs for 701 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.726191656 -10.7264338724 -10.7264338724 Force two-norm initial, final = 0.0620554 1.64161e-07 Force max component initial, final = 0.057116 1.25074e-07 Final line search alpha, max atom move = 1 1.25074e-07 Iterations, force evaluations = 701 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.56 | 3.56 | 3.56 | 0.0 | 84.36 Neigh | 0.052376 | 0.052376 | 0.052376 | 0.0 | 1.24 Comm | 0.086874 | 0.086874 | 0.086874 | 0.0 | 2.06 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.03 Other | | 0.5191 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1381316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381316 -10.722326 -10.722326 6.1780473 -4.9393449 4.0754605 19.398026 -10.722326 0 1381400 -10.72251 -10.72251 0.0631395 0.24521587 0.11048046 -0.16627782 -10.72251 0 1381500 -10.722511 -10.722511 -0.0063683297 -0.0036124434 -0.022573759 0.0070812131 -10.722511 0 1381600 -10.722511 -10.722511 0.00071332151 0.0038701144 -0.0075897465 0.0058595966 -10.722511 0 1381700 -10.722511 -10.722511 -0.00058532082 -0.0043673961 -0.00066377149 0.0032752051 -10.722511 0 1381800 -10.722511 -10.722511 -0.000718399 0.0010220759 -0.0010527893 -0.0021244835 -10.722511 0 1381900 -10.722511 -10.722511 9.0792724e-05 9.462905e-05 8.2702705e-06 0.00016947885 -10.722511 0 1381936 -10.722511 -10.722511 -1.0677374e-05 3.097555e-06 -1.1714602e-07 -3.5012532e-05 -10.722511 0 Loop time of 3.74298 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7223262904 -10.7225108778 -10.7225108778 Force two-norm initial, final = 0.0548378 1.14532e-07 Force max component initial, final = 0.0510118 9.20704e-08 Final line search alpha, max atom move = 1 9.20704e-08 Iterations, force evaluations = 620 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2319 | 3.2319 | 3.2319 | 0.0 | 86.35 Neigh | 0.04839 | 0.04839 | 0.04839 | 0.0 | 1.29 Comm | 0.063471 | 0.063471 | 0.063471 | 0.0 | 1.70 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.03 Other | | 0.3977 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 1381936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381936 -10.719309 -10.719309 4.8056546 -3.5775655 2.9219953 15.072534 -10.719309 0 1382000 -10.71942 -10.71942 0.15787212 0.078017154 0.40884721 -0.013248012 -10.71942 0 1382100 -10.719423 -10.719423 0.077322831 0.0024095822 0.30148878 -0.071929866 -10.719423 0 1382200 -10.719423 -10.719423 -0.0074169146 -0.0051169395 0.011081234 -0.028215038 -10.719423 0 1382300 -10.719423 -10.719423 -0.021920481 0.012865178 -0.020629192 -0.057997428 -10.719423 0 1382400 -10.719423 -10.719423 -0.0030199979 -0.0072164009 -0.0022433485 0.00039975558 -10.719423 0 1382500 -10.719423 -10.719423 0.00026661565 0.00022180674 -0.0017299923 0.0023080325 -10.719423 0 1382600 -10.719423 -10.719423 0.0021793502 0.0024163236 0.0021652261 0.001956501 -10.719423 0 1382700 -10.719423 -10.719423 -5.3875245e-05 -0.00040636021 0.00015386126 9.087322e-05 -10.719423 0 1382738 -10.719423 -10.719423 5.1263761e-05 -0.0001113607 0.00014515788 0.0001199941 -10.719423 0 Loop time of 4.81837 on 1 procs for 802 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7193087826 -10.7194230077 -10.7194230077 Force two-norm initial, final = 0.0423567 5.79353e-07 Force max component initial, final = 0.0396468 3.81887e-07 Final line search alpha, max atom move = 1 3.81887e-07 Iterations, force evaluations = 802 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1032 | 4.1032 | 4.1032 | 0.0 | 85.16 Neigh | 0.026898 | 0.026898 | 0.026898 | 0.0 | 0.56 Comm | 0.14706 | 0.14706 | 0.14706 | 0.0 | 3.05 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.03 Other | | 0.5393 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 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 : 1382738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382738 -10.717224 -10.717224 3.4418863 -2.3474893 2.1408896 10.532259 -10.717224 0 1382800 -10.717279 -10.717279 -0.13666908 -0.26352299 -0.055977534 -0.090506715 -10.717279 0 1382900 -10.71728 -10.71728 -0.00091638527 -0.010056908 -0.00086584172 0.0081735935 -10.71728 0 1383000 -10.717281 -10.717281 -0.00062225527 -0.0040646136 0.0010678573 0.0011299905 -10.717281 0 1383100 -10.717281 -10.717281 0.0006271722 -0.00064089298 0.0020193782 0.00050303137 -10.717281 0 1383200 -10.717281 -10.717281 0.00042565441 -3.6081993e-05 0.00070489773 0.0006081475 -10.717281 0 1383300 -10.717281 -10.717281 9.8301411e-05 -2.6072356e-05 0.00017440104 0.00014657555 -10.717281 0 1383400 -10.717281 -10.717281 6.1282262e-05 -2.8799047e-05 9.0514197e-05 0.00012213164 -10.717281 0 1383464 -10.717281 -10.717281 6.7043753e-07 3.9012892e-07 1.3595831e-06 2.6160058e-07 -10.717281 0 Loop time of 4.33817 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7172235305 -10.7172805187 -10.7172805187 Force two-norm initial, final = 0.0295688 4.33694e-08 Force max component initial, final = 0.0277096 8.65454e-09 Final line search alpha, max atom move = 0.5 4.32727e-09 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7272 | 3.7272 | 3.7272 | 0.0 | 85.92 Neigh | 0.023694 | 0.023694 | 0.023694 | 0.0 | 0.55 Comm | 0.11963 | 0.11963 | 0.11963 | 0.0 | 2.76 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0014074 | 0.0014074 | 0.0014074 | 0.0 | 0.03 Other | | 0.466 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383464 -10.716121 -10.716121 1.8808645 -1.2361942 1.1999831 5.6788047 -10.716121 0 1383500 -10.716138 -10.716138 0.0074348899 0.00060288561 -0.067751068 0.089452852 -10.716138 0 1383600 -10.716138 -10.716138 0.046058331 0.079280682 0.060484443 -0.0015901316 -10.716138 0 1383700 -10.716139 -10.716139 -0.00023479235 -0.0095193171 -0.00097312592 0.009788066 -10.716139 0 1383800 -10.716139 -10.716139 -0.00090885646 -0.00091457175 -0.00058232821 -0.0012296694 -10.716139 0 1383900 -10.716139 -10.716139 0.00032863382 0.00021774935 0.00023230246 0.00053584964 -10.716139 0 1384000 -10.716139 -10.716139 7.1865494e-06 1.2382489e-05 1.1768979e-05 -2.5918189e-06 -10.716139 0 1384092 -10.716139 -10.716139 -1.4819649e-07 -2.2119759e-07 -2.1655222e-07 -6.8396534e-09 -10.716139 0 Loop time of 3.7534 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7161207254 -10.7161385172 -10.7161385172 Force two-norm initial, final = 0.0159739 1.02491e-09 Force max component initial, final = 0.0149427 5.82097e-10 Final line search alpha, max atom move = 1 5.82097e-10 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.235 | 3.235 | 3.235 | 0.0 | 86.19 Neigh | 0.0021789 | 0.0021789 | 0.0021789 | 0.0 | 0.06 Comm | 0.059102 | 0.059102 | 0.059102 | 0.0 | 1.57 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0012629 | 0.0012629 | 0.0012629 | 0.0 | 0.03 Other | | 0.4556 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384092 -10.715995 -10.715995 0.22756623 -0.23310387 0.14806622 0.76773633 -10.715995 0 1384100 -10.715996 -10.715996 -0.26339189 -0.84392331 -0.11719496 0.17094259 -10.715996 0 1384200 -10.715996 -10.715996 -0.072101709 -0.033266849 -0.16899779 -0.014040493 -10.715996 0 1384300 -10.715996 -10.715996 -0.017739332 -0.023285134 -0.038595637 0.008662775 -10.715996 0 1384400 -10.715996 -10.715996 -0.00083839864 -0.0023170532 -0.0004168417 0.00021869896 -10.715996 0 1384500 -10.715996 -10.715996 -0.00013317924 -0.00011243858 -0.00035770587 7.0606717e-05 -10.715996 0 1384509 -10.715996 -10.715996 0.00015584016 0.00023282774 -0.00032486447 0.0005595572 -10.715996 0 Loop time of 2.52291 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.715994634 -10.7159959421 -10.7159959421 Force two-norm initial, final = 0.00233382 1.81763e-06 Force max component initial, final = 0.00202032 1.47249e-06 Final line search alpha, max atom move = 1 1.47249e-06 Iterations, force evaluations = 417 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3026 | 2.3026 | 2.3026 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014883 | 0.014883 | 0.014883 | 0.0 | 0.59 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.03 Other | | 0.2044 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384509 -10.716834 -10.716834 -1.2815773 0.84605963 -0.71043228 -3.9803593 -10.716834 0 1384600 -10.716842 -10.716842 -0.010561644 -0.008074099 0.0039429662 -0.027553798 -10.716842 0 1384700 -10.716842 -10.716842 0.014146133 0.021114489 0.011750518 0.0095733925 -10.716842 0 1384800 -10.716842 -10.716842 -0.0019274798 -0.0052020244 -0.0080902731 0.0075098582 -10.716842 0 1384900 -10.716842 -10.716842 -0.0010145418 -0.0042457176 -0.0041865106 0.0053886029 -10.716842 0 1385000 -10.716842 -10.716842 -0.00045262606 -0.000858053 -0.00092854525 0.00042872006 -10.716842 0 1385100 -10.716842 -10.716842 -8.1597428e-05 -0.00010189156 -0.00010190408 -4.0996647e-05 -10.716842 0 1385200 -10.716842 -10.716842 -0.00010662351 -8.1268852e-05 -8.2903974e-05 -0.00015569771 -10.716842 0 1385287 -10.716842 -10.716842 6.3974975e-07 8.7197683e-06 4.2055268e-05 -4.8855787e-05 -10.716842 0 Loop time of 4.62497 on 1 procs for 778 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7168335172 -10.7168424336 -10.7168424336 Force two-norm initial, final = 0.0111128 1.7199e-07 Force max component initial, final = 0.0104745 1.28567e-07 Final line search alpha, max atom move = 1 1.28567e-07 Iterations, force evaluations = 778 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8444 | 3.8444 | 3.8444 | 0.0 | 83.12 Neigh | 0.0021138 | 0.0021138 | 0.0021138 | 0.0 | 0.05 Comm | 0.18669 | 0.18669 | 0.18669 | 0.0 | 4.04 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0015244 | 0.0015244 | 0.0015244 | 0.0 | 0.03 Other | | 0.59 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1385287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385287 -10.718634 -10.718634 -2.9439829 1.8182192 -2.0015528 -8.648615 -10.718634 0 1385300 -10.718667 -10.718667 -0.8009096 -0.0081030215 -1.1761622 -1.2184636 -10.718667 0 1385400 -10.718673 -10.718673 -0.31564352 -0.44113809 -0.47529139 -0.030501096 -10.718673 0 1385500 -10.718674 -10.718674 -0.14384939 -0.20694148 -0.095983211 -0.12862347 -10.718674 0 1385600 -10.718674 -10.718674 -0.032570902 -0.037831315 0.013259429 -0.07314082 -10.718674 0 1385700 -10.718674 -10.718674 0.036693614 0.075427414 -0.016122352 0.05077578 -10.718674 0 1385800 -10.718674 -10.718674 -0.00019031529 -0.00074173107 -0.00070227183 0.00087305704 -10.718674 0 1385900 -10.718674 -10.718674 -9.2199352e-05 -0.0012447466 0.00027088719 0.00069726135 -10.718674 0 1385996 -10.718674 -10.718674 2.3765777e-08 -8.9160516e-06 -6.6638321e-06 1.5651181e-05 -10.718674 0 Loop time of 4.23921 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7186344955 -10.7186744261 -10.7186744261 Force two-norm initial, final = 0.0243389 1.94364e-07 Force max component initial, final = 0.022758 4.26346e-08 Final line search alpha, max atom move = 0.5 2.13173e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5583 | 3.5583 | 3.5583 | 0.0 | 83.94 Neigh | 0.002208 | 0.002208 | 0.002208 | 0.0 | 0.05 Comm | 0.12309 | 0.12309 | 0.12309 | 0.0 | 2.90 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0014 | 0.0014 | 0.0014 | 0.0 | 0.03 Other | | 0.554 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1385996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385996 -10.721369 -10.721369 -4.0969993 2.933942 -2.4222261 -12.802714 -10.721369 0 1386000 -10.721404 -10.721404 -4.9851708 -4.3451163 8.3827182 -18.993114 -10.721404 0 1386100 -10.721457 -10.721457 0.0065096432 0.054313077 -0.040964455 0.0061803074 -10.721457 0 1386200 -10.721457 -10.721457 -0.0062587417 -0.066851181 0.020184847 0.027890109 -10.721457 0 1386300 -10.721457 -10.721457 -0.023958002 -0.032010902 -0.035428257 -0.0044348463 -10.721457 0 1386400 -10.721457 -10.721457 -0.0025211718 0.0054948632 0.012195401 -0.02525378 -10.721457 0 1386500 -10.721457 -10.721457 0.00010462256 0.0001663749 0.00015182178 -4.3290118e-06 -10.721457 0 1386600 -10.721457 -10.721457 -8.5629166e-05 -5.35574e-05 -5.5792352e-05 -0.00014753775 -10.721457 0 1386608 -10.721457 -10.721457 1.4284781e-06 4.1522215e-05 1.4437848e-05 -5.1674629e-05 -10.721457 0 Loop time of 3.67506 on 1 procs for 612 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7213686347 -10.7214567421 -10.7214567421 Force two-norm initial, final = 0.0358777 1.85567e-07 Force max component initial, final = 0.0336848 1.35962e-07 Final line search alpha, max atom move = 1 1.35962e-07 Iterations, force evaluations = 612 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3173 | 3.3173 | 3.3173 | 0.0 | 90.27 Neigh | 0.0031826 | 0.0031826 | 0.0031826 | 0.0 | 0.09 Comm | 0.09548 | 0.09548 | 0.09548 | 0.0 | 2.60 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0012097 | 0.0012097 | 0.0012097 | 0.0 | 0.03 Other | | 0.2576 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1386608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386608 -10.724965 -10.724965 -5.2837932 3.9378278 -3.243039 -16.546168 -10.724965 0 1386700 -10.72511 -10.72511 -0.31074513 -0.51605391 0.11792681 -0.5341083 -10.72511 0 1386800 -10.725113 -10.725113 0.17735426 0.41043015 0.053829424 0.067803214 -10.725113 0 1386900 -10.725114 -10.725114 0.023660549 -0.17208137 0.01820441 0.22485861 -10.725114 0 1387000 -10.725114 -10.725114 -0.04741225 -0.038332367 -0.062186956 -0.041717428 -10.725114 0 1387100 -10.725115 -10.725115 -0.0041545877 -0.0019829992 -0.0028219231 -0.0076588409 -10.725115 0 1387139 -10.725115 -10.725115 0.00011402283 0.00035519063 -7.4378522e-05 6.1256385e-05 -10.725115 0 Loop time of 3.23137 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 = -10.7249653488 -10.7251145249 -10.7251145249 Force two-norm initial, final = 0.0465068 1.81685e-06 Force max component initial, final = 0.0435261 9.34073e-07 Final line search alpha, max atom move = 1 9.34073e-07 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8284 | 2.8284 | 2.8284 | 0.0 | 87.53 Neigh | 0.083944 | 0.083944 | 0.083944 | 0.0 | 2.60 Comm | 0.080544 | 0.080544 | 0.080544 | 0.0 | 2.49 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.00 Modify | 0.0214 | 0.0214 | 0.0214 | 0.0 | 0.66 Other | | 0.217 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 1387139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387139 -10.729309 -10.729309 -6.0309904 5.3140862 -3.985196 -19.421862 -10.729309 0 1387200 -10.729509 -10.729509 0.35144405 0.7293797 0.1971274 0.12782503 -10.729509 0 1387300 -10.729517 -10.729517 -0.061647561 -0.094809603 -0.15673078 0.066597702 -10.729517 0 1387400 -10.729517 -10.729517 -0.004810411 -0.079108138 0.087598841 -0.022921935 -10.729517 0 1387500 -10.729517 -10.729517 0.041644542 0.044177416 0.079738696 0.0010175139 -10.729517 0 1387600 -10.729517 -10.729517 -0.00010394091 -0.00094549778 -0.0010251606 0.0016588356 -10.729517 0 1387700 -10.729517 -10.729517 0.0012596683 0.0012686316 0.0012096157 0.0013007575 -10.729517 0 1387800 -10.729517 -10.729517 4.2408008e-05 0.00019830432 0.00017687361 -0.0002479539 -10.729517 0 1387842 -10.729517 -10.729517 -3.6247793e-07 2.0583703e-06 1.8560107e-06 -5.0018148e-06 -10.729517 0 Loop time of 4.26289 on 1 procs for 703 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7293085974 -10.729517329 -10.729517329 Force two-norm initial, final = 0.0551137 3.71118e-08 Force max component initial, final = 0.051079 1.31553e-08 Final line search alpha, max atom move = 0.5 6.57767e-09 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5376 | 3.5376 | 3.5376 | 0.0 | 82.99 Neigh | 0.087307 | 0.087307 | 0.087307 | 0.0 | 2.05 Comm | 0.10742 | 0.10742 | 0.10742 | 0.0 | 2.52 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0013995 | 0.0013995 | 0.0013995 | 0.0 | 0.03 Other | | 0.5289 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1387842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387842 -10.734163 -10.734163 -6.8986669 5.5388095 -4.888792 -21.346018 -10.734163 0 1387900 -10.73441 -10.73441 -0.13806947 -0.17916803 -0.21722137 -0.017819001 -10.73441 0 1388000 -10.734418 -10.734418 0.014285732 -0.056946952 -0.022870516 0.12267466 -10.734418 0 1388100 -10.734418 -10.734418 -0.097425655 -0.12831393 -0.080529475 -0.083433558 -10.734418 0 1388200 -10.734419 -10.734419 -0.0011051031 -0.053057399 -0.048260544 0.098002634 -10.734419 0 1388300 -10.734419 -10.734419 0.0023996255 0.0045655893 0.0045800182 -0.001946731 -10.734419 0 1388400 -10.734419 -10.734419 -0.00021512587 0.00040758376 -0.0023641787 0.0013112174 -10.734419 0 1388500 -10.734419 -10.734419 -0.00014709401 -0.0011827242 0.00092781902 -0.00018637687 -10.734419 0 1388600 -10.734419 -10.734419 5.0804421e-05 -1.3370258e-05 0.00015067704 1.510648e-05 -10.734419 0 1388690 -10.734419 -10.734419 -2.5221621e-05 3.112302e-05 -7.6829508e-05 -2.9958375e-05 -10.734419 0 Loop time of 5.1138 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7341628337 -10.7344185647 -10.7344185647 Force two-norm initial, final = 0.0606519 2.57631e-07 Force max component initial, final = 0.0561248 2.01965e-07 Final line search alpha, max atom move = 1 2.01965e-07 Iterations, force evaluations = 848 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3065 | 4.3065 | 4.3065 | 0.0 | 84.21 Neigh | 0.03002 | 0.03002 | 0.03002 | 0.0 | 0.59 Comm | 0.24697 | 0.24697 | 0.24697 | 0.0 | 4.83 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.042406 | 0.042406 | 0.042406 | 0.0 | 0.83 Other | | 0.4877 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1388690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388690 -10.739155 -10.739155 -6.806655 6.4503015 -5.5093049 -21.360962 -10.739155 0 1388700 -10.739344 -10.739344 -0.46639442 -2.9521016 13.359871 -11.806952 -10.739344 0 1388800 -10.739414 -10.739414 -0.11208195 -0.21408407 -0.018894264 -0.1032675 -10.739414 0 1388900 -10.739414 -10.739414 0.18184591 0.39597647 -0.01881431 0.16837556 -10.739414 0 1389000 -10.739415 -10.739415 0.010745273 0.046200945 0.04847231 -0.062437436 -10.739415 0 1389100 -10.739415 -10.739415 0.0034292262 0.0076791228 0.0095092937 -0.0069007379 -10.739415 0 1389200 -10.739415 -10.739415 0.0016106807 0.0023610905 0.0018123188 0.00065863281 -10.739415 0 1389300 -10.739415 -10.739415 6.0483442e-05 0.00017332255 0.00011221818 -0.00010409041 -10.739415 0 1389333 -10.739415 -10.739415 -2.8705686e-05 -3.309413e-05 -7.8030672e-05 2.5007745e-05 -10.739415 0 Loop time of 3.88741 on 1 procs for 643 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.739155069 -10.7394147572 -10.7394147572 Force two-norm initial, final = 0.0616777 4.19034e-07 Force max component initial, final = 0.0561477 2.0507e-07 Final line search alpha, max atom move = 1 2.0507e-07 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.368 | 3.368 | 3.368 | 0.0 | 86.64 Neigh | 0.028907 | 0.028907 | 0.028907 | 0.0 | 0.74 Comm | 0.14205 | 0.14205 | 0.14205 | 0.0 | 3.65 Output | 0.020687 | 0.020687 | 0.020687 | 0.0 | 0.53 Modify | 0.0012622 | 0.0012622 | 0.0012622 | 0.0 | 0.03 Other | | 0.3265 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 1389333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389333 -10.743704 -10.743704 -5.9420293 6.934822 -5.7770207 -18.983889 -10.743704 0 1389400 -10.74391 -10.74391 0.045593725 0.068023334 0.059859396 0.0088984445 -10.74391 0 1389500 -10.743912 -10.743912 -0.022105176 0.018771539 -0.091549758 0.0064626911 -10.743912 0 1389600 -10.743912 -10.743912 -0.013456433 -0.0096477424 -0.0060788757 -0.024642682 -10.743912 0 1389700 -10.743912 -10.743912 -0.0025407367 -0.0046147116 -0.0019915542 -0.0010159443 -10.743912 0 1389800 -10.743912 -10.743912 0.0030946398 0.0074805676 0.00061908649 0.0011842652 -10.743912 0 1389900 -10.743912 -10.743912 -3.1052516e-05 -8.5093194e-05 7.7972859e-06 -1.5861639e-05 -10.743912 0 1390000 -10.743912 -10.743912 3.1472189e-05 6.0846382e-05 1.0474538e-05 2.3095647e-05 -10.743912 0 1390044 -10.743912 -10.743912 5.3511196e-08 1.2322564e-06 -1.4868471e-06 4.1512434e-07 -10.743912 0 Loop time of 4.36316 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.743704342 -10.7439123728 -10.7439123728 Force two-norm initial, final = 0.0563534 1.38811e-08 Force max component initial, final = 0.0498855 3.9067e-09 Final line search alpha, max atom move = 0.5 1.95335e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6378 | 3.6378 | 3.6378 | 0.0 | 83.38 Neigh | 0.052804 | 0.052804 | 0.052804 | 0.0 | 1.21 Comm | 0.19358 | 0.19358 | 0.19358 | 0.0 | 4.44 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.00137 | 0.00137 | 0.00137 | 0.0 | 0.03 Other | | 0.4774 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 1390044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390044 -10.747033 -10.747033 -4.2940626 6.6253732 -5.8072193 -13.700342 -10.747033 0 1390100 -10.747143 -10.747143 0.10510243 -0.36814447 -0.53410137 1.2175531 -10.747143 0 1390200 -10.747145 -10.747145 0.036310332 -0.016204731 0.047745517 0.077390209 -10.747145 0 1390300 -10.747145 -10.747145 -0.10184729 -0.19286714 -0.037953845 -0.074720886 -10.747145 0 1390400 -10.747145 -10.747145 -0.0033397347 0.0159889 0.022486976 -0.04849508 -10.747145 0 1390500 -10.747145 -10.747145 -0.0010950027 -0.011288056 -0.0017877607 0.0097908084 -10.747145 0 1390600 -10.747145 -10.747145 -0.0023766966 -0.0031856794 -0.0030596077 -0.00088480288 -10.747145 0 1390652 -10.747145 -10.747145 0.00059629642 0.00053944243 0.00069252674 0.00055692011 -10.747145 0 Loop time of 3.67941 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7470332935 -10.7471449443 -10.7471449443 Force two-norm initial, final = 0.0435711 2.81301e-06 Force max component initial, final = 0.035993 1.81934e-06 Final line search alpha, max atom move = 1 1.81934e-06 Iterations, force evaluations = 608 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2596 | 3.2596 | 3.2596 | 0.0 | 88.59 Neigh | 0.0043252 | 0.0043252 | 0.0043252 | 0.0 | 0.12 Comm | 0.13189 | 0.13189 | 0.13189 | 0.0 | 3.58 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.03 Other | | 0.2822 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 1390652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390652 -10.748326 -10.748326 -1.5308706 5.9916383 -5.3723127 -5.2119373 -10.748326 0 1390700 -10.748347 -10.748347 0.022718935 -0.068225475 0.0092213783 0.1271609 -10.748347 0 1390800 -10.748348 -10.748348 0.0013981641 -0.011837328 0.004409405 0.011622416 -10.748348 0 1390900 -10.748348 -10.748348 -0.01480062 -0.0010603068 -0.027183898 -0.016157654 -10.748348 0 1391000 -10.748348 -10.748348 -9.3544448e-05 -0.00033637954 -0.0012183863 0.0012741325 -10.748348 0 1391100 -10.748348 -10.748348 0.00078238414 0.00077549133 0.00055495333 0.0010167078 -10.748348 0 1391200 -10.748348 -10.748348 4.4611215e-05 8.8121561e-05 -2.9311422e-06 4.8643227e-05 -10.748348 0 1391300 -10.748348 -10.748348 -4.1405742e-06 1.9265522e-05 -3.8507804e-05 6.8205596e-06 -10.748348 0 1391309 -10.748348 -10.748348 -5.2863191e-07 3.2324565e-06 -3.3573438e-06 -1.4610084e-06 -10.748348 0 Loop time of 4.00257 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 = -10.7483260954 -10.7483483486 -10.7483483486 Force two-norm initial, final = 0.0254324 1.55247e-08 Force max component initial, final = 0.0157384 8.81956e-09 Final line search alpha, max atom move = 1 8.81956e-09 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4871 | 3.4871 | 3.4871 | 0.0 | 87.12 Neigh | 0.022562 | 0.022562 | 0.022562 | 0.0 | 0.56 Comm | 0.080704 | 0.080704 | 0.080704 | 0.0 | 2.02 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 0.03 Other | | 0.4107 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1391309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391309 -10.746991 -10.746991 1.9965183 4.7125241 -4.4659409 5.7429717 -10.746991 0 1391400 -10.747015 -10.747015 0.044944046 0.091968187 0.1033072 -0.060443253 -10.747015 0 1391500 -10.747016 -10.747016 0.0028783559 0.033887991 0.0084582523 -0.033711176 -10.747016 0 1391600 -10.747016 -10.747016 0.00026026262 0.00079349447 -0.00010485835 9.2151752e-05 -10.747016 0 1391619 -10.747016 -10.747016 -4.7881087e-07 -0.00025524008 0.00027627486 -2.2471211e-05 -10.747016 0 Loop time of 1.8607 on 1 procs for 310 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7469911963 -10.747015598 -10.747015598 Force two-norm initial, final = 0.0231039 1.43374e-06 Force max component initial, final = 0.0150844 7.25789e-07 Final line search alpha, max atom move = 1 7.25789e-07 Iterations, force evaluations = 310 619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5488 | 1.5488 | 1.5488 | 0.0 | 83.24 Neigh | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.06 Comm | 0.10898 | 0.10898 | 0.10898 | 0.0 | 5.86 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.03 Other | | 0.2011 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1391619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391619 -10.742966 -10.742966 5.7193636 2.9192329 -3.2223732 17.461231 -10.742966 0 1391700 -10.743128 -10.743128 -0.14494319 -0.14803154 -0.34483597 0.058037927 -10.743128 0 1391800 -10.743129 -10.743129 -0.018843418 -0.010212185 -0.0091804007 -0.037137668 -10.743129 0 1391900 -10.743129 -10.743129 -0.032442725 -0.030485639 0.027530863 -0.094373397 -10.743129 0 1392000 -10.743129 -10.743129 0.0021575448 -0.00077045292 0.0038441999 0.0033988874 -10.743129 0 1392100 -10.743129 -10.743129 -0.00082084987 0.00020088809 -0.0023140615 -0.00034937616 -10.743129 0 1392192 -10.743129 -10.743129 -0.00073850633 -0.00081597391 -0.0010215687 -0.00037797639 -10.743129 0 Loop time of 3.48495 on 1 procs for 573 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7429657863 -10.7431287366 -10.7431287366 Force two-norm initial, final = 0.0484249 3.62581e-06 Force max component initial, final = 0.0458665 2.68413e-06 Final line search alpha, max atom move = 1 2.68413e-06 Iterations, force evaluations = 573 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0109 | 3.0109 | 3.0109 | 0.0 | 86.40 Neigh | 0.047435 | 0.047435 | 0.047435 | 0.0 | 1.36 Comm | 0.12272 | 0.12272 | 0.12272 | 0.0 | 3.52 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.00 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.03 Other | | 0.3026 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 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 : 1392192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392192 -10.736792 -10.736792 8.9308913 0.92673491 -1.9001257 27.766065 -10.736792 0 1392200 -10.737067 -10.737067 -4.0799096 -11.69971 -10.117927 9.5779088 -10.737067 0 1392300 -10.73718 -10.73718 -0.064725953 0.17837551 0.35523077 -0.72778414 -10.73718 0 1392400 -10.73718 -10.73718 0.049843376 0.063570619 -0.017737163 0.10369667 -10.73718 0 1392500 -10.73718 -10.73718 0.023546175 0.041346622 0.025843635 0.0034482688 -10.73718 0 1392600 -10.737181 -10.737181 -0.0042199354 -0.0075703744 -0.024817036 0.019727604 -10.737181 0 1392700 -10.737181 -10.737181 -0.00024495292 -0.00043540306 -0.00022170503 -7.7750672e-05 -10.737181 0 1392713 -10.737181 -10.737181 3.8318592e-06 -4.0302969e-05 3.5233194e-06 4.8275227e-05 -10.737181 0 Loop time of 3.17562 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7367921706 -10.7371805095 -10.7371805095 Force two-norm initial, final = 0.0749834 2.16856e-07 Force max component initial, final = 0.0729498 1.26821e-07 Final line search alpha, max atom move = 1 1.26821e-07 Iterations, force evaluations = 521 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6638 | 2.6638 | 2.6638 | 0.0 | 83.88 Neigh | 0.068716 | 0.068716 | 0.068716 | 0.0 | 2.16 Comm | 0.11685 | 0.11685 | 0.11685 | 0.0 | 3.68 Output | 0.02061 | 0.02061 | 0.02061 | 0.0 | 0.65 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.03 Other | | 0.3047 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1392713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392713 -10.729362 -10.729362 11.119084 -0.8893617 -0.74542194 34.992034 -10.729362 0 1392800 -10.729945 -10.729945 -0.178949 0.090616393 -0.11716018 -0.51030321 -10.729945 0 1392900 -10.729954 -10.729954 -0.028923437 -0.062413002 -0.020438187 -0.0039191231 -10.729954 0 1393000 -10.729956 -10.729956 -0.052044065 -0.16548028 -0.11126804 0.12061612 -10.729956 0 1393100 -10.729956 -10.729956 -0.017424815 -0.024473178 -0.013286481 -0.014514786 -10.729956 0 1393200 -10.729956 -10.729956 -0.0048190075 0.0078732007 -0.0065325939 -0.015797629 -10.729956 0 1393300 -10.729956 -10.729956 -0.013399788 -0.0038057282 -0.012123948 -0.024269687 -10.729956 0 1393400 -10.729956 -10.729956 -0.00073086906 0.004234252 -0.003987582 -0.0024392772 -10.729956 0 1393500 -10.729956 -10.729956 -0.015711872 -0.020526678 -0.0075203863 -0.019088551 -10.729956 0 1393600 -10.729956 -10.729956 -0.0010065072 -0.0019702957 -0.0015202543 0.00047102832 -10.729956 0 1393700 -10.729956 -10.729956 -0.00013223019 -0.00036398544 -0.00041359863 0.00038089351 -10.729956 0 1393800 -10.729956 -10.729956 1.140664e-06 1.4000275e-06 -2.0343513e-06 4.0563157e-06 -10.729956 0 1393822 -10.729956 -10.729956 5.5400281e-06 -5.3336138e-06 6.2915746e-06 1.5662123e-05 -10.729956 0 Loop time of 6.73044 on 1 procs for 1109 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7293619309 -10.729956304 -10.729956304 Force two-norm initial, final = 0.094257 4.68985e-08 Force max component initial, final = 0.0919643 4.11583e-08 Final line search alpha, max atom move = 1 4.11583e-08 Iterations, force evaluations = 1109 2213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6333 | 5.6333 | 5.6333 | 0.0 | 83.70 Neigh | 0.048566 | 0.048566 | 0.048566 | 0.0 | 0.72 Comm | 0.23603 | 0.23603 | 0.23603 | 0.0 | 3.51 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.01 Modify | 0.038855 | 0.038855 | 0.038855 | 0.0 | 0.58 Other | | 0.7733 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1393822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393822 -10.721548 -10.721548 12.139889 -2.2624027 0.10153478 38.580534 -10.721548 0 1393900 -10.722244 -10.722244 0.023005923 0.73174516 0.23913143 -0.90185882 -10.722244 0 1394000 -10.722252 -10.722252 -0.19673296 -0.34116809 -0.31965041 0.070619627 -10.722252 0 1394100 -10.722252 -10.722252 0.0044120863 0.016678776 0.0061043201 -0.0095468369 -10.722252 0 1394200 -10.722252 -10.722252 -0.0019665319 0.0038192158 -0.0014923957 -0.0082264158 -10.722252 0 1394300 -10.722252 -10.722252 -0.0020408496 0.00029035784 -0.01602798 0.0096150739 -10.722252 0 1394400 -10.722252 -10.722252 0.00045113431 0.00097197336 0.00032787722 5.3552328e-05 -10.722252 0 1394500 -10.722252 -10.722252 -0.00017332771 -4.681926e-05 -0.00043937373 -3.3790152e-05 -10.722252 0 1394600 -10.722252 -10.722252 0.00058930466 0.00062542517 0.00043840459 0.00070408423 -10.722252 0 1394611 -10.722252 -10.722252 0.00015127252 -0.00026138719 0.00015706291 0.00055814185 -10.722252 0 Loop time of 4.76464 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7215475181 -10.7222520654 -10.7222520654 Force two-norm initial, final = 0.104016 1.68653e-06 Force max component initial, final = 0.101438 1.46737e-06 Final line search alpha, max atom move = 1 1.46737e-06 Iterations, force evaluations = 789 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9368 | 3.9368 | 3.9368 | 0.0 | 82.63 Neigh | 0.066745 | 0.066745 | 0.066745 | 0.0 | 1.40 Comm | 0.1022 | 0.1022 | 0.1022 | 0.0 | 2.14 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0015676 | 0.0015676 | 0.0015676 | 0.0 | 0.03 Other | | 0.6571 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 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 : 1394611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394611 -10.713989 -10.713989 12.153325 -3.0985871 0.62939929 38.929164 -10.713989 0 1394700 -10.714665 -10.714665 -1.0473349 -2.0607064 -0.56365185 -0.51764658 -10.714665 0 1394800 -10.714688 -10.714688 0.36430646 1.1539759 -0.35014711 0.28909061 -10.714688 0 1394900 -10.714693 -10.714693 0.28457948 -0.22523523 0.027496933 1.0514767 -10.714693 0 1395000 -10.714696 -10.714696 0.21835066 0.29715292 0.30044748 0.05745159 -10.714696 0 1395100 -10.714696 -10.714696 0.02096226 0.010477455 0.021940807 0.030468519 -10.714696 0 1395200 -10.714696 -10.714696 0.0014300395 -0.0031978434 0.0030286725 0.0044592893 -10.714696 0 1395300 -10.714696 -10.714696 1.2113122e-06 -5.7473219e-05 3.3474178e-05 2.7632977e-05 -10.714696 0 1395317 -10.714696 -10.714696 4.8406948e-08 -3.5114437e-07 2.9368154e-07 2.0268367e-07 -10.714696 0 Loop time of 4.29258 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7139894706 -10.7146960508 -10.7146960508 Force two-norm initial, final = 0.105095 8.01316e-08 Force max component initial, final = 0.102403 1.66167e-08 Final line search alpha, max atom move = 0.5 8.30835e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5474 | 3.5474 | 3.5474 | 0.0 | 82.64 Neigh | 0.049825 | 0.049825 | 0.049825 | 0.0 | 1.16 Comm | 0.20547 | 0.20547 | 0.20547 | 0.0 | 4.79 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.001358 | 0.001358 | 0.001358 | 0.0 | 0.03 Other | | 0.4883 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 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 : 1395317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395317 -10.707087 -10.707087 11.320019 -3.8759418 0.76737665 37.068622 -10.707087 0 1395400 -10.707682 -10.707682 -1.538573 -0.84113947 -1.851006 -1.9235734 -10.707682 0 1395500 -10.707718 -10.707718 -0.03191853 -0.010413901 -0.049275001 -0.036066689 -10.707718 0 1395600 -10.707718 -10.707718 0.0093191137 0.0088214949 0.010948621 0.0081872253 -10.707718 0 1395700 -10.707718 -10.707718 0.0001466704 0.00046289099 -0.00017085716 0.00014797736 -10.707718 0 1395758 -10.707718 -10.707718 0.00029297944 9.3433715e-05 0.00045029699 0.00033520763 -10.707718 0 Loop time of 2.78331 on 1 procs for 441 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 = -10.7070871832 -10.7077184598 -10.7077184598 Force two-norm initial, final = 0.100256 1.64889e-06 Force max component initial, final = 0.0975568 1.18558e-06 Final line search alpha, max atom move = 1 1.18558e-06 Iterations, force evaluations = 441 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3952 | 2.3952 | 2.3952 | 0.0 | 86.05 Neigh | 0.05629 | 0.05629 | 0.05629 | 0.0 | 2.02 Comm | 0.12764 | 0.12764 | 0.12764 | 0.0 | 4.59 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.03 Other | | 0.2033 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 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 : 1395758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395758 -10.701069 -10.701069 10.090668 -3.7337534 0.64542553 33.360331 -10.701069 0 1395800 -10.701551 -10.701551 -0.35753772 -0.23796479 -0.50913541 -0.32551297 -10.701551 0 1395900 -10.70158 -10.70158 0.13622365 0.18797731 -0.18373307 0.40442672 -10.70158 0 1396000 -10.70158 -10.70158 -0.00410452 -0.048245586 0.010223678 0.025708348 -10.70158 0 1396100 -10.70158 -10.70158 -0.019473374 -0.02748493 -0.041108183 0.010172991 -10.70158 0 1396200 -10.70158 -10.70158 -0.003513872 -0.0055101461 -0.013102695 0.0080712245 -10.70158 0 1396271 -10.70158 -10.70158 8.5996149e-06 1.655428e-05 0.00011029006 -0.00010104549 -10.70158 0 Loop time of 3.15656 on 1 procs for 513 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7010688829 -10.7015803647 -10.7015803647 Force two-norm initial, final = 0.0902865 5.13653e-07 Force max component initial, final = 0.0878402 2.90515e-07 Final line search alpha, max atom move = 1 2.90515e-07 Iterations, force evaluations = 513 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7434 | 2.7434 | 2.7434 | 0.0 | 86.91 Neigh | 0.072023 | 0.072023 | 0.072023 | 0.0 | 2.28 Comm | 0.14978 | 0.14978 | 0.14978 | 0.0 | 4.75 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.03 Other | | 0.1902 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 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 : 1396271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396271 -10.695985 -10.695985 8.5459407 -3.4495241 0.88968601 28.19766 -10.695985 0 1396300 -10.696337 -10.696337 -3.5788105 0.98691236 -10.526934 -1.1964101 -10.696337 0 1396400 -10.696361 -10.696361 -0.0037654495 0.027011062 0.024758573 -0.063065983 -10.696361 0 1396500 -10.696362 -10.696362 -0.030544852 -0.13082667 0.0046386137 0.0345535 -10.696362 0 1396600 -10.696362 -10.696362 0.0045075161 0.0036982944 0.0008077094 0.0090165445 -10.696362 0 1396694 -10.696362 -10.696362 3.4296605e-05 0.00011809138 -4.4923497e-05 2.972193e-05 -10.696362 0 Loop time of 2.59369 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6959849396 -10.6963616658 -10.6963616658 Force two-norm initial, final = 0.0764822 3.72693e-07 Force max component initial, final = 0.0742798 3.11226e-07 Final line search alpha, max atom move = 1 3.11226e-07 Iterations, force evaluations = 423 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1226 | 2.1226 | 2.1226 | 0.0 | 81.84 Neigh | 0.065896 | 0.065896 | 0.065896 | 0.0 | 2.54 Comm | 0.15842 | 0.15842 | 0.15842 | 0.0 | 6.11 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.03 Other | | 0.2459 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1396694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396694 -10.691842 -10.691842 7.1955628 -2.7974184 0.80060668 23.5835 -10.691842 0 1396700 -10.692015 -10.692015 -1.4142558 -0.37694639 -0.88469852 -2.9811224 -10.692015 0 1396800 -10.692098 -10.692098 0.42776777 0.71490855 0.0088111745 0.55958359 -10.692098 0 1396900 -10.692105 -10.692105 -0.083815774 -0.30709744 0.15011256 -0.094462436 -10.692105 0 1397000 -10.692106 -10.692106 -0.1422516 0.12565044 -0.13811138 -0.41429386 -10.692106 0 1397100 -10.692107 -10.692107 -0.018081509 -0.013988797 -0.020175732 -0.020079999 -10.692107 0 1397200 -10.692107 -10.692107 0.0053703849 0.0056183671 0.009259656 0.0012331315 -10.692107 0 1397300 -10.692107 -10.692107 -6.5912372e-05 -0.00010608053 -0.00010309682 1.1440233e-05 -10.692107 0 1397400 -10.692107 -10.692107 -5.5073493e-07 5.8739602e-07 -1.4557171e-06 -7.8388372e-07 -10.692107 0 1397440 -10.692107 -10.692107 2.5054176e-05 2.1726024e-05 1.989849e-05 3.3538015e-05 -10.692107 0 Loop time of 4.47812 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6918422626 -10.6921073008 -10.6921073008 Force two-norm initial, final = 0.0639206 1.18863e-07 Force max component initial, final = 0.0621494 8.83826e-08 Final line search alpha, max atom move = 1 8.83826e-08 Iterations, force evaluations = 746 1487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7459 | 3.7459 | 3.7459 | 0.0 | 83.65 Neigh | 0.0065117 | 0.0065117 | 0.0065117 | 0.0 | 0.15 Comm | 0.19027 | 0.19027 | 0.19027 | 0.0 | 4.25 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.001554 | 0.001554 | 0.001554 | 0.0 | 0.03 Other | | 0.5336 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397440 -10.688654 -10.688654 5.6904494 -2.0970362 0.73707102 18.431314 -10.688654 0 1397500 -10.688813 -10.688813 -0.083846126 0.32698313 -0.41748863 -0.16103288 -10.688813 0 1397600 -10.688816 -10.688816 0.24917077 0.10041667 0.35135449 0.29574116 -10.688816 0 1397700 -10.688817 -10.688817 0.019928514 0.27785194 -0.039695473 -0.17837092 -10.688817 0 1397800 -10.688818 -10.688818 -0.033855544 0.061691335 0.26179105 -0.42504902 -10.688818 0 1397900 -10.688818 -10.688818 0.010007152 0.0075729365 0.021518356 0.00093016193 -10.688818 0 1398000 -10.688818 -10.688818 0.0064816428 -0.00088148736 0.0065721435 0.013754272 -10.688818 0 1398100 -10.688818 -10.688818 -0.0056595994 -0.016497593 -0.0040257137 0.0035445091 -10.688818 0 1398200 -10.688818 -10.688818 0.0044355881 0.0050522048 0.0042915774 0.0039629822 -10.688818 0 1398300 -10.688818 -10.688818 -2.216433e-05 -2.3497249e-05 4.100458e-07 -4.3405788e-05 -10.688818 0 1398400 -10.688818 -10.688818 1.9039707e-06 1.1223743e-06 1.3478566e-06 3.2416811e-06 -10.688818 0 1398500 -10.688818 -10.688818 3.12523e-09 -3.0638223e-08 2.9212613e-08 1.08013e-08 -10.688818 0 1398537 -10.688818 -10.688818 -1.3504359e-08 7.3544049e-09 -2.3974985e-08 -2.3892497e-08 -10.688818 0 Loop time of 6.60312 on 1 procs for 1097 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6886544012 -10.6888179868 -10.6888179868 Force two-norm initial, final = 0.0499483 9.23255e-11 Force max component initial, final = 0.0485888 6.32186e-11 Final line search alpha, max atom move = 1 6.32186e-11 Iterations, force evaluations = 1097 2189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6804 | 5.6804 | 5.6804 | 0.0 | 86.03 Neigh | 0.0064852 | 0.0064852 | 0.0064852 | 0.0 | 0.10 Comm | 0.3089 | 0.3089 | 0.3089 | 0.0 | 4.68 Output | 0.020787 | 0.020787 | 0.020787 | 0.0 | 0.31 Modify | 0.0021117 | 0.0021117 | 0.0021117 | 0.0 | 0.03 Other | | 0.5845 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 1398537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398537 -10.686369 -10.686369 4.0184444 -1.6601329 0.46692999 13.248536 -10.686369 0 1398600 -10.686449 -10.686449 -0.28031616 -0.21007174 0.13840703 -0.76928378 -10.686449 0 1398700 -10.686453 -10.686453 0.05722393 0.0037099116 0.24393322 -0.075971339 -10.686453 0 1398800 -10.686454 -10.686454 -0.25366575 -0.059974102 -0.40835012 -0.29267301 -10.686454 0 1398900 -10.686455 -10.686455 -0.031554417 -0.053480374 -0.014941236 -0.02624164 -10.686455 0 1399000 -10.686455 -10.686455 -0.0029968327 -0.002877106 -0.0075642672 0.0014508751 -10.686455 0 1399100 -10.686455 -10.686455 -0.0003419538 0.00070500164 -0.0013828507 -0.00034801233 -10.686455 0 1399198 -10.686455 -10.686455 -2.226826e-05 6.9029391e-05 -9.0901443e-05 -4.4932727e-05 -10.686455 0 Loop time of 3.96255 on 1 procs for 661 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6863689632 -10.6864550938 -10.6864550938 Force two-norm initial, final = 0.0359493 3.41286e-07 Force max component initial, final = 0.0349357 2.39745e-07 Final line search alpha, max atom move = 1 2.39745e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2328 | 3.2328 | 3.2328 | 0.0 | 81.58 Neigh | 0.024738 | 0.024738 | 0.024738 | 0.0 | 0.62 Comm | 0.15434 | 0.15434 | 0.15434 | 0.0 | 3.89 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0012844 | 0.0012844 | 0.0012844 | 0.0 | 0.03 Other | | 0.5492 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399198 -10.684954 -10.684954 2.2862778 -1.4632514 0.20908944 8.1129955 -10.684954 0 1399200 -10.684956 -10.684956 0.21409147 0.71561593 0.65234476 -0.72568627 -10.684956 0 1399300 -10.684986 -10.684986 -0.56621242 -0.55018056 -0.57329115 -0.57516555 -10.684986 0 1399400 -10.684987 -10.684987 -0.052236322 -0.13288486 -0.12285256 0.099028459 -10.684987 0 1399500 -10.684987 -10.684987 0.043331915 0.00042493343 0.0084335026 0.12113731 -10.684987 0 1399600 -10.684987 -10.684987 0.024790751 0.022431166 0.053554248 -0.0016131601 -10.684987 0 1399700 -10.684987 -10.684987 -0.00035714636 0.015140561 -0.011172718 -0.0050392828 -10.684987 0 1399800 -10.684987 -10.684987 -0.0078395741 -0.016420521 -0.0067146172 -0.00038358437 -10.684987 0 1399900 -10.684987 -10.684987 0.0010046621 0.0017530685 0.00050480983 0.00075610796 -10.684987 0 1400000 -10.684987 -10.684987 0.001292437 0.0014918493 0.001693516 0.00069194589 -10.684987 0 1400100 -10.684987 -10.684987 8.4433585e-05 7.0288877e-05 6.3530573e-05 0.0001194813 -10.684987 0 1400200 -10.684987 -10.684987 1.1980252e-07 -7.7515644e-08 -6.1800505e-08 4.9872372e-07 -10.684987 0 1400211 -10.684987 -10.684987 1.1003184e-06 -6.4606768e-07 -1.1810274e-06 5.1280502e-06 -10.684987 0 Loop time of 6.07628 on 1 procs for 1013 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6849540795 -10.6849874165 -10.6849874165 Force two-norm initial, final = 0.0221904 1.4012e-08 Force max component initial, final = 0.0213979 1.35251e-08 Final line search alpha, max atom move = 1 1.35251e-08 Iterations, force evaluations = 1013 2023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2618 | 5.2618 | 5.2618 | 0.0 | 86.60 Neigh | 0.024768 | 0.024768 | 0.024768 | 0.0 | 0.41 Comm | 0.1549 | 0.1549 | 0.1549 | 0.0 | 2.55 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.01 Modify | 0.0019524 | 0.0019524 | 0.0019524 | 0.0 | 0.03 Other | | 0.6325 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400211 -10.684389 -10.684389 0.99978469 -0.44349342 0.12977359 3.3130739 -10.684389 0 1400300 -10.684395 -10.684395 0.016493982 0.067787913 -0.033402564 0.015096598 -10.684395 0 1400400 -10.684395 -10.684395 0.0070618197 0.0042686204 0.010341928 0.0065749105 -10.684395 0 1400500 -10.684395 -10.684395 0.0042126384 0.0063685789 -0.00030765707 0.0065769933 -10.684395 0 1400568 -10.684395 -10.684395 -0.0001539242 -0.00014962983 -0.00016695184 -0.00014519093 -10.684395 0 Loop time of 2.13969 on 1 procs for 357 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6843886755 -10.6843954188 -10.6843954188 Force two-norm initial, final = 0.00902789 7.12374e-07 Force max component initial, final = 0.00873921 4.40407e-07 Final line search alpha, max atom move = 1 4.40407e-07 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9276 | 1.9276 | 1.9276 | 0.0 | 90.09 Neigh | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.05 Comm | 0.05342 | 0.05342 | 0.05342 | 0.0 | 2.50 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.016981 | 0.016981 | 0.016981 | 0.0 | 0.79 Other | | 0.1405 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400568 -10.684668 -10.684668 -0.45552275 0.17833837 -0.040346576 -1.50456 -10.684668 0 1400600 -10.68467 -10.68467 -0.0031743728 -0.02303958 0.028848394 -0.015331932 -10.68467 0 1400700 -10.68467 -10.68467 -0.001570143 -0.008617143 -0.0028754662 0.0067821802 -10.68467 0 1400800 -10.68467 -10.68467 0.0011150341 0.0025977748 0.0011528241 -0.00040549655 -10.68467 0 1400900 -10.68467 -10.68467 -5.8069706e-05 -7.4598727e-05 -6.303416e-05 -3.6576231e-05 -10.68467 0 1400938 -10.68467 -10.68467 -4.3476015e-05 -4.7923025e-05 -4.0445196e-05 -4.2059824e-05 -10.68467 0 Loop time of 2.18135 on 1 procs for 370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.684667877 -10.6846699395 -10.6846699395 Force two-norm initial, final = 0.00413774 1.99536e-07 Force max component initial, final = 0.00396896 1.26415e-07 Final line search alpha, max atom move = 1 1.26415e-07 Iterations, force evaluations = 370 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.831 | 1.831 | 1.831 | 0.0 | 83.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073879 | 0.073879 | 0.073879 | 0.0 | 3.39 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.03 Other | | 0.2757 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400938 -10.685797 -10.685797 -1.5809974 1.0146677 0.0075640375 -5.7652241 -10.685797 0 1401000 -10.685815 -10.685815 -0.11981886 0.15461629 -0.55248705 0.038414174 -10.685815 0 1401100 -10.685816 -10.685816 0.015479692 0.049531917 -0.0099681212 0.0068752814 -10.685816 0 1401200 -10.685816 -10.685816 0.00072179139 -0.0024918918 0.00057651657 0.0040807494 -10.685816 0 1401300 -10.685816 -10.685816 6.4942567e-05 -6.9205354e-07 0.00018766304 7.8567177e-06 -10.685816 0 1401361 -10.685816 -10.685816 -6.5201466e-05 -0.00017665985 8.3961908e-05 -0.00010290646 -10.685816 0 Loop time of 2.52429 on 1 procs for 423 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6857965439 -10.6858158108 -10.6858158108 Force two-norm initial, final = 0.0157877 6.81555e-07 Force max component initial, final = 0.015208 4.65963e-07 Final line search alpha, max atom move = 1 4.65963e-07 Iterations, force evaluations = 423 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9869 | 1.9869 | 1.9869 | 0.0 | 78.71 Neigh | 0.018496 | 0.018496 | 0.018496 | 0.0 | 0.73 Comm | 0.12918 | 0.12918 | 0.12918 | 0.0 | 5.12 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.03 Other | | 0.3887 | | | 15.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401361 -10.687791 -10.687791 -3.1892778 1.4965211 -0.32120923 -10.743145 -10.687791 0 1401400 -10.687849 -10.687849 -0.2181185 -0.091699807 -0.16359147 -0.39906422 -10.687849 0 1401500 -10.687852 -10.687852 -0.15018764 -0.1508071 -0.11571262 -0.18404319 -10.687852 0 1401600 -10.687852 -10.687852 -0.024016335 -0.062891549 -0.01001049 0.00085303375 -10.687852 0 1401700 -10.687852 -10.687852 -0.0048165482 -0.029260627 0.0041712662 0.010639716 -10.687852 0 1401800 -10.687852 -10.687852 -0.00069869989 -0.00028368291 -0.00101958 -0.00079283674 -10.687852 0 1401856 -10.687852 -10.687852 6.4358516e-06 3.8256708e-05 -0.00014427769 0.00012532854 -10.687852 0 Loop time of 2.98531 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6877905129 -10.6878517577 -10.6878517577 Force two-norm initial, final = 0.0291966 5.22168e-07 Force max component initial, final = 0.0283367 3.80498e-07 Final line search alpha, max atom move = 1 3.80498e-07 Iterations, force evaluations = 495 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2709 | 2.2709 | 2.2709 | 0.0 | 76.07 Neigh | 0.025855 | 0.025855 | 0.025855 | 0.0 | 0.87 Comm | 0.13613 | 0.13613 | 0.13613 | 0.0 | 4.56 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.03 Other | | 0.5513 | | | 18.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401856 -10.690672 -10.690672 -4.9683044 1.5082156 -0.68717614 -15.725953 -10.690672 0 1401900 -10.690793 -10.690793 -0.15742453 -0.21760644 -0.27131151 0.016644353 -10.690793 0 1402000 -10.690801 -10.690801 0.071054828 0.055752516 0.079774432 0.077637536 -10.690801 0 1402100 -10.690802 -10.690802 -0.020692422 -0.04076912 0.06593829 -0.087246436 -10.690802 0 1402200 -10.690802 -10.690802 -0.0019251806 -0.0055129451 -0.028123266 0.027860669 -10.690802 0 1402300 -10.690802 -10.690802 -0.0028471517 -0.0016257597 -0.0028785047 -0.0040371908 -10.690802 0 1402343 -10.690802 -10.690802 0.00029359511 0.00052704111 0.00035863518 -4.890955e-06 -10.690802 0 Loop time of 2.93149 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 = -10.6906716977 -10.690801674 -10.690801674 Force two-norm initial, final = 0.0425172 1.94355e-06 Force max component initial, final = 0.0414726 1.38953e-06 Final line search alpha, max atom move = 1 1.38953e-06 Iterations, force evaluations = 487 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.477 | 2.477 | 2.477 | 0.0 | 84.50 Neigh | 0.049319 | 0.049319 | 0.049319 | 0.0 | 1.68 Comm | 0.078882 | 0.078882 | 0.078882 | 0.0 | 2.69 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.03 Other | | 0.3251 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402343 -10.694493 -10.694493 -6.2380218 2.1093811 -0.75178621 -20.07166 -10.694493 0 1402400 -10.694702 -10.694702 -0.10233367 -0.063786171 -0.10939666 -0.13381817 -10.694702 0 1402500 -10.694706 -10.694706 -0.047524212 -0.10366835 -0.085402121 0.046497835 -10.694706 0 1402600 -10.694706 -10.694706 0.015988578 0.011476533 0.01358878 0.02290042 -10.694706 0 1402700 -10.694706 -10.694706 5.2946436e-05 -0.00010479734 0.00043445701 -0.00017082036 -10.694706 0 1402800 -10.694706 -10.694706 0.00070414016 0.00094135468 0.0011258142 4.5251585e-05 -10.694706 0 1402900 -10.694706 -10.694706 -2.7566045e-05 1.6877654e-05 0.00046269421 -0.00056227 -10.694706 0 1403000 -10.694706 -10.694706 -1.4372171e-05 -1.8430523e-05 3.3997807e-07 -2.5025968e-05 -10.694706 0 1403049 -10.694706 -10.694706 -1.8577293e-09 4.3160971e-08 -5.0857148e-08 2.1229892e-09 -10.694706 0 Loop time of 4.25195 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6944927052 -10.6947059394 -10.6947059394 Force two-norm initial, final = 0.0543007 1.37903e-08 Force max component initial, final = 0.0529192 2.58144e-09 Final line search alpha, max atom move = 0.5 1.29072e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2766 | 3.2766 | 3.2766 | 0.0 | 77.06 Neigh | 0.071746 | 0.071746 | 0.071746 | 0.0 | 1.69 Comm | 0.30736 | 0.30736 | 0.30736 | 0.0 | 7.23 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0013587 | 0.0013587 | 0.0013587 | 0.0 | 0.03 Other | | 0.5946 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403049 -10.699249 -10.699249 -7.3262092 2.620022 -0.76397523 -23.834674 -10.699249 0 1403100 -10.699553 -10.699553 0.12450156 -0.83709915 -1.9175644 3.1281682 -10.699553 0 1403200 -10.699562 -10.699562 -0.014237918 -0.059485386 0.059981284 -0.043209651 -10.699562 0 1403300 -10.699562 -10.699562 0.23004724 0.18124257 0.28477479 0.22412436 -10.699562 0 1403400 -10.699562 -10.699562 0.0075093246 0.0068095077 0.01289333 0.0028251366 -10.699562 0 1403500 -10.699563 -10.699563 -0.0088084812 -0.04102847 -0.032429551 0.047032577 -10.699563 0 1403600 -10.699563 -10.699563 -0.00068522765 0.0049787699 -0.01176984 0.004735387 -10.699563 0 1403700 -10.699563 -10.699563 -1.962821e-05 0.00023258078 -9.9334963e-05 -0.00019213045 -10.699563 0 1403761 -10.699563 -10.699563 9.2972531e-06 -4.8795927e-05 1.764137e-05 5.9046317e-05 -10.699563 0 Loop time of 4.33146 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6992487423 -10.6995625368 -10.6995625368 Force two-norm initial, final = 0.0645349 2.97434e-07 Force max component initial, final = 0.0628201 1.55627e-07 Final line search alpha, max atom move = 0.5 7.78133e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7669 | 3.7669 | 3.7669 | 0.0 | 86.97 Neigh | 0.035116 | 0.035116 | 0.035116 | 0.0 | 0.81 Comm | 0.14082 | 0.14082 | 0.14082 | 0.0 | 3.25 Output | 0.020557 | 0.020557 | 0.020557 | 0.0 | 0.47 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.03 Other | | 0.3667 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1403761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403761 -10.704929 -10.704929 -8.6139341 2.9540023 -0.86917524 -27.926629 -10.704929 0 1403800 -10.705322 -10.705322 0.40030943 1.5224354 -0.66185569 0.34034856 -10.705322 0 1403900 -10.705342 -10.705342 0.84482604 -0.25712836 0.023222945 2.7683835 -10.705342 0 1404000 -10.705355 -10.705355 -0.26819645 -0.36622762 -0.24800296 -0.19035877 -10.705355 0 1404100 -10.705356 -10.705356 -0.023444257 -0.039693653 -0.021260399 -0.0093787186 -10.705356 0 1404200 -10.705356 -10.705356 0.003055099 0.0015689339 0.0034639374 0.0041324257 -10.705356 0 1404300 -10.705356 -10.705356 0.0045175812 0.0084345889 0.0085927458 -0.003474591 -10.705356 0 1404400 -10.705356 -10.705356 0.0016506911 0.0029077619 -0.00011262599 0.0021569374 -10.705356 0 1404500 -10.705356 -10.705356 -0.00088784694 -0.00090164389 -0.00056463856 -0.0011972584 -10.705356 0 1404600 -10.705356 -10.705356 5.2203966e-06 -0.00018407797 3.3798842e-05 0.00016594032 -10.705356 0 1404700 -10.705356 -10.705356 3.8782166e-05 2.588366e-05 7.3938088e-05 1.6524749e-05 -10.705356 0 1404756 -10.705356 -10.705356 0.00012556016 5.2738265e-05 0.00014781202 0.00017613019 -10.705356 0 Loop time of 5.96313 on 1 procs for 995 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7049292775 -10.705355698 -10.705355698 Force two-norm initial, final = 0.0755493 6.27011e-07 Force max component initial, final = 0.0735766 4.64048e-07 Final line search alpha, max atom move = 1 4.64048e-07 Iterations, force evaluations = 995 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2577 | 5.2577 | 5.2577 | 0.0 | 88.17 Neigh | 0.0084109 | 0.0084109 | 0.0084109 | 0.0 | 0.14 Comm | 0.14181 | 0.14181 | 0.14181 | 0.0 | 2.38 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.01 Modify | 0.022351 | 0.022351 | 0.022351 | 0.0 | 0.37 Other | | 0.5326 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 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 : 1404756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404756 -10.711488 -10.711488 -9.2421122 3.4898957 -0.62925191 -30.58698 -10.711488 0 1404800 -10.711999 -10.711999 -0.32744462 -0.071055158 -0.67226765 -0.23901106 -10.711999 0 1404900 -10.712014 -10.712014 0.015863158 0.21503398 -0.10456433 -0.062880173 -10.712014 0 1405000 -10.712014 -10.712014 -0.00059543992 0.00028927648 -0.0011936189 -0.00088197739 -10.712014 0 1405085 -10.712014 -10.712014 -0.00011858321 -0.0002277468 -0.00039241377 0.00026441095 -10.712014 0 Loop time of 2.02977 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 = -10.7114879823 -10.7120138811 -10.7120138811 Force two-norm initial, final = 0.082834 1.83473e-06 Force max component initial, final = 0.0805504 1.03301e-06 Final line search alpha, max atom move = 1 1.03301e-06 Iterations, force evaluations = 329 657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6603 | 1.6603 | 1.6603 | 0.0 | 81.80 Neigh | 0.047175 | 0.047175 | 0.047175 | 0.0 | 2.32 Comm | 0.07392 | 0.07392 | 0.07392 | 0.0 | 3.64 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.03 Other | | 0.2477 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 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 : 1405085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405085 -10.718736 -10.718736 -10.259946 2.6890564 -0.64448193 -32.824413 -10.718736 0 1405100 -10.719233 -10.719233 5.6707425 5.8105036 4.8772956 6.3244282 -10.719233 0 1405200 -10.719348 -10.719348 -0.097074986 -0.21817633 0.34052914 -0.41357777 -10.719348 0 1405300 -10.719349 -10.719349 -0.060099197 0.072569378 -0.19777425 -0.055092717 -10.719349 0 1405400 -10.719349 -10.719349 -0.076502104 -0.21530724 0.041376272 -0.055575342 -10.719349 0 1405500 -10.71935 -10.71935 -0.0035464754 -0.013541751 0.0018118003 0.0010905248 -10.71935 0 1405600 -10.71935 -10.71935 -0.0031327323 -0.0096028685 0.010231 -0.010026328 -10.71935 0 1405700 -10.71935 -10.71935 -0.00020622355 0.00093853719 -0.00047765853 -0.0010795493 -10.71935 0 1405790 -10.71935 -10.71935 1.3695304e-05 9.6783076e-05 1.1739081e-05 -6.7436245e-05 -10.71935 0 Loop time of 4.26892 on 1 procs for 705 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7187359799 -10.7193498397 -10.7193498397 Force two-norm initial, final = 0.0886335 3.61403e-07 Force max component initial, final = 0.0864027 2.54602e-07 Final line search alpha, max atom move = 0.5 1.27301e-07 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6431 | 3.6431 | 3.6431 | 0.0 | 85.34 Neigh | 0.11342 | 0.11342 | 0.11342 | 0.0 | 2.66 Comm | 0.16524 | 0.16524 | 0.16524 | 0.0 | 3.87 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.03 Other | | 0.3456 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405790 -10.726365 -10.726365 -10.493269 2.1690446 -0.28615506 -33.362697 -10.726365 0 1405800 -10.726824 -10.726824 -20.355787 -26.492865 -17.276141 -17.298354 -10.726824 0 1405900 -10.727003 -10.727003 0.13239531 0.19418624 -0.086534871 0.28953456 -10.727003 0 1406000 -10.727007 -10.727007 -0.058428116 -0.15285897 0.06649185 -0.088917233 -10.727007 0 1406100 -10.727007 -10.727007 0.021024744 0.01226473 0.078306307 -0.027496806 -10.727007 0 1406200 -10.727007 -10.727007 0.026170249 -0.0094555825 0.066044694 0.021921637 -10.727007 0 1406300 -10.727007 -10.727007 0.0055586087 0.00069941333 0.0066772909 0.0092991218 -10.727007 0 1406400 -10.727007 -10.727007 0.00042148885 0.00085049044 3.3241362e-06 0.00041065196 -10.727007 0 1406500 -10.727007 -10.727007 1.2560456e-05 4.0285751e-05 -3.2067359e-05 2.9462977e-05 -10.727007 0 1406525 -10.727007 -10.727007 3.2537579e-06 6.1998423e-08 8.9470689e-07 8.8045685e-06 -10.727007 0 Loop time of 4.5462 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.726364669 -10.7270068547 -10.7270068547 Force two-norm initial, final = 0.0899785 2.80725e-08 Force max component initial, final = 0.0877765 2.31663e-08 Final line search alpha, max atom move = 1 2.31663e-08 Iterations, force evaluations = 735 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.815 | 3.815 | 3.815 | 0.0 | 83.92 Neigh | 0.12799 | 0.12799 | 0.12799 | 0.0 | 2.82 Comm | 0.10181 | 0.10181 | 0.10181 | 0.0 | 2.24 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0014639 | 0.0014639 | 0.0014639 | 0.0 | 0.03 Other | | 0.4997 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1406525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406525 -10.733867 -10.733867 -10.06626 1.2238265 0.31863449 -31.74124 -10.733867 0 1406600 -10.734441 -10.734441 0.35783141 0.79970868 1.0902912 -0.81650563 -10.734441 0 1406700 -10.734453 -10.734453 0.069119472 -0.1712107 0.17191546 0.20665366 -10.734453 0 1406800 -10.734454 -10.734454 0.0014564551 0.001311854 0.00087368094 0.0021838303 -10.734454 0 1406850 -10.734454 -10.734454 -0.00023224729 -0.00022149848 -0.00019180291 -0.00028344048 -10.734454 0 Loop time of 2.05115 on 1 procs for 325 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.733866715 -10.7344536054 -10.7344536054 Force two-norm initial, final = 0.0855084 1.39847e-06 Force max component initial, final = 0.0834696 7.4543e-07 Final line search alpha, max atom move = 1 7.4543e-07 Iterations, force evaluations = 325 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7669 | 1.7669 | 1.7669 | 0.0 | 86.14 Neigh | 0.096184 | 0.096184 | 0.096184 | 0.0 | 4.69 Comm | 0.033721 | 0.033721 | 0.033721 | 0.0 | 1.64 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.0169 | 0.0169 | 0.0169 | 0.0 | 0.82 Other | | 0.1373 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406850 -10.740508 -10.740508 -8.7432268 -0.18072983 1.2351231 -27.284074 -10.740508 0 1406900 -10.74092 -10.74092 0.20686727 -0.052742943 0.42357364 0.24977112 -10.74092 0 1407000 -10.740936 -10.740936 -0.033291681 0.19673727 -0.54523435 0.24862204 -10.740936 0 1407100 -10.740938 -10.740938 0.20033876 0.46576964 -0.0042665402 0.13951316 -10.740938 0 1407200 -10.740939 -10.740939 0.0051388555 -0.034361664 0.18734025 -0.13756202 -10.740939 0 1407300 -10.74094 -10.74094 0.0069086296 0.033224274 0.012925086 -0.025423472 -10.74094 0 1407400 -10.74094 -10.74094 -0.015966586 -0.016793357 -0.023295626 -0.007810776 -10.74094 0 1407500 -10.74094 -10.74094 -0.00081844908 -0.022155954 0.020359874 -0.00065926708 -10.74094 0 1407600 -10.74094 -10.74094 -0.00029724114 -6.9898224e-05 -0.0002170509 -0.00060477429 -10.74094 0 1407700 -10.74094 -10.74094 -2.5818463e-05 -1.0092175e-06 -3.9674664e-06 -7.2478706e-05 -10.74094 0 1407723 -10.74094 -10.74094 9.5254982e-06 2.3185737e-05 1.8385885e-05 -1.2995127e-05 -10.74094 0 Loop time of 5.3007 on 1 procs for 873 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7405076671 -10.740940132 -10.740940132 Force two-norm initial, final = 0.0735371 1.12981e-07 Force max component initial, final = 0.0717166 6.09154e-08 Final line search alpha, max atom move = 1 6.09154e-08 Iterations, force evaluations = 873 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6245 | 4.6245 | 4.6245 | 0.0 | 87.24 Neigh | 0.11863 | 0.11863 | 0.11863 | 0.0 | 2.24 Comm | 0.21198 | 0.21198 | 0.21198 | 0.0 | 4.00 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0017853 | 0.0017853 | 0.0017853 | 0.0 | 0.03 Other | | 0.3435 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1407723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407723 -10.745409 -10.745409 -6.3963446 -1.9649311 2.4621 -19.686203 -10.745409 0 1407800 -10.745632 -10.745632 -0.40922769 0.068264383 -1.1881185 -0.10782895 -10.745632 0 1407900 -10.745635 -10.745635 0.033391832 0.26613983 -0.028963381 -0.13700095 -10.745635 0 1408000 -10.745635 -10.745635 0.1049485 0.24426698 0.073324788 -0.0027462777 -10.745635 0 1408100 -10.745635 -10.745635 -0.00052939424 0.0029395984 -0.012058985 0.0075312039 -10.745635 0 1408200 -10.745635 -10.745635 -0.012637142 0.025585861 -0.028062357 -0.035434929 -10.745635 0 1408300 -10.745635 -10.745635 0.00053486709 0.0010404793 -0.00078237697 0.001346499 -10.745635 0 1408400 -10.745635 -10.745635 -9.6712652e-06 -4.3848726e-06 -1.3381034e-05 -1.1247889e-05 -10.745635 0 1408429 -10.745635 -10.745635 -1.5013643e-09 -2.6243611e-07 1.0888219e-07 1.4904983e-07 -10.745635 0 Loop time of 4.24715 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7454091031 -10.7456352364 -10.7456352364 Force two-norm initial, final = 0.0536768 2.86445e-08 Force max component initial, final = 0.0517268 6.02437e-09 Final line search alpha, max atom move = 0.5 3.01219e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7615 | 3.7615 | 3.7615 | 0.0 | 88.57 Neigh | 0.051388 | 0.051388 | 0.051388 | 0.0 | 1.21 Comm | 0.087064 | 0.087064 | 0.087064 | 0.0 | 2.05 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.03 Other | | 0.3456 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1408429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408429 -10.747848 -10.747848 -3.2016328 -3.8924364 3.8483487 -9.5608107 -10.747848 0 1408500 -10.747905 -10.747905 0.22924324 0.36576485 0.60132138 -0.27935651 -10.747905 0 1408600 -10.747906 -10.747906 -0.011027741 -0.0039948251 -0.050598977 0.021510577 -10.747906 0 1408700 -10.747906 -10.747906 -0.018101754 -0.076632966 0.044073717 -0.021746012 -10.747906 0 1408800 -10.747906 -10.747906 0.0024793233 0.001571861 0.00089328542 0.0049728236 -10.747906 0 1408900 -10.747906 -10.747906 0.0010807057 -0.00051348503 0.002223371 0.0015322311 -10.747906 0 1409000 -10.747906 -10.747906 1.5961039e-05 2.4880877e-05 3.1466702e-05 -8.4644612e-06 -10.747906 0 1409034 -10.747906 -10.747906 3.0356957e-06 4.7254586e-06 4.9564401e-06 -5.7481155e-07 -10.747906 0 Loop time of 3.61321 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7478484087 -10.7479061708 -10.7479061708 Force two-norm initial, final = 0.0295536 1.86838e-08 Force max component initial, final = 0.0251154 1.30174e-08 Final line search alpha, max atom move = 1 1.30174e-08 Iterations, force evaluations = 605 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8529 | 2.8529 | 2.8529 | 0.0 | 78.96 Neigh | 0.0031679 | 0.0031679 | 0.0031679 | 0.0 | 0.09 Comm | 0.18075 | 0.18075 | 0.18075 | 0.0 | 5.00 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.021634 | 0.021634 | 0.021634 | 0.0 | 0.60 Other | | 0.5545 | | | 15.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 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 : 1409034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409034 -10.747564 -10.747564 0.35437 -5.6130887 5.1326457 1.543553 -10.747564 0 1409100 -10.747572 -10.747572 0.014859113 -0.00060607499 0.0042144948 0.040968918 -10.747572 0 1409200 -10.747572 -10.747572 0.10792759 0.083699981 0.10878291 0.13129988 -10.747572 0 1409300 -10.747572 -10.747572 0.0085176919 0.0054647558 0.0060181306 0.014070189 -10.747572 0 1409400 -10.747572 -10.747572 0.0033316056 -0.00073854944 0.007179484 0.0035538823 -10.747572 0 1409500 -10.747572 -10.747572 -2.3879277e-05 -0.00072456551 -0.00054785764 0.0012007853 -10.747572 0 1409600 -10.747572 -10.747572 -0.00018126424 -0.00058656552 -0.00047202582 0.00051479862 -10.747572 0 1409700 -10.747572 -10.747572 -4.5897401e-05 -6.2978321e-05 -0.00011669954 4.1985659e-05 -10.747572 0 1409733 -10.747572 -10.747572 1.9777926e-05 9.1162245e-05 3.4364029e-05 -6.6192495e-05 -10.747572 0 Loop time of 4.17323 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7475635013 -10.7475719197 -10.7475719197 Force two-norm initial, final = 0.0204879 3.12685e-07 Force max component initial, final = 0.0147433 2.39485e-07 Final line search alpha, max atom move = 1 2.39485e-07 Iterations, force evaluations = 699 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6045 | 3.6045 | 3.6045 | 0.0 | 86.37 Neigh | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.03 Comm | 0.10648 | 0.10648 | 0.10648 | 0.0 | 2.55 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 0.03 Other | | 0.4595 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409733 -10.744903 -10.744903 3.6007356 -6.8017281 6.0327381 11.571197 -10.744903 0 1409800 -10.744976 -10.744976 -0.033517879 -0.26292025 0.073446687 0.088919923 -10.744976 0 1409900 -10.744978 -10.744978 0.020015509 -0.0038387046 -0.056057278 0.11994251 -10.744978 0 1410000 -10.744979 -10.744979 -0.10899147 -0.13966043 -0.006434479 -0.18087951 -10.744979 0 1410100 -10.744979 -10.744979 -0.12253522 0.071986859 0.12467504 -0.56426755 -10.744979 0 1410200 -10.744979 -10.744979 -0.0052575452 -0.0056974305 -0.0070039497 -0.0030712554 -10.744979 0 1410300 -10.744979 -10.744979 -0.014023954 -0.014000182 -0.010914613 -0.017157067 -10.744979 0 1410400 -10.744979 -10.744979 -0.00030967139 -5.8584899e-05 -0.00013707397 -0.00073335532 -10.744979 0 1410500 -10.744979 -10.744979 0.00011536903 1.2776046e-05 0.0001396436 0.00019368744 -10.744979 0 1410600 -10.744979 -10.744979 1.1837118e-06 1.427551e-05 4.0479011e-06 -1.4772276e-05 -10.744979 0 1410700 -10.744979 -10.744979 -5.9695207e-07 -6.5134092e-07 -1.8719697e-07 -9.5231831e-07 -10.744979 0 1410800 -10.744979 -10.744979 4.5292206e-09 1.242999e-08 -8.9805699e-09 1.0138242e-08 -10.744979 0 1410829 -10.744979 -10.744979 -5.9847023e-09 7.8035621e-09 -2.2703502e-08 -3.0541671e-09 -10.744979 0 Loop time of 6.54058 on 1 procs for 1096 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7449027804 -10.7449793942 -10.7449793942 Force two-norm initial, final = 0.0392846 8.63675e-11 Force max component initial, final = 0.0303933 5.96329e-11 Final line search alpha, max atom move = 1 5.96329e-11 Iterations, force evaluations = 1096 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8233 | 5.8233 | 5.8233 | 0.0 | 89.03 Neigh | 0.018436 | 0.018436 | 0.018436 | 0.0 | 0.28 Comm | 0.19391 | 0.19391 | 0.19391 | 0.0 | 2.96 Output | 0.016682 | 0.016682 | 0.016682 | 0.0 | 0.26 Modify | 0.0021446 | 0.0021446 | 0.0021446 | 0.0 | 0.03 Other | | 0.4861 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 1410829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410829 -10.740653 -10.740653 6.0745044 -7.3932199 6.4619638 19.154769 -10.740653 0 1410900 -10.740832 -10.740832 1.0574385 1.3682114 0.92798878 0.87611515 -10.740832 0 1411000 -10.740839 -10.740839 0.32357581 -0.02833237 0.821332 0.17772779 -10.740839 0 1411100 -10.740841 -10.740841 -0.013716856 0.22136588 -0.11806111 -0.14445533 -10.740841 0 1411200 -10.740842 -10.740842 -0.027569567 -0.022291425 -0.032367827 -0.02804945 -10.740842 0 1411300 -10.740842 -10.740842 -0.003494444 0.0046449519 -0.003714552 -0.011413732 -10.740842 0 1411400 -10.740842 -10.740842 -0.0028365488 -0.0095086436 -0.0028361261 0.0038351233 -10.740842 0 1411500 -10.740842 -10.740842 0.0025547933 0.0021475468 0.001255535 0.0042612983 -10.740842 0 1411600 -10.740842 -10.740842 0.00038143241 0.00033257783 0.00045148758 0.00036023181 -10.740842 0 1411700 -10.740842 -10.740842 2.9906656e-05 2.7656505e-05 -2.3086776e-05 8.5150237e-05 -10.740842 0 1411770 -10.740842 -10.740842 4.3804225e-07 -1.2855123e-05 2.6370587e-05 -1.2201337e-05 -10.740842 0 Loop time of 5.60772 on 1 procs for 941 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.740652807 -10.7408424824 -10.7408424824 Force two-norm initial, final = 0.0576477 8.49582e-08 Force max component initial, final = 0.0503191 6.92805e-08 Final line search alpha, max atom move = 1 6.92805e-08 Iterations, force evaluations = 941 1875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6336 | 4.6336 | 4.6336 | 0.0 | 82.63 Neigh | 0.024738 | 0.024738 | 0.024738 | 0.0 | 0.44 Comm | 0.25821 | 0.25821 | 0.25821 | 0.0 | 4.60 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0018137 | 0.0018137 | 0.0018137 | 0.0 | 0.03 Other | | 0.6891 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 1411770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411770 -10.744772 -10.744772 -5.3571249 -0.48768731 1.3219788 -16.905666 -10.744772 0 1411800 -10.744923 -10.744923 -1.0130253 -2.8260019 -0.46107976 0.24800574 -10.744923 0 1411900 -10.744936 -10.744936 0.010757305 0.10905411 -0.27650414 0.19972194 -10.744936 0 1412000 -10.744937 -10.744937 0.22407937 0.078949162 0.32303807 0.27025087 -10.744937 0 1412100 -10.744938 -10.744938 0.13163137 0.10573071 0.12520086 0.16396253 -10.744938 0 1412200 -10.744938 -10.744938 -0.0089933031 -0.050389221 0.00461867 0.018790641 -10.744938 0 1412300 -10.744938 -10.744938 0.016006739 -0.0052372477 0.014354236 0.038903229 -10.744938 0 1412400 -10.744938 -10.744938 -0.0092222252 -0.013446485 -0.010586142 -0.0036340492 -10.744938 0 1412500 -10.744938 -10.744938 0.0016393113 0.0031595399 0.0016635356 9.4858521e-05 -10.744938 0 1412600 -10.744938 -10.744938 0.0023331007 0.0015947187 0.001779553 0.0036250304 -10.744938 0 1412662 -10.744938 -10.744938 8.3787298e-05 0.00012981333 0.00012587639 -4.3278265e-06 -10.744938 0 Loop time of 5.37172 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7447720126 -10.7449382449 -10.7449382449 Force two-norm initial, final = 0.0457113 5.8953e-07 Force max component initial, final = 0.0444206 3.41014e-07 Final line search alpha, max atom move = 1 3.41014e-07 Iterations, force evaluations = 892 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7627 | 4.7627 | 4.7627 | 0.0 | 88.66 Neigh | 0.049181 | 0.049181 | 0.049181 | 0.0 | 0.92 Comm | 0.12614 | 0.12614 | 0.12614 | 0.0 | 2.35 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.01 Modify | 0.0017524 | 0.0017524 | 0.0017524 | 0.0 | 0.03 Other | | 0.4316 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1412662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412662 -10.740272 -10.740272 6.4102528 -8.3481108 7.2977294 20.28114 -10.740272 0 1412700 -10.740476 -10.740476 0.41394123 1.6574475 -0.46441484 0.048791033 -10.740476 0 1412800 -10.740486 -10.740486 0.055747368 0.1077283 0.014819807 0.044693996 -10.740486 0 1412900 -10.740486 -10.740486 -0.059161685 -0.07277811 -0.044930006 -0.059776938 -10.740486 0 1413000 -10.740486 -10.740486 0.00069184383 -0.00012980232 0.0016935858 0.00051174799 -10.740486 0 1413024 -10.740486 -10.740486 0.0010826983 0.0021848948 9.7283764e-05 0.00096591624 -10.740486 0 Loop time of 2.20595 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7402719912 -10.740486362 -10.740486362 Force two-norm initial, final = 0.0619015 6.39135e-06 Force max component initial, final = 0.0532782 5.74228e-06 Final line search alpha, max atom move = 1 5.74228e-06 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5485 | 1.5485 | 1.5485 | 0.0 | 70.20 Neigh | 0.025721 | 0.025721 | 0.025721 | 0.0 | 1.17 Comm | 0.20454 | 0.20454 | 0.20454 | 0.0 | 9.27 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.021131 | 0.021131 | 0.021131 | 0.0 | 0.96 Other | | 0.4059 | | | 18.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 1413024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413024 -10.73551 -10.73551 6.9673568 -7.3835146 6.5863098 21.699275 -10.73551 0 1413100 -10.735751 -10.735751 0.080785632 0.13959496 -0.092925933 0.19568787 -10.735751 0 1413200 -10.735754 -10.735754 0.040522369 -0.045788222 0.088295307 0.079060023 -10.735754 0 1413300 -10.735754 -10.735754 0.00237472 0.0074369619 -0.013619971 0.013307169 -10.735754 0 1413328 -10.735754 -10.735754 0.00065413944 0.00013254166 -0.0002735093 0.002103386 -10.735754 0 Loop time of 1.88131 on 1 procs for 304 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7355100884 -10.7357538534 -10.7357538534 Force two-norm initial, final = 0.0639841 6.36446e-06 Force max component initial, final = 0.0570169 5.52647e-06 Final line search alpha, max atom move = 1 5.52647e-06 Iterations, force evaluations = 304 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4734 | 1.4734 | 1.4734 | 0.0 | 78.32 Neigh | 0.023764 | 0.023764 | 0.023764 | 0.0 | 1.26 Comm | 0.07255 | 0.07255 | 0.07255 | 0.0 | 3.86 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.03 Other | | 0.311 | | | 16.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 1413328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413328 -10.731052 -10.731052 6.7935034 -6.7598514 5.7481971 21.392165 -10.731052 0 1413400 -10.731272 -10.731272 1.1878633 1.171355 2.2301566 0.16207818 -10.731272 0 1413500 -10.731279 -10.731279 -0.19993612 -0.12709604 -0.5435225 0.070810173 -10.731279 0 1413600 -10.73128 -10.73128 -0.0054257869 0.012402669 -0.024436658 -0.0042433722 -10.73128 0 1413700 -10.73128 -10.73128 0.0007389853 -0.0019018557 0.0025819756 0.001536836 -10.73128 0 1413800 -10.73128 -10.73128 -0.0012548643 8.3674793e-05 -0.0012928236 -0.002555444 -10.73128 0 1413900 -10.73128 -10.73128 -3.1715485e-05 7.8407171e-05 -8.7696647e-05 -8.5856978e-05 -10.73128 0 1414000 -10.73128 -10.73128 -4.8637066e-06 6.8452802e-05 -2.3354403e-05 -5.9689518e-05 -10.73128 0 1414034 -10.73128 -10.73128 -5.8083408e-09 -6.2713377e-07 4.3705725e-08 5.6600302e-07 -10.73128 0 Loop time of 4.23487 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7310521139 -10.7312801526 -10.7312801526 Force two-norm initial, final = 0.0621106 6.19596e-08 Force max component initial, final = 0.0562246 1.3134e-08 Final line search alpha, max atom move = 0.5 6.56702e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7545 | 3.7545 | 3.7545 | 0.0 | 88.66 Neigh | 0.025792 | 0.025792 | 0.025792 | 0.0 | 0.61 Comm | 0.12328 | 0.12328 | 0.12328 | 0.0 | 2.91 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0013816 | 0.0013816 | 0.0013816 | 0.0 | 0.03 Other | | 0.3297 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1414034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414034 -10.727234 -10.727234 5.9415151 -5.1397021 4.4978367 18.466411 -10.727234 0 1414100 -10.727402 -10.727402 0.19866233 0.75145681 0.046646137 -0.20211596 -10.727402 0 1414200 -10.727405 -10.727405 0.085693409 0.15065951 0.067480225 0.03894049 -10.727405 0 1414300 -10.727406 -10.727406 0.018544233 0.042886009 -0.053023173 0.065769864 -10.727406 0 1414400 -10.727406 -10.727406 -0.010380166 -0.0081854613 -0.013043109 -0.0099119288 -10.727406 0 1414500 -10.727406 -10.727406 0.00038451061 0.00077929519 0.0002729415 0.00010129513 -10.727406 0 1414600 -10.727406 -10.727406 -6.41275e-06 -6.3812838e-06 -2.1013224e-05 8.1562582e-06 -10.727406 0 1414619 -10.727406 -10.727406 5.7758857e-07 2.1178523e-06 3.3615104e-06 -3.746597e-06 -10.727406 0 Loop time of 3.57951 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 = -10.7272340878 -10.7274062245 -10.7274062245 Force two-norm initial, final = 0.052862 2.13708e-08 Force max component initial, final = 0.0485479 9.84933e-09 Final line search alpha, max atom move = 1 9.84933e-09 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0995 | 3.0995 | 3.0995 | 0.0 | 86.59 Neigh | 0.057944 | 0.057944 | 0.057944 | 0.0 | 1.62 Comm | 0.078694 | 0.078694 | 0.078694 | 0.0 | 2.20 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.03 Other | | 0.342 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414619 -10.724223 -10.724223 4.6397578 -4.0404587 3.5628005 14.396931 -10.724223 0 1414700 -10.724324 -10.724324 -0.22375483 -0.55326229 -0.063665204 -0.054336996 -10.724324 0 1414800 -10.724327 -10.724327 -0.19807646 -0.43205323 -0.48734424 0.32516809 -10.724327 0 1414900 -10.724329 -10.724329 -0.10052877 -0.25975662 -0.26495485 0.22312515 -10.724329 0 1415000 -10.724331 -10.724331 -0.0048916089 0.046934197 -0.037487202 -0.024121822 -10.724331 0 1415100 -10.724331 -10.724331 -0.0018892335 0.027004165 -0.011307566 -0.021364299 -10.724331 0 1415200 -10.724331 -10.724331 -0.0032720021 -0.0049476206 -0.008390656 0.0035222703 -10.724331 0 1415300 -10.724331 -10.724331 -3.3691649e-05 -3.0514635e-05 0.00039278525 -0.00046334556 -10.724331 0 1415325 -10.724331 -10.724331 9.1905858e-08 -8.7926457e-06 -7.3536232e-06 1.6421986e-05 -10.724331 0 Loop time of 4.28947 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7242229702 -10.724331131 -10.724331131 Force two-norm initial, final = 0.0413028 8.9289e-08 Force max component initial, final = 0.0378582 4.31821e-08 Final line search alpha, max atom move = 0.5 2.1591e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6301 | 3.6301 | 3.6301 | 0.0 | 84.63 Neigh | 0.020595 | 0.020595 | 0.020595 | 0.0 | 0.48 Comm | 0.1847 | 0.1847 | 0.1847 | 0.0 | 4.31 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.021753 | 0.021753 | 0.021753 | 0.0 | 0.51 Other | | 0.4321 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415325 -10.722139 -10.722139 3.405001 -2.5529179 2.4447721 10.323149 -10.722139 0 1415400 -10.722194 -10.722194 -0.076406203 -0.064076449 -0.1042321 -0.060910056 -10.722194 0 1415500 -10.722194 -10.722194 -0.099541571 -0.1809311 -0.13287748 0.015183872 -10.722194 0 1415600 -10.722194 -10.722194 -0.0060894255 -0.016890729 -0.0069724395 0.0055948921 -10.722194 0 1415700 -10.722194 -10.722194 -0.0017719114 -0.002306293 0.0086620682 -0.011671509 -10.722194 0 1415800 -10.722194 -10.722194 0.003798744 0.011320723 0.0071229764 -0.0070474678 -10.722194 0 1415900 -10.722194 -10.722194 0.0040536686 0.0043231884 0.0045649905 0.0032728271 -10.722194 0 1416000 -10.722194 -10.722194 0.00073885804 0.0003818103 0.00044729986 0.0013874639 -10.722194 0 1416100 -10.722194 -10.722194 4.5709638e-05 5.5594786e-06 7.1406218e-06 0.00012442881 -10.722194 0 1416200 -10.722194 -10.722194 -3.7100825e-05 -3.9191387e-05 -1.843566e-05 -5.3675427e-05 -10.722194 0 1416269 -10.722194 -10.722194 4.1741968e-07 3.5986609e-07 -6.1550375e-08 9.5394331e-07 -10.722194 0 Loop time of 5.64641 on 1 procs for 944 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7221390799 -10.7221940643 -10.7221940643 Force two-norm initial, final = 0.0293156 2.96728e-09 Force max component initial, final = 0.0271509 2.50893e-09 Final line search alpha, max atom move = 1 2.50893e-09 Iterations, force evaluations = 944 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9385 | 4.9385 | 4.9385 | 0.0 | 87.46 Neigh | 0.0033081 | 0.0033081 | 0.0033081 | 0.0 | 0.06 Comm | 0.1315 | 0.1315 | 0.1315 | 0.0 | 2.33 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.01 Modify | 0.022241 | 0.022241 | 0.022241 | 0.0 | 0.39 Other | | 0.5505 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416269 -10.721039 -10.721039 1.9613392 -1.1877673 1.2031311 5.8686539 -10.721039 0 1416300 -10.721056 -10.721056 0.069728477 0.10324574 0.027703795 0.078235893 -10.721056 0 1416400 -10.721057 -10.721057 0.092560089 -0.063907383 0.22585272 0.11573493 -10.721057 0 1416500 -10.721057 -10.721057 0.089324462 0.12451404 0.028489774 0.11496958 -10.721057 0 1416600 -10.721057 -10.721057 0.034542966 -0.025822212 0.068978869 0.06047224 -10.721057 0 1416700 -10.721057 -10.721057 0.00092681413 -0.00034737054 0.0021441467 0.00098366627 -10.721057 0 1416800 -10.721057 -10.721057 8.0211247e-05 0.0011401743 -0.0032312846 0.002331744 -10.721057 0 1416900 -10.721057 -10.721057 -2.2162521e-05 9.3206015e-07 4.0191878e-06 -7.143881e-05 -10.721057 0 1416975 -10.721057 -10.721057 6.8835786e-09 4.7717775e-09 9.6522937e-09 6.2266645e-09 -10.721057 0 Loop time of 4.23127 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.721038938 -10.7210571913 -10.7210571913 Force two-norm initial, final = 0.0164132 1.7481e-09 Force max component initial, final = 0.0154373 3.99316e-10 Final line search alpha, max atom move = 0.5 1.99658e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6774 | 3.6774 | 3.6774 | 0.0 | 86.91 Neigh | 0.0031908 | 0.0031908 | 0.0031908 | 0.0 | 0.08 Comm | 0.1431 | 0.1431 | 0.1431 | 0.0 | 3.38 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.017684 | 0.017684 | 0.017684 | 0.0 | 0.42 Other | | 0.3896 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416975 -10.720925 -10.720925 0.20898355 -0.23883322 0.16649412 0.69928973 -10.720925 0 1417000 -10.720926 -10.720926 0.016995376 0.046433346 0.06827073 -0.063717946 -10.720926 0 1417100 -10.720926 -10.720926 0.0011119298 0.0003215873 -6.9489406e-05 0.0030836916 -10.720926 0 1417200 -10.720926 -10.720926 -2.7273467e-05 0.0001023386 1.4230051e-05 -0.00019838905 -10.720926 0 1417286 -10.720926 -10.720926 -4.6791501e-05 -3.4388883e-05 -1.1519716e-05 -9.4465903e-05 -10.720926 0 Loop time of 1.86483 on 1 procs for 311 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7209245505 -10.7209257972 -10.7209257972 Force two-norm initial, final = 0.00218567 2.72106e-07 Force max component initial, final = 0.00183961 2.48509e-07 Final line search alpha, max atom move = 1 2.48509e-07 Iterations, force evaluations = 311 621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5257 | 1.5257 | 1.5257 | 0.0 | 81.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051774 | 0.051774 | 0.051774 | 0.0 | 2.78 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.03 Other | | 0.2866 | | | 15.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417286 -10.721785 -10.721785 -1.3038324 0.9331133 -0.84051706 -4.0040935 -10.721785 0 1417300 -10.721792 -10.721792 0.046175416 0.055089001 0.0064103768 0.077026871 -10.721792 0 1417400 -10.721794 -10.721794 0.059719107 0.21009021 0.00022573566 -0.031158622 -10.721794 0 1417500 -10.721794 -10.721794 -0.022478959 0.0098829094 -0.048086763 -0.029233022 -10.721794 0 1417600 -10.721794 -10.721794 0.0064727107 0.013645869 -0.00076498336 0.0065372468 -10.721794 0 1417700 -10.721794 -10.721794 -0.00047963013 -0.0004762184 -0.0029916688 0.0020289968 -10.721794 0 1417742 -10.721794 -10.721794 -3.7758396e-08 3.0093663e-05 2.5407311e-05 -5.5614249e-05 -10.721794 0 Loop time of 2.7125 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 = -10.721785029 -10.7217940716 -10.7217940716 Force two-norm initial, final = 0.0112839 2.84534e-07 Force max component initial, final = 0.0105336 1.46306e-07 Final line search alpha, max atom move = 1 1.46306e-07 Iterations, force evaluations = 456 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3708 | 2.3708 | 2.3708 | 0.0 | 87.40 Neigh | 0.002203 | 0.002203 | 0.002203 | 0.0 | 0.08 Comm | 0.11816 | 0.11816 | 0.11816 | 0.0 | 4.36 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.03 Other | | 0.2203 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1417742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417742 -10.723608 -10.723608 -2.7509364 2.0811112 -1.8297798 -8.5041407 -10.723608 0 1417800 -10.723645 -10.723645 0.044623813 -0.04382358 0.1680045 0.0096905194 -10.723645 0 1417900 -10.723646 -10.723646 0.039757769 0.12013418 -0.037782141 0.036921265 -10.723646 0 1418000 -10.723646 -10.723646 0.022804084 -0.0032938057 -0.0081901762 0.079896234 -10.723646 0 1418100 -10.723646 -10.723646 -0.0012223554 0.0033923431 0.010904637 -0.017964047 -10.723646 0 1418200 -10.723646 -10.723646 -0.00013644335 0.00023112599 9.7110957e-05 -0.00073756699 -10.723646 0 1418300 -10.723646 -10.723646 8.3365173e-05 8.4185637e-05 0.00010638979 5.9520089e-05 -10.723646 0 1418400 -10.723646 -10.723646 -1.0304379e-08 -4.4350074e-07 -2.3870428e-08 4.3645803e-07 -10.723646 0 1418448 -10.723646 -10.723646 1.0955983e-09 1.8717404e-09 3.4066847e-10 1.074386e-09 -10.723646 0 Loop time of 4.24659 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7236075656 -10.7236463966 -10.7236463966 Force two-norm initial, final = 0.0240208 2.10037e-10 Force max component initial, final = 0.0223706 5.03132e-11 Final line search alpha, max atom move = 0.5 2.51566e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6327 | 3.6327 | 3.6327 | 0.0 | 85.54 Neigh | 0.024678 | 0.024678 | 0.024678 | 0.0 | 0.58 Comm | 0.14796 | 0.14796 | 0.14796 | 0.0 | 3.48 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0013802 | 0.0013802 | 0.0013802 | 0.0 | 0.03 Other | | 0.4396 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1418448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418448 -10.726358 -10.726358 -4.2909807 3.1352797 -3.2641506 -12.744071 -10.726358 0 1418500 -10.726438 -10.726438 -0.0071455478 -0.21711111 0.64363155 -0.44795709 -10.726438 0 1418600 -10.726443 -10.726443 0.25793622 0.58804107 0.10195837 0.083809212 -10.726443 0 1418700 -10.726445 -10.726445 0.052432557 0.010696596 0.21447236 -0.067871281 -10.726445 0 1418800 -10.726445 -10.726445 -0.074601604 -0.047165573 -0.023778715 -0.15286052 -10.726445 0 1418900 -10.726446 -10.726446 0.0083507754 0.0024343654 0.0090128894 0.013605071 -10.726446 0 1419000 -10.726446 -10.726446 0.00098508847 -0.00027800043 0.0013511526 0.0018821132 -10.726446 0 1419100 -10.726446 -10.726446 0.00036395837 -0.00072805667 0.0021150579 -0.00029512613 -10.726446 0 1419200 -10.726446 -10.726446 -0.00023463455 -0.000954782 0.00038105786 -0.00013017952 -10.726446 0 1419300 -10.726446 -10.726446 -0.00013407273 0.00032495417 -0.0002128264 -0.00051434596 -10.726446 0 1419381 -10.726446 -10.726446 -1.4234364e-05 -2.2807351e-07 -2.2364548e-05 -2.0110472e-05 -10.726446 0 Loop time of 5.6335 on 1 procs for 933 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7263577115 -10.7264456072 -10.7264456072 Force two-norm initial, final = 0.0363048 8.7253e-08 Force max component initial, final = 0.03352 5.88157e-08 Final line search alpha, max atom move = 1 5.88157e-08 Iterations, force evaluations = 933 1863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7552 | 4.7552 | 4.7552 | 0.0 | 84.41 Neigh | 0.044129 | 0.044129 | 0.044129 | 0.0 | 0.78 Comm | 0.19262 | 0.19262 | 0.19262 | 0.0 | 3.42 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Modify | 0.022265 | 0.022265 | 0.022265 | 0.0 | 0.40 Other | | 0.619 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419381 -10.729951 -10.729951 -5.2338633 4.3177358 -3.8031615 -16.216164 -10.729951 0 1419400 -10.730077 -10.730077 0.43002192 0.41382063 0.12762076 0.74862438 -10.730077 0 1419500 -10.730095 -10.730095 0.094822416 0.10297267 0.13953626 0.041958309 -10.730095 0 1419600 -10.730095 -10.730095 0.051290028 0.02759987 0.049727454 0.07654276 -10.730095 0 1419700 -10.730096 -10.730096 -0.040932449 0.042580623 -0.058019205 -0.10735876 -10.730096 0 1419800 -10.730096 -10.730096 0.00017941832 0.0053557071 -0.00072383872 -0.0040936134 -10.730096 0 1419900 -10.730096 -10.730096 0.00011923664 0.00013465072 3.1297388e-05 0.00019176182 -10.730096 0 1420000 -10.730096 -10.730096 -3.7288008e-07 -2.7733948e-06 -6.7974438e-07 2.334499e-06 -10.730096 0 Loop time of 3.76823 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7299514756 -10.7300957008 -10.7300957008 Force two-norm initial, final = 0.0461927 1.40426e-08 Force max component initial, final = 0.0426447 7.29113e-09 Final line search alpha, max atom move = 1 7.29113e-09 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1147 | 3.1147 | 3.1147 | 0.0 | 82.66 Neigh | 0.048185 | 0.048185 | 0.048185 | 0.0 | 1.28 Comm | 0.1818 | 0.1818 | 0.1818 | 0.0 | 4.82 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.021592 | 0.021592 | 0.021592 | 0.0 | 0.57 Other | | 0.4017 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1420000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420000 -10.734227 -10.734227 -5.9845134 5.5911839 -4.7054128 -18.839311 -10.734227 0 1420100 -10.734414 -10.734414 0.31298742 0.81003006 -0.34762733 0.47655954 -10.734414 0 1420200 -10.73442 -10.73442 -0.13262625 0.1772558 -0.54447311 -0.030661443 -10.73442 0 1420300 -10.734422 -10.734422 -0.093660255 -0.21914696 -0.16358883 0.10175503 -10.734422 0 1420400 -10.734424 -10.734424 0.00027829368 0.0017806648 -0.0017146914 0.00076890759 -10.734424 0 1420500 -10.734424 -10.734424 0.0010760839 0.0012362809 0.00054008345 0.0014518873 -10.734424 0 1420600 -10.734424 -10.734424 0.00017363316 0.00022356339 7.7689437e-05 0.00021964665 -10.734424 0 1420700 -10.734424 -10.734424 3.7773657e-05 1.6934986e-05 4.5868531e-05 5.0517453e-05 -10.734424 0 1420706 -10.734424 -10.734424 1.667e-09 -1.1048674e-08 1.0690979e-08 5.3586952e-09 -10.734424 0 Loop time of 4.26118 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.734226582 -10.7344242373 -10.7344242373 Force two-norm initial, final = 0.0542264 9.97112e-09 Force max component initial, final = 0.0495319 2.81141e-09 Final line search alpha, max atom move = 0.5 1.40571e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5856 | 3.5856 | 3.5856 | 0.0 | 84.14 Neigh | 0.043144 | 0.043144 | 0.043144 | 0.0 | 1.01 Comm | 0.2413 | 0.2413 | 0.2413 | 0.0 | 5.66 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.017557 | 0.017557 | 0.017557 | 0.0 | 0.41 Other | | 0.3734 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1420706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420706 -10.738911 -10.738911 -6.4051375 6.5084304 -5.5559058 -20.167937 -10.738911 0 1420800 -10.739129 -10.739129 -0.71072714 -0.59913029 -0.070467204 -1.4625839 -10.739129 0 1420900 -10.739138 -10.739138 0.42117642 0.23948578 0.70145459 0.3225889 -10.739138 0 1421000 -10.73914 -10.73914 -0.35646584 -0.052092009 -0.60838029 -0.40892521 -10.73914 0 1421100 -10.739142 -10.739142 0.090616861 0.09180119 0.10946033 0.070589065 -10.739142 0 1421200 -10.739142 -10.739142 -0.01967516 -0.013673119 -0.019136265 -0.026216096 -10.739142 0 1421300 -10.739142 -10.739142 0.0011664744 0.0028134747 0.0026565367 -0.0019705883 -10.739142 0 1421400 -10.739142 -10.739142 0.0012292174 8.162809e-05 0.00038891644 0.0032171078 -10.739142 0 1421500 -10.739142 -10.739142 -1.8979902e-05 -0.00029152945 -0.00047402875 0.00070861849 -10.739142 0 1421600 -10.739142 -10.739142 -2.5889315e-05 -0.00015069424 -0.00075229534 0.00082532163 -10.739142 0 1421700 -10.739142 -10.739142 -1.2873641e-05 0.00038836326 -0.00073132492 0.00030434073 -10.739142 0 1421731 -10.739142 -10.739142 4.013198e-05 -7.9090482e-05 0.00027362693 -7.4140511e-05 -10.739142 0 Loop time of 6.1611 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7389114488 -10.7391418326 -10.7391418326 Force two-norm initial, final = 0.058767 1.31209e-06 Force max component initial, final = 0.0530117 7.1911e-07 Final line search alpha, max atom move = 1 7.1911e-07 Iterations, force evaluations = 1025 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1939 | 5.1939 | 5.1939 | 0.0 | 84.30 Neigh | 0.047189 | 0.047189 | 0.047189 | 0.0 | 0.77 Comm | 0.32185 | 0.32185 | 0.32185 | 0.0 | 5.22 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Modify | 0.022349 | 0.022349 | 0.022349 | 0.0 | 0.36 Other | | 0.5755 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1421731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421731 -10.743562 -10.743562 -6.2931935 7.1345159 -6.4025912 -19.611505 -10.743562 0 1421800 -10.743769 -10.743769 -0.154729 0.33487689 0.51786721 -1.3169311 -10.743769 0 1421900 -10.743778 -10.743778 -0.053257297 -0.68689936 0.0434028 0.48372467 -10.743778 0 1422000 -10.743781 -10.743781 -0.21759034 -0.4034669 -0.14802109 -0.10128305 -10.743781 0 1422100 -10.743782 -10.743782 0.0094935771 -0.11953802 -0.0049331221 0.15295188 -10.743782 0 1422200 -10.743782 -10.743782 0.0024048046 0.00086523491 -0.010670175 0.017019354 -10.743782 0 1422300 -10.743782 -10.743782 -0.00011874325 0.00020008646 -0.0001817187 -0.00037459752 -10.743782 0 1422400 -10.743782 -10.743782 6.7372539e-06 9.2650187e-06 -7.8429987e-06 1.8789742e-05 -10.743782 0 1422421 -10.743782 -10.743782 -2.3949971e-06 -3.5964239e-06 -1.7169151e-06 -1.8716522e-06 -10.743782 0 Loop time of 4.2114 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 = -10.743561741 -10.7437824859 -10.7437824859 Force two-norm initial, final = 0.0585048 1.18068e-08 Force max component initial, final = 0.0515354 9.44646e-09 Final line search alpha, max atom move = 1 9.44646e-09 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5552 | 3.5552 | 3.5552 | 0.0 | 84.42 Neigh | 0.085321 | 0.085321 | 0.085321 | 0.0 | 2.03 Comm | 0.17631 | 0.17631 | 0.17631 | 0.0 | 4.19 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.03 Other | | 0.3929 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 1422421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422421 -10.747538 -10.747538 -5.1356783 7.6721251 -6.7128398 -16.36632 -10.747538 0 1422500 -10.747694 -10.747694 -0.11783573 -0.11760844 -0.17036366 -0.065535072 -10.747694 0 1422600 -10.747695 -10.747695 -0.012427525 -0.010491995 0.0012598588 -0.028050439 -10.747695 0 1422700 -10.747695 -10.747695 0.0070758175 -0.0014571861 0.0091751811 0.013509457 -10.747695 0 1422800 -10.747695 -10.747695 -0.0095836803 -0.010589195 -0.0076537941 -0.010508052 -10.747695 0 1422900 -10.747695 -10.747695 -5.804745e-06 -1.6417085e-05 -1.6649093e-05 1.5651943e-05 -10.747695 0 1422927 -10.747695 -10.747695 0.00011098208 0.00013847297 0.00013381936 6.0653905e-05 -10.747695 0 Loop time of 3.07798 on 1 procs for 506 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7475378076 -10.7476946466 -10.7476946466 Force two-norm initial, final = 0.0515783 5.30522e-07 Force max component initial, final = 0.0429969 3.63635e-07 Final line search alpha, max atom move = 1 3.63635e-07 Iterations, force evaluations = 506 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6257 | 2.6257 | 2.6257 | 0.0 | 85.31 Neigh | 0.026885 | 0.026885 | 0.026885 | 0.0 | 0.87 Comm | 0.11644 | 0.11644 | 0.11644 | 0.0 | 3.78 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.03 Other | | 0.3078 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 1422927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422927 -10.750016 -10.750016 -3.1421651 7.3733726 -6.7193102 -10.080558 -10.750016 0 1423000 -10.750079 -10.750079 0.024291641 -0.34968339 0.39292205 0.029636262 -10.750079 0 1423100 -10.75008 -10.75008 0.089054641 -0.045851728 0.085901734 0.22711392 -10.75008 0 1423200 -10.75008 -10.75008 0.010543021 0.047121765 -0.0086958638 -0.006796837 -10.75008 0 1423300 -10.75008 -10.75008 0.00028691152 -0.0037953199 0.0046807638 -2.4709334e-05 -10.75008 0 1423400 -10.75008 -10.75008 0.00064579243 0.0024217082 0.0022162975 -0.0027006284 -10.75008 0 1423500 -10.75008 -10.75008 -0.00217035 -0.00098689432 -0.0017184279 -0.0038057278 -10.75008 0 1423600 -10.75008 -10.75008 -0.00055344695 -0.0009221767 -0.0014978652 0.00075970107 -10.75008 0 1423682 -10.75008 -10.75008 -7.8902857e-06 0.00012030465 0.00019775162 -0.00034172713 -10.75008 0 Loop time of 4.56562 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 = -10.7500161441 -10.7500803391 -10.7500803391 Force two-norm initial, final = 0.0377573 1.10449e-06 Force max component initial, final = 0.026478 8.97642e-07 Final line search alpha, max atom move = 1 8.97642e-07 Iterations, force evaluations = 755 1507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9409 | 3.9409 | 3.9409 | 0.0 | 86.32 Neigh | 0.0042927 | 0.0042927 | 0.0042927 | 0.0 | 0.09 Comm | 0.18597 | 0.18597 | 0.18597 | 0.0 | 4.07 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.0014567 | 0.0014567 | 0.0014567 | 0.0 | 0.03 Other | | 0.4327 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1423682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423682 -10.750213 -10.750213 -0.062932046 6.6833871 -6.1976912 -0.67449203 -10.750213 0 1423700 -10.750221 -10.750221 -0.033889825 -0.022177592 -0.035212837 -0.044279046 -10.750221 0 1423800 -10.750221 -10.750221 0.0021853616 0.025040026 -0.060827438 0.042343497 -10.750221 0 1423900 -10.750221 -10.750221 0.039724512 0.061080409 0.0033623356 0.05473079 -10.750221 0 1424000 -10.750221 -10.750221 -0.02488785 0.023566186 -0.047590086 -0.05063965 -10.750221 0 1424100 -10.750221 -10.750221 -0.0016053933 -0.0033030117 0.0013788928 -0.0028920609 -10.750221 0 1424200 -10.750221 -10.750221 -0.00012459108 0.00018943258 -0.00011328866 -0.00044991718 -10.750221 0 1424211 -10.750221 -10.750221 0.00024914447 -0.00013611441 0.00052234163 0.00036120619 -10.750221 0 Loop time of 3.17861 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 = -10.7502131613 -10.7502213481 -10.7502213481 Force two-norm initial, final = 0.0240763 1.74829e-06 Force max component initial, final = 0.0175528 1.37206e-06 Final line search alpha, max atom move = 1 1.37206e-06 Iterations, force evaluations = 529 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7062 | 2.7062 | 2.7062 | 0.0 | 85.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1572 | 0.1572 | 0.1572 | 0.0 | 4.95 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.03 Other | | 0.3139 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424211 -10.747674 -10.747674 3.6440372 5.2942349 -5.1664967 10.804373 -10.747674 0 1424300 -10.747739 -10.747739 0.071463138 0.26517516 0.19762749 -0.24841324 -10.747739 0 1424400 -10.747741 -10.747741 0.10115156 0.031472743 -0.00039855255 0.2723805 -10.747741 0 1424500 -10.747742 -10.747742 0.060383669 0.10741475 0.068112072 0.0056241843 -10.747742 0 1424600 -10.747743 -10.747743 -0.018966179 -0.027238406 -0.027450623 -0.002209509 -10.747743 0 1424700 -10.747743 -10.747743 -0.0059208192 0.0083170284 0.0012527829 -0.027332269 -10.747743 0 1424800 -10.747743 -10.747743 0.00018749949 0.0015933556 -0.00077929114 -0.00025156603 -10.747743 0 1424900 -10.747743 -10.747743 0.0026045484 0.0029633111 0.0024846202 0.0023657138 -10.747743 0 1424922 -10.747743 -10.747743 2.4470761e-07 0.000107231 -8.6835114e-05 -1.9661767e-05 -10.747743 0 Loop time of 4.31581 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7476743177 -10.7477431344 -10.7477431344 Force two-norm initial, final = 0.0350445 6.19841e-07 Force max component initial, final = 0.0283758 2.81636e-07 Final line search alpha, max atom move = 0.5 1.40818e-07 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7631 | 3.7631 | 3.7631 | 0.0 | 87.19 Neigh | 0.0032871 | 0.0032871 | 0.0032871 | 0.0 | 0.08 Comm | 0.16821 | 0.16821 | 0.16821 | 0.0 | 3.90 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0013978 | 0.0013978 | 0.0013978 | 0.0 | 0.03 Other | | 0.3796 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1424922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424922 -10.742538 -10.742538 7.3272753 3.3741508 -3.8053834 22.413059 -10.742538 0 1425000 -10.742798 -10.742798 -0.31937729 -0.80227281 1.1877997 -1.3436588 -10.742798 0 1425100 -10.742799 -10.742799 -0.0031486256 -0.012722472 -0.078754217 0.082030812 -10.742799 0 1425200 -10.742799 -10.742799 0.0065084316 0.009868252 0.015325838 -0.0056687954 -10.742799 0 1425258 -10.742799 -10.742799 -0.00015357245 0.00018989767 -0.00095223547 0.00030162046 -10.742799 0 Loop time of 2.07372 on 1 procs for 336 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7425375411 -10.7427993389 -10.7427993389 Force two-norm initial, final = 0.0618458 2.95952e-06 Force max component initial, final = 0.0588715 2.50202e-06 Final line search alpha, max atom move = 1 2.50202e-06 Iterations, force evaluations = 336 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7365 | 1.7365 | 1.7365 | 0.0 | 83.74 Neigh | 0.021829 | 0.021829 | 0.021829 | 0.0 | 1.05 Comm | 0.1105 | 0.1105 | 0.1105 | 0.0 | 5.33 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.03 Other | | 0.2042 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 1425258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425258 -10.735503 -10.735503 10.297811 1.2793539 -2.3972451 32.011323 -10.735503 0 1425300 -10.735986 -10.735986 0.1114137 2.8096711 -2.3215726 -0.15385741 -10.735986 0 1425400 -10.736012 -10.736012 0.11049579 0.057402154 0.123018 0.15106723 -10.736012 0 1425500 -10.736012 -10.736012 0.013041085 0.016981905 0.023154813 -0.0010134621 -10.736012 0 1425600 -10.736012 -10.736012 0.00014723292 0.00024142823 3.0550922e-05 0.00016971961 -10.736012 0 1425634 -10.736012 -10.736012 -8.5145277e-05 -0.00027132808 8.3882946e-05 -6.7990693e-05 -10.736012 0 Loop time of 2.35568 on 1 procs for 376 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7355032036 -10.7360116335 -10.7360116335 Force two-norm initial, final = 0.0864989 7.94672e-07 Force max component initial, final = 0.0841046 7.13205e-07 Final line search alpha, max atom move = 1 7.13205e-07 Iterations, force evaluations = 376 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7951 | 1.7951 | 1.7951 | 0.0 | 76.20 Neigh | 0.071095 | 0.071095 | 0.071095 | 0.0 | 3.02 Comm | 0.13273 | 0.13273 | 0.13273 | 0.0 | 5.63 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.03 Other | | 0.3559 | | | 15.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 1425634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425634 -10.727506 -10.727506 12.141728 -0.60016091 -1.188402 38.213745 -10.727506 0 1425700 -10.728195 -10.728195 0.86767205 0.061872511 2.6609769 -0.11983322 -10.728195 0 1425800 -10.728206 -10.728206 0.14820956 0.77149905 -0.12828161 -0.19858876 -10.728206 0 1425900 -10.728207 -10.728207 -0.043987498 -0.0055153796 -0.091427321 -0.035019793 -10.728207 0 1426000 -10.728207 -10.728207 0.026372844 -0.064520386 0.024928602 0.11871031 -10.728207 0 1426100 -10.728207 -10.728207 0.017784729 -0.022985996 0.072365493 0.0039746919 -10.728207 0 1426200 -10.728207 -10.728207 -0.0060469895 -0.0082005119 -0.0027681216 -0.0071723351 -10.728207 0 1426300 -10.728207 -10.728207 1.3339413e-05 0.00052546918 9.0262042e-05 -0.00057571298 -10.728207 0 1426345 -10.728207 -10.728207 1.8336979e-07 9.8286305e-06 -3.3152456e-05 2.3873935e-05 -10.728207 0 Loop time of 4.33755 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7275064786 -10.7282069652 -10.7282069652 Force two-norm initial, final = 0.102936 3.07744e-07 Force max component initial, final = 0.100438 8.7172e-08 Final line search alpha, max atom move = 0.5 4.3586e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6019 | 3.6019 | 3.6019 | 0.0 | 83.04 Neigh | 0.084265 | 0.084265 | 0.084265 | 0.0 | 1.94 Comm | 0.13637 | 0.13637 | 0.13637 | 0.0 | 3.14 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.03 Other | | 0.5134 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1426345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426345 -10.719372 -10.719372 12.824565 -2.0048067 -0.30161144 40.780114 -10.719372 0 1426400 -10.720122 -10.720122 -4.0270692 -3.003702 -4.3293083 -4.7481973 -10.720122 0 1426500 -10.720151 -10.720151 -0.014881158 0.0078663722 0.023239355 -0.0757492 -10.720151 0 1426600 -10.720152 -10.720152 0.028347668 0.10189211 -0.1132379 0.096388789 -10.720152 0 1426700 -10.720152 -10.720152 0.002674901 0.0026756091 0.0020263159 0.0033227782 -10.720152 0 1426800 -10.720152 -10.720152 0.0055218228 -0.0024813024 0.0091822536 0.0098645172 -10.720152 0 1426900 -10.720152 -10.720152 7.1698455e-05 -5.9020124e-06 8.6806671e-05 0.00013419071 -10.720152 0 1426946 -10.720152 -10.720152 2.0608059e-05 4.5467252e-05 1.6864218e-05 -5.0729415e-07 -10.720152 0 Loop time of 3.73186 on 1 procs for 601 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7193720016 -10.7201518382 -10.7201518382 Force two-norm initial, final = 0.109891 1.29571e-07 Force max component initial, final = 0.107232 1.19634e-07 Final line search alpha, max atom move = 1 1.19634e-07 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1325 | 3.1325 | 3.1325 | 0.0 | 83.94 Neigh | 0.11863 | 0.11863 | 0.11863 | 0.0 | 3.18 Comm | 0.15736 | 0.15736 | 0.15736 | 0.0 | 4.22 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.021503 | 0.021503 | 0.021503 | 0.0 | 0.58 Other | | 0.3016 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 1426946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426946 -10.711666 -10.711666 12.461888 -2.946362 0.089496891 40.24253 -10.711666 0 1427000 -10.71239 -10.71239 -0.13645203 0.01073292 -0.011431451 -0.40865757 -10.71239 0 1427100 -10.712415 -10.712415 -0.0019462274 -0.021881823 0.014831314 0.0012118269 -10.712415 0 1427200 -10.712415 -10.712415 -0.00093810531 -0.0026690447 0.00021965863 -0.00036492989 -10.712415 0 1427300 -10.712415 -10.712415 3.4802922e-05 -0.0001503873 -0.00011551494 0.00037031101 -10.712415 0 1427353 -10.712415 -10.712415 -3.556784e-05 -5.3056613e-05 -3.8938459e-05 -1.4708448e-05 -10.712415 0 Loop time of 2.51348 on 1 procs for 407 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7116655196 -10.7124152514 -10.7124152514 Force two-norm initial, final = 0.108574 1.8154e-07 Force max component initial, final = 0.105872 1.39673e-07 Final line search alpha, max atom move = 1 1.39673e-07 Iterations, force evaluations = 407 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1453 | 2.1453 | 2.1453 | 0.0 | 85.35 Neigh | 0.091397 | 0.091397 | 0.091397 | 0.0 | 3.64 Comm | 0.036144 | 0.036144 | 0.036144 | 0.0 | 1.44 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.03 Other | | 0.2396 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427353 -10.70472 -10.70472 11.532593 -3.667308 0.42242272 37.842664 -10.70472 0 1427400 -10.705353 -10.705353 -1.7255288 -0.73396435 -3.1435407 -1.2990813 -10.705353 0 1427500 -10.705371 -10.705371 -0.050368846 0.23099358 -0.24480206 -0.13729806 -10.705371 0 1427600 -10.705372 -10.705372 -0.01722883 0.19083166 -0.2696611 0.027142951 -10.705372 0 1427700 -10.705373 -10.705373 -0.17067125 -0.12385716 -0.28962202 -0.098534564 -10.705373 0 1427800 -10.705374 -10.705374 0.004451155 0.038405592 0.00091461419 -0.025966741 -10.705374 0 1427900 -10.705374 -10.705374 0.00010445265 6.0197316e-05 0.00022258311 3.0577532e-05 -10.705374 0 1427977 -10.705374 -10.705374 -0.00024650765 -0.00031082491 -0.00018157999 -0.00024711804 -10.705374 0 Loop time of 3.81458 on 1 procs for 624 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7047197319 -10.7053738571 -10.7053738571 Force two-norm initial, final = 0.102257 1.1531e-06 Force max component initial, final = 0.099609 8.18646e-07 Final line search alpha, max atom move = 1 8.18646e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1996 | 3.1996 | 3.1996 | 0.0 | 83.88 Neigh | 0.070004 | 0.070004 | 0.070004 | 0.0 | 1.84 Comm | 0.14543 | 0.14543 | 0.14543 | 0.0 | 3.81 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.03 Other | | 0.3982 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 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 : 1427977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427977 -10.698709 -10.698709 10.39241 -3.3868337 0.70770969 33.856353 -10.698709 0 1428000 -10.699183 -10.699183 -0.76987417 -0.52143622 -0.73213755 -1.0560487 -10.699183 0 1428100 -10.699219 -10.699219 -0.51008475 -1.0466981 -0.36850855 -0.11504757 -10.699219 0 1428200 -10.699229 -10.699229 -0.38538712 -0.57319554 -0.10039122 -0.4825746 -10.699229 0 1428300 -10.699234 -10.699234 -0.058256098 0.084763212 -0.17834372 -0.08118779 -10.699234 0 1428400 -10.699234 -10.699234 -0.012434178 -0.0011135874 -0.020164075 -0.016024872 -10.699234 0 1428500 -10.699234 -10.699234 -4.2655631e-05 -0.0028614654 0.0068472295 -0.004113731 -10.699234 0 1428600 -10.699234 -10.699234 0.0017783971 0.0016304688 0.00070751967 0.0029972029 -10.699234 0 1428700 -10.699234 -10.699234 -7.7628357e-05 -2.6357567e-05 -0.00012619593 -8.0331569e-05 -10.699234 0 1428707 -10.699234 -10.699234 0.00010274081 0.00026196904 0.0001029971 -5.6743709e-05 -10.699234 0 Loop time of 4.45407 on 1 procs for 730 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6987092791 -10.6992340102 -10.6992340102 Force two-norm initial, final = 0.0915209 7.8468e-07 Force max component initial, final = 0.0891608 6.90274e-07 Final line search alpha, max atom move = 1 6.90274e-07 Iterations, force evaluations = 730 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8797 | 3.8797 | 3.8797 | 0.0 | 87.11 Neigh | 0.050518 | 0.050518 | 0.050518 | 0.0 | 1.13 Comm | 0.10849 | 0.10849 | 0.10849 | 0.0 | 2.44 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0014336 | 0.0014336 | 0.0014336 | 0.0 | 0.03 Other | | 0.4136 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1428707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428707 -10.693666 -10.693666 8.5717811 -3.2828123 0.66248733 28.335668 -10.693666 0 1428800 -10.69404 -10.69404 -0.031451206 0.89547823 0.33411268 -1.3239445 -10.69404 0 1428900 -10.694046 -10.694046 -0.31406468 -0.64712339 -0.37453379 0.079463148 -10.694046 0 1429000 -10.694047 -10.694047 -0.063331234 -0.052365828 -0.14643093 0.0088030551 -10.694047 0 1429100 -10.694047 -10.694047 0.0091461253 0.006358263 0.012216917 0.0088631961 -10.694047 0 1429200 -10.694047 -10.694047 -0.00033985193 0.0023946988 0.00099889464 -0.0044131492 -10.694047 0 1429300 -10.694047 -10.694047 -0.00035319256 0.0012660023 0.0031326298 -0.0054582098 -10.694047 0 1429400 -10.694047 -10.694047 -0.0012693917 -0.00085437643 0.0014945254 -0.0044483242 -10.694047 0 1429500 -10.694047 -10.694047 0.0041431124 0.0020378007 0.00083046353 0.0095610729 -10.694047 0 1429600 -10.694047 -10.694047 3.0628958e-06 3.2637958e-06 6.7038642e-06 -7.789727e-07 -10.694047 0 1429700 -10.694047 -10.694047 1.8665415e-08 3.3267494e-08 2.6320856e-08 -3.5921037e-09 -10.694047 0 1429723 -10.694047 -10.694047 -1.6142712e-08 1.1437914e-08 -4.1552368e-08 -1.8313681e-08 -10.694047 0 Loop time of 6.17277 on 1 procs for 1016 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6936657269 -10.6940468652 -10.6940468652 Force two-norm initial, final = 0.0767834 1.34766e-10 Force max component initial, final = 0.0746567 1.09518e-10 Final line search alpha, max atom move = 1 1.09518e-10 Iterations, force evaluations = 1016 2031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2053 | 5.2053 | 5.2053 | 0.0 | 84.33 Neigh | 0.030139 | 0.030139 | 0.030139 | 0.0 | 0.49 Comm | 0.28988 | 0.28988 | 0.28988 | 0.0 | 4.70 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.01 Modify | 0.0019979 | 0.0019979 | 0.0019979 | 0.0 | 0.03 Other | | 0.6451 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3407 ave 3407 max 3407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 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 : 1429723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429723 -10.689578 -10.689578 6.9702594 -2.8692273 0.60354328 23.176462 -10.689578 0 1429800 -10.689834 -10.689834 -0.47249563 -1.0697169 -0.35472332 0.0069533021 -10.689834 0 1429900 -10.68984 -10.68984 -0.07720648 0.22892897 -0.14076516 -0.31978325 -10.68984 0 1430000 -10.689841 -10.689841 0.1092797 -0.015559777 0.28254365 0.060855232 -10.689841 0 1430100 -10.689842 -10.689842 -0.040765646 -0.043554995 -0.046633935 -0.032108009 -10.689842 0 1430200 -10.689842 -10.689842 0.01396931 0.011553084 0.01404847 0.016306376 -10.689842 0 1430300 -10.689842 -10.689842 -0.022775401 -0.025417993 -0.01899413 -0.02391408 -10.689842 0 1430400 -10.689842 -10.689842 0.012884174 0.019734095 0.0059280291 0.012990399 -10.689842 0 1430500 -10.689842 -10.689842 0.0005390014 0.00064280795 0.00086227445 0.00011192179 -10.689842 0 1430600 -10.689842 -10.689842 0.0010041187 0.0014543269 0.001902731 -0.00034470164 -10.689842 0 1430606 -10.689842 -10.689842 0.00078365208 -0.00034203128 0.0011050848 0.0015879027 -10.689842 0 Loop time of 5.30507 on 1 procs for 883 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6895784444 -10.6898417001 -10.6898417001 Force two-norm initial, final = 0.0628732 5.87518e-06 Force max component initial, final = 0.0610885 4.18541e-06 Final line search alpha, max atom move = 1 4.18541e-06 Iterations, force evaluations = 883 1763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4309 | 4.4309 | 4.4309 | 0.0 | 83.52 Neigh | 0.026989 | 0.026989 | 0.026989 | 0.0 | 0.51 Comm | 0.16627 | 0.16627 | 0.16627 | 0.0 | 3.13 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Modify | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.03 Other | | 0.6789 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 1430606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430606 -10.686438 -10.686438 5.4552179 -2.1882789 0.58566815 17.968264 -10.686438 0 1430700 -10.686586 -10.686586 0.58453746 1.0234733 0.28803601 0.44210307 -10.686586 0 1430800 -10.686592 -10.686592 0.052778229 -0.25994966 0.51246089 -0.094176536 -10.686592 0 1430900 -10.686594 -10.686594 0.16599817 0.20610845 0.041469067 0.25041698 -10.686594 0 1431000 -10.686596 -10.686596 0.020075673 -0.0081041524 0.029119509 0.039211662 -10.686596 0 1431100 -10.686596 -10.686596 0.025293751 0.020128547 0.018731631 0.037021077 -10.686596 0 1431200 -10.686596 -10.686596 0.0028229529 0.0035657783 0.0008035813 0.0040994991 -10.686596 0 1431300 -10.686596 -10.686596 0.00033646236 0.00041395773 0.0002320678 0.00036336154 -10.686596 0 1431400 -10.686596 -10.686596 2.3280758e-05 3.5524758e-05 3.8900993e-05 -4.5834791e-06 -10.686596 0 1431483 -10.686596 -10.686596 1.0097429e-07 1.5483605e-07 1.6085476e-07 -1.2767944e-08 -10.686596 0 Loop time of 5.23625 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6864376531 -10.6865957776 -10.6865957776 Force two-norm initial, final = 0.0487548 6.36932e-10 Force max component initial, final = 0.0473774 4.24229e-10 Final line search alpha, max atom move = 1 4.24229e-10 Iterations, force evaluations = 877 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4565 | 4.4565 | 4.4565 | 0.0 | 85.11 Neigh | 0.019576 | 0.019576 | 0.019576 | 0.0 | 0.37 Comm | 0.19041 | 0.19041 | 0.19041 | 0.0 | 3.64 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0016949 | 0.0016949 | 0.0016949 | 0.0 | 0.03 Other | | 0.5678 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 1431483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431483 -10.684184 -10.684184 4.089659 -1.4151464 0.453784 13.230339 -10.684184 0 1431500 -10.684259 -10.684259 -0.30626298 0.19291764 -1.2010872 0.089380598 -10.684259 0 1431600 -10.68427 -10.68427 -0.01004324 -0.024955184 0.0048495916 -0.010024127 -10.68427 0 1431700 -10.68427 -10.68427 -0.009764903 -0.030918396 -0.0078889209 0.0095126084 -10.68427 0 1431800 -10.68427 -10.68427 -0.0071082574 -0.01391274 -0.015695916 0.0082838832 -10.68427 0 1431900 -10.68427 -10.68427 0.0013347173 0.0011365615 -0.0023388082 0.0052063987 -10.68427 0 1432000 -10.68427 -10.68427 -0.00039082482 -0.00062676859 -0.00048311876 -6.2587118e-05 -10.68427 0 1432084 -10.68427 -10.68427 -0.00037660152 -0.00052101376 -0.00029748516 -0.00031130564 -10.68427 0 Loop time of 3.622 on 1 procs for 601 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6841841678 -10.684270046 -10.684270046 Force two-norm initial, final = 0.0358274 1.87209e-06 Force max component initial, final = 0.0348942 1.37444e-06 Final line search alpha, max atom move = 1 1.37444e-06 Iterations, force evaluations = 601 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9301 | 2.9301 | 2.9301 | 0.0 | 80.90 Neigh | 0.024681 | 0.024681 | 0.024681 | 0.0 | 0.68 Comm | 0.12375 | 0.12375 | 0.12375 | 0.0 | 3.42 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.03 Other | | 0.5421 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432084 -10.682793 -10.682793 2.2648669 -1.391837 0.14799772 8.03844 -10.682793 0 1432100 -10.682821 -10.682821 -0.16811871 -0.29923558 -0.09558848 -0.10953208 -10.682821 0 1432200 -10.682826 -10.682826 0.08674588 0.12202034 0.070026088 0.068191214 -10.682826 0 1432300 -10.682826 -10.682826 0.022563541 -0.013999825 0.022994556 0.058695893 -10.682826 0 1432400 -10.682826 -10.682826 0.007225585 0.0023036441 0.0054586663 0.013914445 -10.682826 0 1432427 -10.682826 -10.682826 -0.0010609566 -0.00041905925 -0.0015942656 -0.0011695449 -10.682826 0 Loop time of 2.06401 on 1 procs for 343 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6827930062 -10.6828257753 -10.6828257753 Force two-norm initial, final = 0.0219575 5.84621e-06 Force max component initial, final = 0.0212052 4.2061e-06 Final line search alpha, max atom move = 1 4.2061e-06 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7583 | 1.7583 | 1.7583 | 0.0 | 85.19 Neigh | 0.0032375 | 0.0032375 | 0.0032375 | 0.0 | 0.16 Comm | 0.085542 | 0.085542 | 0.085542 | 0.0 | 4.14 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.03 Other | | 0.2161 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 1432427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432427 -10.682246 -10.682246 0.87460475 -0.61978765 0.055812091 3.1877898 -10.682246 0 1432500 -10.682251 -10.682251 0.013249199 0.073069571 -0.011897703 -0.021424271 -10.682251 0 1432600 -10.682252 -10.682252 -0.012445368 -0.046402342 0.027303599 -0.01823736 -10.682252 0 1432700 -10.682252 -10.682252 -0.00030112622 -0.0025298063 -0.0046728959 0.0062993235 -10.682252 0 1432800 -10.682252 -10.682252 -0.00035818039 -0.00040870617 0.0010823389 -0.0017481739 -10.682252 0 1432900 -10.682252 -10.682252 -0.00034749768 -0.00034978345 -0.00037184208 -0.00032086749 -10.682252 0 1433000 -10.682252 -10.682252 -0.00044178266 -0.00038265782 -0.0017092146 0.00076652443 -10.682252 0 1433100 -10.682252 -10.682252 2.5425442e-05 2.2897372e-05 -1.9755886e-05 7.3134838e-05 -10.682252 0 1433200 -10.682252 -10.682252 -1.1760144e-06 6.3473414e-06 -1.219161e-06 -8.6562236e-06 -10.682252 0 1433300 -10.682252 -10.682252 -9.956501e-09 -2.7960199e-08 -1.5116621e-08 1.3207317e-08 -10.682252 0 1433400 -10.682252 -10.682252 5.214428e-11 2.4975276e-11 -1.0542355e-10 2.3688112e-10 -10.682252 0 1433458 -10.682252 -10.682252 7.9155854e-10 7.7127041e-10 7.7212743e-10 8.3127778e-10 -10.682252 0 Loop time of 6.11494 on 1 procs for 1031 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6822456028 -10.6822515187 -10.6822515187 Force two-norm initial, final = 0.00876158 3.65332e-12 Force max component initial, final = 0.00841036 2.19316e-12 Final line search alpha, max atom move = 1 2.19316e-12 Iterations, force evaluations = 1031 2057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3787 | 5.3787 | 5.3787 | 0.0 | 87.96 Neigh | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.02 Comm | 0.15421 | 0.15421 | 0.15421 | 0.0 | 2.52 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.01 Modify | 0.0020478 | 0.0020478 | 0.0020478 | 0.0 | 0.03 Other | | 0.5785 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433458 -10.682526 -10.682526 -0.26097714 0.22375102 0.13900572 -1.1456882 -10.682526 0 1433500 -10.682527 -10.682527 0.013286752 0.0069708464 0.0079084135 0.024980996 -10.682527 0 1433600 -10.682527 -10.682527 0.013599914 0.0051867603 0.016226803 0.019386177 -10.682527 0 1433700 -10.682527 -10.682527 0.0022066211 0.0011441196 0.009043283 -0.0035675393 -10.682527 0 1433797 -10.682527 -10.682527 -8.0186146e-05 -0.00014105658 0.00011767972 -0.00021718158 -10.682527 0 Loop time of 1.99826 on 1 procs for 339 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6825258694 -10.6825274205 -10.6825274205 Force two-norm initial, final = 0.00325939 1.50533e-06 Force max component initial, final = 0.00302282 5.73019e-07 Final line search alpha, max atom move = 1 5.73019e-07 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7936 | 1.7936 | 1.7936 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028203 | 0.028203 | 0.028203 | 0.0 | 1.41 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.03 Other | | 0.1757 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433797 -10.683648 -10.683648 -1.4852436 1.1758817 0.095273308 -5.7268857 -10.683648 0 1433800 -10.68365 -10.68365 1.1605162 -3.1143121 1.0195308 5.5763298 -10.68365 0 1433900 -10.683667 -10.683667 0.22925629 0.070764855 0.56765741 0.049346613 -10.683667 0 1434000 -10.683667 -10.683667 -0.061412633 -0.093371838 -0.071634593 -0.019231467 -10.683667 0 1434100 -10.683667 -10.683667 -0.0026016262 -0.0021791802 -0.0058819261 0.00025622789 -10.683667 0 1434200 -10.683667 -10.683667 -3.8312851e-05 0.0015308409 -0.00047031803 -0.0011754614 -10.683667 0 1434300 -10.683667 -10.683667 -4.4692549e-05 -2.594684e-05 -0.00013140037 2.3269562e-05 -10.683667 0 1434400 -10.683667 -10.683667 8.3488703e-05 0.0001224766 5.4545767e-05 7.3443742e-05 -10.683667 0 1434500 -10.683667 -10.683667 2.6976461e-06 4.5712948e-06 1.2955403e-05 -9.433759e-06 -10.683667 0 1434503 -10.683667 -10.683667 -6.6496209e-07 -6.505032e-07 -5.5028038e-07 -7.9410269e-07 -10.683667 0 Loop time of 4.18756 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6836479911 -10.683667174 -10.683667174 Force two-norm initial, final = 0.015769 6.26321e-08 Force max component initial, final = 0.0151097 1.42586e-08 Final line search alpha, max atom move = 0.5 7.12931e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8093 | 3.8093 | 3.8093 | 0.0 | 90.97 Neigh | 0.0021129 | 0.0021129 | 0.0021129 | 0.0 | 0.05 Comm | 0.061733 | 0.061733 | 0.061733 | 0.0 | 1.47 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 0.03 Other | | 0.3127 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 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 : 1434503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434503 -10.685628 -10.685628 -3.2929053 1.2379234 -0.29274364 -10.823896 -10.685628 0 1434600 -10.68569 -10.68569 0.025594482 0.001867388 0.042778575 0.032137484 -10.68569 0 1434700 -10.68569 -10.68569 -0.0076006719 -0.010255946 -0.0013922057 -0.011153864 -10.68569 0 1434800 -10.68569 -10.68569 -0.0010971752 -0.00076034153 -0.0011252654 -0.0014059186 -10.68569 0 Loop time of 1.81408 on 1 procs for 297 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6856275969 -10.6856896377 -10.6856896377 Force two-norm initial, final = 0.0293253 6.46794e-06 Force max component initial, final = 0.0285552 3.70902e-06 Final line search alpha, max atom move = 1 3.70902e-06 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3932 | 1.3932 | 1.3932 | 0.0 | 76.80 Neigh | 0.046055 | 0.046055 | 0.046055 | 0.0 | 2.54 Comm | 0.14568 | 0.14568 | 0.14568 | 0.0 | 8.03 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.03 Other | | 0.2286 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434800 -10.688488 -10.688488 -4.8704396 1.3828709 -0.57646172 -15.417728 -10.688488 0 1434900 -10.68861 -10.68861 0.38754474 -0.037392957 0.67643787 0.52358932 -10.68861 0 1435000 -10.688615 -10.688615 -0.13079142 -0.16535328 -0.095518121 -0.13150288 -10.688615 0 1435100 -10.688616 -10.688616 -0.017977793 0.0025426438 -0.0013450212 -0.055131001 -10.688616 0 1435163 -10.688616 -10.688616 2.151852e-05 -0.0012843708 -0.0015359513 0.0028848777 -10.688616 0 Loop time of 2.21267 on 1 procs for 363 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6884882522 -10.6886155058 -10.6886155058 Force two-norm initial, final = 0.0416798 9.31276e-06 Force max component initial, final = 0.0406673 7.60931e-06 Final line search alpha, max atom move = 1 7.60931e-06 Iterations, force evaluations = 363 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9006 | 1.9006 | 1.9006 | 0.0 | 85.90 Neigh | 0.050405 | 0.050405 | 0.050405 | 0.0 | 2.28 Comm | 0.06659 | 0.06659 | 0.06659 | 0.0 | 3.01 Output | 0.020444 | 0.020444 | 0.020444 | 0.0 | 0.92 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.03 Other | | 0.1739 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 18 Dangerous builds = 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 : 1435163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435163 -10.692277 -10.692277 -6.0370477 2.135484 -0.51906634 -19.727561 -10.692277 0 1435200 -10.692477 -10.692477 1.1539848 1.7354012 -0.139221 1.8657742 -10.692477 0 1435300 -10.692488 -10.692488 0.043156175 0.045353242 -0.034802578 0.11891786 -10.692488 0 1435400 -10.692488 -10.692488 -0.0061584205 -0.0094240606 -0.0066298878 -0.0024213131 -10.692488 0 1435500 -10.692488 -10.692488 -0.0010123319 0.00040163273 -0.001584905 -0.0018537235 -10.692488 0 1435600 -10.692488 -10.692488 0.00017650913 -0.0001978339 0.0010250212 -0.00029765988 -10.692488 0 1435678 -10.692488 -10.692488 -8.3588973e-06 -0.00012724868 -2.5585366e-05 0.00012775736 -10.692488 0 Loop time of 3.10918 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 = -10.692276862 -10.6924876329 -10.6924876329 Force two-norm initial, final = 0.053401 4.92704e-07 Force max component initial, final = 0.0520215 3.36894e-07 Final line search alpha, max atom move = 1 3.36894e-07 Iterations, force evaluations = 515 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5221 | 2.5221 | 2.5221 | 0.0 | 81.12 Neigh | 0.065885 | 0.065885 | 0.065885 | 0.0 | 2.12 Comm | 0.12109 | 0.12109 | 0.12109 | 0.0 | 3.89 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.03 Other | | 0.399 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 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 : 1435678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435678 -10.697011 -10.697011 -7.3542053 2.4867569 -0.58481869 -23.964554 -10.697011 0 1435700 -10.697282 -10.697282 -0.25890044 -0.15006888 -0.47695257 -0.14967987 -10.697282 0 1435800 -10.697314 -10.697314 0.55473154 1.1556594 0.69072046 -0.18218528 -10.697314 0 1435900 -10.697319 -10.697319 -0.2995198 -0.36522873 -0.27373 -0.25960067 -10.697319 0 1436000 -10.697321 -10.697321 -0.16513344 0.0012769029 0.033260572 -0.52993781 -10.697321 0 1436100 -10.697325 -10.697325 0.0020469037 0.0055886781 0.0020351489 -0.001483116 -10.697325 0 1436200 -10.697325 -10.697325 0.0039650179 0.011036434 0.0044891456 -0.0036305258 -10.697325 0 1436288 -10.697325 -10.697325 0.00028336204 -8.0989416e-05 -0.00031199337 0.0012430689 -10.697325 0 Loop time of 3.72196 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 = -10.6970108863 -10.6973246269 -10.6973246269 Force two-norm initial, final = 0.064833 3.46249e-06 Force max component initial, final = 0.0631737 3.2769e-06 Final line search alpha, max atom move = 1 3.2769e-06 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1835 | 3.1835 | 3.1835 | 0.0 | 85.53 Neigh | 0.052623 | 0.052623 | 0.052623 | 0.0 | 1.41 Comm | 0.063491 | 0.063491 | 0.063491 | 0.0 | 1.71 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.01753 | 0.01753 | 0.01753 | 0.0 | 0.47 Other | | 0.4046 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 22 Dangerous builds = 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 : 1436288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436288 -10.702682 -10.702682 -8.5693065 2.7122463 -0.59267001 -27.827496 -10.702682 0 1436300 -10.703022 -10.703022 0.91014559 0.16857069 1.5601553 1.0017108 -10.703022 0 1436400 -10.703109 -10.703109 -0.42146277 -0.70894755 -0.73889575 0.18345499 -10.703109 0 1436500 -10.703111 -10.703111 -0.060737547 -0.055104677 -0.1822063 0.05509834 -10.703111 0 1436600 -10.703111 -10.703111 -0.026062206 -0.05615101 -0.17155561 0.14952 -10.703111 0 1436700 -10.703112 -10.703112 0.0017324825 -0.01480541 -0.0056537493 0.025656606 -10.703112 0 1436800 -10.703112 -10.703112 0.035047919 0.049421228 0.025050159 0.030672368 -10.703112 0 1436900 -10.703112 -10.703112 0.00081810383 0.0012770122 0.0048405794 -0.0036632801 -10.703112 0 1437000 -10.703112 -10.703112 1.8216966e-05 0.00027839622 0.00033375379 -0.00055749912 -10.703112 0 1437100 -10.703112 -10.703112 0.00035014606 0.00051798819 0.00037580134 0.00015664864 -10.703112 0 1437200 -10.703112 -10.703112 -2.902948e-07 -1.6531928e-06 1.2380742e-05 -1.1598434e-05 -10.703112 0 1437300 -10.703112 -10.703112 -6.4823995e-08 -6.7105129e-08 -1.118681e-07 -1.5498758e-08 -10.703112 0 1437400 -10.703112 -10.703112 2.4702384e-08 -1.0274998e-08 5.322205e-08 3.11601e-08 -10.703112 0 1437500 -10.703112 -10.703112 1.4990838e-08 1.0207717e-08 2.6985289e-08 7.7795092e-09 -10.703112 0 1437600 -10.703112 -10.703112 -1.6617613e-09 1.2563575e-08 -1.4420422e-08 -3.1284368e-09 -10.703112 0 1437700 -10.703112 -10.703112 1.3050217e-09 1.9127963e-09 1.1547037e-10 1.8867985e-09 -10.703112 0 1437701 -10.703112 -10.703112 1.3050217e-09 1.9127963e-09 1.1547037e-10 1.8867985e-09 -10.703112 0 Loop time of 8.47192 on 1 procs for 1413 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7026824906 -10.7031118424 -10.7031118424 Force two-norm initial, final = 0.0752339 8.07638e-12 Force max component initial, final = 0.0733287 5.03785e-12 Final line search alpha, max atom move = 0.5 2.51892e-12 Iterations, force evaluations = 1413 2823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.158 | 7.158 | 7.158 | 0.0 | 84.49 Neigh | 0.0749 | 0.0749 | 0.0749 | 0.0 | 0.88 Comm | 0.42619 | 0.42619 | 0.42619 | 0.0 | 5.03 Output | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.01 Modify | 0.0027418 | 0.0027418 | 0.0027418 | 0.0 | 0.03 Other | | 0.8096 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437701 -10.709265 -10.709265 -9.3548937 3.2976665 -0.35364547 -31.008702 -10.709265 0 1437800 -10.709798 -10.709798 -0.5035739 -0.76403695 -0.84069439 0.094009638 -10.709798 0 1437900 -10.709813 -10.709813 0.30915928 0.2076812 -0.08002579 0.79982243 -10.709813 0 1438000 -10.709814 -10.709814 0.046455476 -0.024298432 -0.060902865 0.22456772 -10.709814 0 1438100 -10.709814 -10.709814 -0.014708357 -0.088854017 -0.048919323 0.09364827 -10.709814 0 1438200 -10.709814 -10.709814 -0.00051523374 0.0092489384 0.012570977 -0.023365617 -10.709814 0 1438300 -10.709814 -10.709814 3.2877384e-05 5.7125384e-06 -3.5074438e-05 0.00012799405 -10.709814 0 1438400 -10.709814 -10.709814 -3.0092225e-05 -2.0887039e-05 -1.9050292e-05 -5.0339345e-05 -10.709814 0 1438441 -10.709814 -10.709814 4.2179663e-06 5.2627513e-06 -1.0624179e-06 8.4535656e-06 -10.709814 0 Loop time of 4.5229 on 1 procs for 740 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7092651236 -10.7098139549 -10.7098139549 Force two-norm initial, final = 0.0838958 9.70894e-08 Force max component initial, final = 0.0816754 2.3333e-08 Final line search alpha, max atom move = 1 2.3333e-08 Iterations, force evaluations = 740 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8638 | 3.8638 | 3.8638 | 0.0 | 85.43 Neigh | 0.11696 | 0.11696 | 0.11696 | 0.0 | 2.59 Comm | 0.2033 | 0.2033 | 0.2033 | 0.0 | 4.49 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.0014195 | 0.0014195 | 0.0014195 | 0.0 | 0.03 Other | | 0.3373 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 36 Dangerous builds = 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 : 1438441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438441 -10.716649 -10.716649 -10.410797 2.5514922 -0.1792769 -33.604607 -10.716649 0 1438500 -10.717272 -10.717272 0.15760462 -1.3080997 2.5774688 -0.79655525 -10.717272 0 1438600 -10.717293 -10.717293 -0.24321113 -0.036479279 -0.32342364 -0.36973047 -10.717293 0 1438700 -10.717293 -10.717293 0.064823517 0.07836209 0.080548782 0.03555968 -10.717293 0 1438800 -10.717293 -10.717293 0.0027718453 0.0018857098 0.00043716857 0.0059926576 -10.717293 0 1438900 -10.717293 -10.717293 -0.00039994104 -0.0011649006 -0.00092709341 0.00089217088 -10.717293 0 1439000 -10.717293 -10.717293 -0.00053320056 -0.00053356461 -0.00031434785 -0.00075168922 -10.717293 0 1439023 -10.717293 -10.717293 0.00011439317 0.00067023076 0.00073561634 -0.0010626676 -10.717293 0 Loop time of 3.6044 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7166492139 -10.717292943 -10.717292943 Force two-norm initial, final = 0.0906818 3.83616e-06 Force max component initial, final = 0.0884696 2.79779e-06 Final line search alpha, max atom move = 1 2.79779e-06 Iterations, force evaluations = 582 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8928 | 2.8928 | 2.8928 | 0.0 | 80.26 Neigh | 0.13891 | 0.13891 | 0.13891 | 0.0 | 3.85 Comm | 0.12457 | 0.12457 | 0.12457 | 0.0 | 3.46 Output | 0.020577 | 0.020577 | 0.020577 | 0.0 | 0.57 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.03 Other | | 0.4264 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439023 -10.724537 -10.724537 -10.913846 1.9208919 0.039674622 -34.702105 -10.724537 0 1439100 -10.725231 -10.725231 -0.31887871 -0.50716907 -0.75260076 0.30313369 -10.725231 0 1439200 -10.725239 -10.725239 0.015284336 -0.010589585 -0.035006614 0.091449209 -10.725239 0 1439300 -10.72524 -10.72524 -0.004259934 0.00010291216 -0.010691376 -0.002191338 -10.72524 0 1439400 -10.72524 -10.72524 -2.4223143e-05 -0.00026828661 8.0221852e-05 0.00011539532 -10.72524 0 1439446 -10.72524 -10.72524 -1.2228484e-05 -7.0791886e-05 -1.597695e-05 5.0083382e-05 -10.72524 0 Loop time of 2.61202 on 1 procs for 423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.724537272 -10.7252396181 -10.7252396181 Force two-norm initial, final = 0.0935325 5.3245e-07 Force max component initial, final = 0.0913126 1.86155e-07 Final line search alpha, max atom move = 1 1.86155e-07 Iterations, force evaluations = 423 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1957 | 2.1957 | 2.1957 | 0.0 | 84.06 Neigh | 0.0718 | 0.0718 | 0.0718 | 0.0 | 2.75 Comm | 0.077454 | 0.077454 | 0.077454 | 0.0 | 2.97 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.03 Other | | 0.2661 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1439446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439446 -10.732501 -10.732501 -10.92497 0.86755783 0.51140907 -34.153877 -10.732501 0 1439500 -10.733143 -10.733143 -0.20353208 0.14664182 0.9665814 -1.7238195 -10.733143 0 1439600 -10.733172 -10.733172 0.086588242 0.10784764 0.15048911 0.0014279733 -10.733172 0 1439700 -10.733173 -10.733173 -0.036182819 -0.028525762 -0.022622292 -0.057400401 -10.733173 0 1439800 -10.733173 -10.733173 -0.0012521112 -0.0029883085 0.00085563246 -0.0016236576 -10.733173 0 1439900 -10.733173 -10.733173 0.0017446068 0.0097024676 -0.011789912 0.007321265 -10.733173 0 1440000 -10.733173 -10.733173 -0.0034213825 0.0085459286 -0.017528902 -0.001281174 -10.733173 0 1440100 -10.733173 -10.733173 0.0023417059 0.0013813835 0.0027146399 0.0029290944 -10.733173 0 1440172 -10.733173 -10.733173 -1.4181824e-06 -6.5361914e-07 -8.0603893e-06 4.4594614e-06 -10.733173 0 Loop time of 4.47804 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7325013237 -10.7331728454 -10.7331728454 Force two-norm initial, final = 0.0919387 5.18494e-08 Force max component initial, final = 0.0898237 2.11894e-08 Final line search alpha, max atom move = 1 2.11894e-08 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6722 | 3.6722 | 3.6722 | 0.0 | 82.01 Neigh | 0.13719 | 0.13719 | 0.13719 | 0.0 | 3.06 Comm | 0.12606 | 0.12606 | 0.12606 | 0.0 | 2.82 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.021838 | 0.021838 | 0.021838 | 0.0 | 0.49 Other | | 0.5205 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 1440172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440172 -10.739845 -10.739845 -9.6806582 -0.49087553 1.6350448 -30.186144 -10.739845 0 1440200 -10.74032 -10.74032 0.70501321 0.9832471 0.39665047 0.73514204 -10.74032 0 1440300 -10.740369 -10.740369 0.24716138 -0.1193864 1.0821862 -0.22131562 -10.740369 0 1440400 -10.740376 -10.740376 0.20214482 0.11888844 0.38439614 0.10314987 -10.740376 0 1440500 -10.740376 -10.740376 0.16643905 0.054002992 0.22939243 0.21592174 -10.740376 0 1440600 -10.740377 -10.740377 0.14655747 0.10636126 0.19951128 0.13379987 -10.740377 0 1440700 -10.740377 -10.740377 0.0015345269 -0.011201699 0.014641267 0.0011640125 -10.740377 0 1440800 -10.740377 -10.740377 -0.00057776983 -0.00052940516 -0.00084803325 -0.00035587109 -10.740377 0 1440834 -10.740377 -10.740377 0.00043814685 -0.00059713164 0.001573744 0.0003378282 -10.740377 0 Loop time of 4.0517 on 1 procs for 662 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.739845244 -10.7403768197 -10.7403768197 Force two-norm initial, final = 0.0813953 4.54068e-06 Force max component initial, final = 0.0793504 4.13526e-06 Final line search alpha, max atom move = 1 4.13526e-06 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4238 | 3.4238 | 3.4238 | 0.0 | 84.50 Neigh | 0.07643 | 0.07643 | 0.07643 | 0.0 | 1.89 Comm | 0.13919 | 0.13919 | 0.13919 | 0.0 | 3.44 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.021748 | 0.021748 | 0.021748 | 0.0 | 0.54 Other | | 0.3903 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 29 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 : 1440834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440834 -10.745693 -10.745693 -7.6203704 -2.3300921 2.9209168 -23.451936 -10.745693 0 1440900 -10.746001 -10.746001 -0.32342165 0.66819987 -0.085360272 -1.5531046 -10.746001 0 1441000 -10.746012 -10.746012 0.64519852 0.78314403 0.38557068 0.76688086 -10.746012 0 1441100 -10.746013 -10.746013 0.11291434 -0.057814434 0.41712839 -0.020570929 -10.746013 0 1441200 -10.746014 -10.746014 -0.026526302 -0.063686974 0.013747777 -0.02963971 -10.746014 0 1441300 -10.746014 -10.746014 -0.019343871 -0.025468955 -0.0040123978 -0.028550261 -10.746014 0 1441400 -10.746014 -10.746014 0.024369738 0.035056956 -0.0023989139 0.040451173 -10.746014 0 1441500 -10.746014 -10.746014 -0.010451853 -0.012911965 0.0050338717 -0.023477466 -10.746014 0 1441600 -10.746014 -10.746014 0.0010624679 0.0034292593 -0.00055144104 0.00030958532 -10.746014 0 1441700 -10.746014 -10.746014 0.00010951302 2.0857943e-05 0.00029334445 1.4336673e-05 -10.746014 0 1441761 -10.746014 -10.746014 -4.444004e-05 -6.4778122e-06 -2.665448e-05 -0.00010018783 -10.746014 0 Loop time of 5.60427 on 1 procs for 927 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7456927491 -10.7460143011 -10.7460143011 Force two-norm initial, final = 0.0639255 2.73193e-07 Force max component initial, final = 0.0616232 2.63283e-07 Final line search alpha, max atom move = 1 2.63283e-07 Iterations, force evaluations = 927 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6822 | 4.6822 | 4.6822 | 0.0 | 83.55 Neigh | 0.074942 | 0.074942 | 0.074942 | 0.0 | 1.34 Comm | 0.15699 | 0.15699 | 0.15699 | 0.0 | 2.80 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.01 Modify | 0.042627 | 0.042627 | 0.042627 | 0.0 | 0.76 Other | | 0.6472 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 1441761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441761 -10.749243 -10.749243 -4.6297429 -4.3395934 4.3972148 -13.94685 -10.749243 0 1441800 -10.749354 -10.749354 0.0079736885 -0.0007872003 0.062885492 -0.038177227 -10.749354 0 1441900 -10.74936 -10.74936 -0.17164492 -0.22221434 -0.22565624 -0.067064185 -10.74936 0 1442000 -10.74936 -10.74936 -0.18811567 -0.17744008 -0.18268865 -0.20421827 -10.74936 0 1442100 -10.74936 -10.74936 -0.030658394 -0.020059588 -0.015979478 -0.055936115 -10.74936 0 1442200 -10.74936 -10.74936 -0.00039961063 -0.00040910293 -0.00044726081 -0.00034246814 -10.74936 0 1442300 -10.74936 -10.74936 -2.8501221e-05 0.00013793838 0.00011146954 -0.00033491159 -10.74936 0 1442333 -10.74936 -10.74936 0.00053930895 0.0006297607 0.00068526676 0.0003028994 -10.74936 0 Loop time of 3.43656 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 = -10.7492430547 -10.7493599896 -10.7493599896 Force two-norm initial, final = 0.0409603 2.57469e-06 Force max component initial, final = 0.0366363 1.79959e-06 Final line search alpha, max atom move = 1 1.79959e-06 Iterations, force evaluations = 572 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7384 | 2.7384 | 2.7384 | 0.0 | 79.68 Neigh | 0.047549 | 0.047549 | 0.047549 | 0.0 | 1.38 Comm | 0.21654 | 0.21654 | 0.21654 | 0.0 | 6.30 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.03 Other | | 0.4328 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442333 -10.750067 -10.750067 -1.1061975 -6.1617055 5.8096467 -2.9665338 -10.750067 0 1442400 -10.750078 -10.750078 -0.30050721 -0.27864627 -0.15967676 -0.46319859 -10.750078 0 1442500 -10.750079 -10.750079 0.09260069 0.093997762 0.21916276 -0.03535845 -10.750079 0 1442600 -10.750079 -10.750079 0.10802695 0.057210296 0.14224515 0.12462539 -10.750079 0 1442700 -10.75008 -10.75008 0.0075218426 0.039575635 0.010593162 -0.027603269 -10.75008 0 1442800 -10.75008 -10.75008 0.0018231365 0.002754216 0.0062613193 -0.0035461259 -10.75008 0 1442900 -10.75008 -10.75008 0.00036409402 0.00015301025 0.00072947835 0.00020979346 -10.75008 0 1443000 -10.75008 -10.75008 1.3230037e-05 -0.00010966868 0.00011494234 3.4416447e-05 -10.75008 0 1443039 -10.75008 -10.75008 1.4275439e-08 1.6116258e-08 -1.140148e-07 1.4072486e-07 -10.75008 0 Loop time of 4.19455 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7500667818 -10.7500795389 -10.7500795389 Force two-norm initial, final = 0.0237108 5.29051e-08 Force max component initial, final = 0.0161831 9.83066e-09 Final line search alpha, max atom move = 0.5 4.91533e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.574 | 3.574 | 3.574 | 0.0 | 85.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10654 | 0.10654 | 0.10654 | 0.0 | 2.54 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.001358 | 0.001358 | 0.001358 | 0.0 | 0.03 Other | | 0.5124 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443039 -10.748339 -10.748339 2.2990134 -7.4416432 6.8434702 7.4952133 -10.748339 0 1443100 -10.748375 -10.748375 -0.31139023 -0.35466771 -0.14057545 -0.43892754 -10.748375 0 1443200 -10.748376 -10.748376 -0.12772483 -0.29841963 -0.2093811 0.12462624 -10.748376 0 1443300 -10.748376 -10.748376 0.060721414 0.094584659 0.14943943 -0.061859843 -10.748376 0 1443400 -10.748376 -10.748376 -0.012553506 -0.049258637 0.0054487839 0.0061493349 -10.748376 0 1443500 -10.748376 -10.748376 0.00091488056 0.0015571918 -8.3490745e-05 0.0012709406 -10.748376 0 1443600 -10.748376 -10.748376 2.8576644e-05 -9.0083621e-05 0.00033394333 -0.00015812977 -10.748376 0 1443612 -10.748376 -10.748376 0.00016827511 0.00010851056 -0.00041330761 0.00080962238 -10.748376 0 Loop time of 3.41957 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7483387443 -10.7483763588 -10.7483763588 Force two-norm initial, final = 0.03339 2.41423e-06 Force max component initial, final = 0.0196846 2.12623e-06 Final line search alpha, max atom move = 1 2.12623e-06 Iterations, force evaluations = 573 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7088 | 2.7088 | 2.7088 | 0.0 | 79.21 Neigh | 0.0225 | 0.0225 | 0.0225 | 0.0 | 0.66 Comm | 0.14704 | 0.14704 | 0.14704 | 0.0 | 4.30 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.03 Other | | 0.54 | | | 15.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1443612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443612 -10.744762 -10.744762 4.8492502 -8.242277 7.2687909 15.521237 -10.744762 0 1443700 -10.744892 -10.744892 -0.0059245569 0.0029211628 -0.052695767 0.032000933 -10.744892 0 1443800 -10.744893 -10.744893 -0.0015164842 -0.1073697 0.069256321 0.033563926 -10.744893 0 1443900 -10.744893 -10.744893 0.024236628 0.023710457 0.051080945 -0.0020815185 -10.744893 0 1444000 -10.744893 -10.744893 -0.0089671439 -0.010599726 -0.017528886 0.0012271799 -10.744893 0 1444100 -10.744893 -10.744893 -0.0026016915 -0.00037853863 -0.0053052106 -0.0021213253 -10.744893 0 1444200 -10.744893 -10.744893 0.0002974058 -5.4009185e-05 0.0011852046 -0.00023897798 -10.744893 0 1444300 -10.744893 -10.744893 7.3730775e-06 1.0842495e-07 6.3356131e-06 1.5675195e-05 -10.744893 0 1444338 -10.744893 -10.744893 -1.915965e-06 -6.8793835e-07 -3.0718722e-06 -1.9880845e-06 -10.744893 0 Loop time of 4.33513 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.744761822 -10.7448931448 -10.7448931448 Force two-norm initial, final = 0.0508083 1.31205e-08 Force max component initial, final = 0.0407669 8.0685e-09 Final line search alpha, max atom move = 0.5 4.03425e-09 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.692 | 3.692 | 3.692 | 0.0 | 85.16 Neigh | 0.026816 | 0.026816 | 0.026816 | 0.0 | 0.62 Comm | 0.16077 | 0.16077 | 0.16077 | 0.0 | 3.71 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0014253 | 0.0014253 | 0.0014253 | 0.0 | 0.03 Other | | 0.4539 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1444338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444338 -10.748701 -10.748701 -5.2420769 -0.68822876 1.1475146 -16.185516 -10.748701 0 1444400 -10.748843 -10.748843 -0.2596502 -0.63767723 -0.53558241 0.39430904 -10.748843 0 1444500 -10.74885 -10.74885 0.44161642 0.71410091 0.5012795 0.10946884 -10.74885 0 1444600 -10.748853 -10.748853 0.017257136 -0.10385471 -0.094282037 0.24990815 -10.748853 0 1444700 -10.748854 -10.748854 -0.002441783 0.0079589588 -0.0090245302 -0.0062597777 -10.748854 0 1444800 -10.748855 -10.748855 -0.0017816088 0.0241483 0.0088361995 -0.038329326 -10.748855 0 1444900 -10.748855 -10.748855 -0.016113806 -0.029976043 -0.059862567 0.04149719 -10.748855 0 1445000 -10.748855 -10.748855 0.0066894683 0.0060351847 0.0072767514 0.0067564689 -10.748855 0 1445100 -10.748855 -10.748855 0.00072572723 0.0001918264 0.0048185682 -0.0028332129 -10.748855 0 1445200 -10.748855 -10.748855 2.2874591e-05 0.0012790901 -0.0012980741 8.7607732e-05 -10.748855 0 1445214 -10.748855 -10.748855 0.001056609 0.00022600884 0.0016314794 0.0013123389 -10.748855 0 Loop time of 5.30003 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7487014335 -10.748854652 -10.748854652 Force two-norm initial, final = 0.0437697 5.67634e-06 Force max component initial, final = 0.0425192 4.28476e-06 Final line search alpha, max atom move = 1 4.28476e-06 Iterations, force evaluations = 876 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4308 | 4.4308 | 4.4308 | 0.0 | 83.60 Neigh | 0.095713 | 0.095713 | 0.095713 | 0.0 | 1.81 Comm | 0.2855 | 0.2855 | 0.2855 | 0.0 | 5.39 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0017099 | 0.0017099 | 0.0017099 | 0.0 | 0.03 Other | | 0.486 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 1445214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445214 -10.744697 -10.744697 5.4675684 -9.2094806 8.1361532 17.476033 -10.744697 0 1445300 -10.74486 -10.74486 0.12944402 0.41327873 -0.13296683 0.10802017 -10.74486 0 1445400 -10.744864 -10.744864 -0.15957298 0.12571883 -0.53516034 -0.069277418 -10.744864 0 1445500 -10.744864 -10.744864 -0.014745242 0.086916728 -0.098741038 -0.032411415 -10.744864 0 1445600 -10.744864 -10.744864 0.054757174 -0.030613975 0.059873631 0.13501186 -10.744864 0 1445700 -10.744864 -10.744864 -0.002155855 0.0029894757 -0.0030262915 -0.0064307493 -10.744864 0 1445800 -10.744864 -10.744864 3.6386688e-05 0.00024747361 0.00021530097 -0.00035361451 -10.744864 0 1445876 -10.744864 -10.744864 0.0001702722 0.00069818918 0.00012353682 -0.00031090939 -10.744864 0 Loop time of 3.98363 on 1 procs for 662 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.744697457 -10.7448643074 -10.7448643074 Force two-norm initial, final = 0.0571052 2.03669e-06 Force max component initial, final = 0.0459002 1.83457e-06 Final line search alpha, max atom move = 1 1.83457e-06 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3528 | 3.3528 | 3.3528 | 0.0 | 84.17 Neigh | 0.0074475 | 0.0074475 | 0.0074475 | 0.0 | 0.19 Comm | 0.21175 | 0.21175 | 0.21175 | 0.0 | 5.32 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0012796 | 0.0012796 | 0.0012796 | 0.0 | 0.03 Other | | 0.4101 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1445876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445876 -10.740197 -10.740197 6.5922658 -8.249811 7.7055479 20.321061 -10.740197 0 1445900 -10.740384 -10.740384 0.85963208 -0.74370542 4.9263807 -1.603779 -10.740384 0 1446000 -10.740405 -10.740405 0.028016806 -0.096802756 0.58393391 -0.40308074 -10.740405 0 1446100 -10.74041 -10.74041 0.13803528 0.1885044 0.014281992 0.21131944 -10.74041 0 1446200 -10.740412 -10.740412 0.077478933 0.27086922 0.20587927 -0.24431169 -10.740412 0 1446300 -10.740412 -10.740412 -0.00091890518 -0.0049754902 0.0021697098 4.9064783e-05 -10.740412 0 1446400 -10.740412 -10.740412 -0.00044357133 -0.001802786 0.00079672827 -0.00032465629 -10.740412 0 1446500 -10.740412 -10.740412 -0.00028548342 -0.0014120998 0.0035894897 -0.0030338402 -10.740412 0 1446552 -10.740412 -10.740412 -5.840567e-05 0.00010376888 0.00042938375 -0.00070836964 -10.740412 0 Loop time of 4.04903 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7401973876 -10.7404121072 -10.7404121072 Force two-norm initial, final = 0.0622463 2.9451e-06 Force max component initial, final = 0.053383 1.86074e-06 Final line search alpha, max atom move = 1 1.86074e-06 Iterations, force evaluations = 676 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.628 | 3.628 | 3.628 | 0.0 | 89.60 Neigh | 0.024591 | 0.024591 | 0.024591 | 0.0 | 0.61 Comm | 0.08115 | 0.08115 | 0.08115 | 0.0 | 2.00 Output | 0.036882 | 0.036882 | 0.036882 | 0.0 | 0.91 Modify | 0.021708 | 0.021708 | 0.021708 | 0.0 | 0.54 Other | | 0.2567 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1446552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446552 -10.735881 -10.735881 6.610546 -7.0872444 6.5848528 20.33403 -10.735881 0 1446600 -10.736085 -10.736085 -0.22961487 -0.342061 -0.11730244 -0.22948116 -10.736085 0 1446700 -10.736089 -10.736089 0.0082314506 0.042307902 0.079659656 -0.097273206 -10.736089 0 1446800 -10.73609 -10.73609 -0.0040767675 -0.0065217465 -0.0038010864 -0.0019074697 -10.73609 0 1446900 -10.73609 -10.73609 0.0013785956 0.0028250329 0.001600406 -0.00028965216 -10.73609 0 1446961 -10.73609 -10.73609 -3.0950768e-06 1.0993312e-05 1.7901835e-06 -2.2068726e-05 -10.73609 0 Loop time of 2.45028 on 1 procs for 409 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7358807782 -10.7360895045 -10.7360895045 Force two-norm initial, final = 0.0603413 1.68071e-07 Force max component initial, final = 0.0534298 5.79843e-08 Final line search alpha, max atom move = 0.5 2.89921e-08 Iterations, force evaluations = 409 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0339 | 2.0339 | 2.0339 | 0.0 | 83.01 Neigh | 0.042139 | 0.042139 | 0.042139 | 0.0 | 1.72 Comm | 0.075809 | 0.075809 | 0.075809 | 0.0 | 3.09 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.017126 | 0.017126 | 0.017126 | 0.0 | 0.70 Other | | 0.2811 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446961 -10.732118 -10.732118 5.6951399 -5.7450541 5.3401585 17.490315 -10.732118 0 1447000 -10.732269 -10.732269 1.7524079 2.1039277 1.7312518 1.4220442 -10.732269 0 1447100 -10.732275 -10.732275 0.42467672 0.50335149 0.73357708 0.03710161 -10.732275 0 1447200 -10.732277 -10.732277 0.20470843 0.14853101 0.22882969 0.2367646 -10.732277 0 1447300 -10.732277 -10.732277 0.096777532 0.21039436 -0.049341002 0.12927924 -10.732277 0 1447400 -10.732278 -10.732278 -0.04497519 -0.045213289 -0.047496868 -0.042215412 -10.732278 0 1447500 -10.732278 -10.732278 0.0011292526 0.0084245312 -0.0031555158 -0.0018812576 -10.732278 0 1447600 -10.732278 -10.732278 0.0067830137 0.0022741974 0.011162038 0.0069128058 -10.732278 0 1447700 -10.732278 -10.732278 -6.6024315e-06 4.5856586e-06 -3.1294056e-05 6.9011032e-06 -10.732278 0 1447800 -10.732278 -10.732278 5.4546892e-05 -8.5751907e-05 7.1132517e-05 0.00017826007 -10.732278 0 1447900 -10.732278 -10.732278 2.6712777e-05 1.8687069e-05 2.1206408e-05 4.0244855e-05 -10.732278 0 1448000 -10.732278 -10.732278 2.8727147e-06 2.6958114e-06 2.4011281e-06 3.5212045e-06 -10.732278 0 1448038 -10.732278 -10.732278 2.0237845e-07 5.76742e-08 2.0644959e-07 3.4301155e-07 -10.732278 0 Loop time of 6.38884 on 1 procs for 1077 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7321179678 -10.7322777217 -10.7322777217 Force two-norm initial, final = 0.0514436 2.51319e-09 Force max component initial, final = 0.0459689 9.0148e-10 Final line search alpha, max atom move = 0.5 4.5074e-10 Iterations, force evaluations = 1077 2149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1522 | 5.1522 | 5.1522 | 0.0 | 80.64 Neigh | 0.023621 | 0.023621 | 0.023621 | 0.0 | 0.37 Comm | 0.3076 | 0.3076 | 0.3076 | 0.0 | 4.81 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.01 Modify | 0.0020704 | 0.0020704 | 0.0020704 | 0.0 | 0.03 Other | | 0.903 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 1448038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448038 -10.729132 -10.729132 4.554323 -4.3800924 4.0569668 13.986095 -10.729132 0 1448100 -10.729236 -10.729236 -0.026939982 0.0086567462 -0.034641545 -0.054835147 -10.729236 0 1448200 -10.729237 -10.729237 0.0046977582 0.014717583 0.0065780363 -0.0072023447 -10.729237 0 1448300 -10.729237 -10.729237 0.013598571 0.018974037 0.012933591 0.0088880848 -10.729237 0 1448400 -10.729237 -10.729237 0.0027757788 3.4615809e-05 0.0015590488 0.0067336719 -10.729237 0 1448500 -10.729237 -10.729237 0.00043181773 0.00094989459 0.0016725951 -0.0013270365 -10.729237 0 1448600 -10.729237 -10.729237 -0.0043682036 -0.0037366118 -0.0052647455 -0.0041032535 -10.729237 0 1448700 -10.729237 -10.729237 0.00025189064 -0.00076590582 -0.00010036885 0.0016219466 -10.729237 0 1448744 -10.729237 -10.729237 -2.8902876e-08 -5.0070164e-06 4.6026845e-06 3.1762332e-07 -10.729237 0 Loop time of 4.21314 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7291319228 -10.7292373687 -10.7292373687 Force two-norm initial, final = 0.0408346 7.25036e-08 Force max component initial, final = 0.036767 1.4206e-08 Final line search alpha, max atom move = 0.5 7.10302e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7376 | 3.7376 | 3.7376 | 0.0 | 88.71 Neigh | 0.025737 | 0.025737 | 0.025737 | 0.0 | 0.61 Comm | 0.16396 | 0.16396 | 0.16396 | 0.0 | 3.89 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.03 Other | | 0.2842 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1448744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448744 -10.727057 -10.727057 3.2651999 -2.8021745 2.5662313 10.031543 -10.727057 0 1448800 -10.727108 -10.727108 0.017778006 0.038141362 -0.11173702 0.12692967 -10.727108 0 1448900 -10.727109 -10.727109 0.070670446 0.098817749 0.037400745 0.075792844 -10.727109 0 1449000 -10.727109 -10.727109 0.018985303 0.061273703 0.0047626399 -0.0090804348 -10.727109 0 1449100 -10.727109 -10.727109 0.01430985 0.013243548 0.014363158 0.015322845 -10.727109 0 1449200 -10.727109 -10.727109 0.0020231588 0.0032589719 0.0024292798 0.00038122481 -10.727109 0 1449240 -10.727109 -10.727109 0.00044076553 0.0016787302 0.00079951538 -0.0011559489 -10.727109 0 Loop time of 2.95205 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 = -10.7270570238 -10.7271094884 -10.7271094884 Force two-norm initial, final = 0.028809 6.24578e-06 Force max component initial, final = 0.0263761 4.41468e-06 Final line search alpha, max atom move = 1 4.41468e-06 Iterations, force evaluations = 496 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4034 | 2.4034 | 2.4034 | 0.0 | 81.41 Neigh | 0.023537 | 0.023537 | 0.023537 | 0.0 | 0.80 Comm | 0.17679 | 0.17679 | 0.17679 | 0.0 | 5.99 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.021362 | 0.021362 | 0.021362 | 0.0 | 0.72 Other | | 0.3268 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1449240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449240 -10.725954 -10.725954 1.9503681 -1.2797256 1.3843375 5.7464922 -10.725954 0 1449300 -10.72597 -10.72597 0.1661306 0.33070137 0.034748536 0.13294189 -10.72597 0 1449400 -10.725972 -10.725972 0.089881785 0.12729749 0.09431355 0.048034312 -10.725972 0 1449500 -10.725972 -10.725972 0.038729868 0.024149838 0.051269301 0.040770465 -10.725972 0 1449600 -10.725972 -10.725972 0.14952768 0.17915887 0.19796312 0.071461057 -10.725972 0 1449700 -10.725972 -10.725972 -0.0097701949 -0.005937341 -0.0093232457 -0.014049998 -10.725972 0 1449800 -10.725972 -10.725972 0.0020575425 0.00056831187 0.001274646 0.0043296695 -10.725972 0 1449900 -10.725972 -10.725972 -0.00068492695 0.00083059052 0.0021892729 -0.0050746443 -10.725972 0 1450000 -10.725972 -10.725972 0.00044610274 0.00048602472 0.00057938821 0.00027289528 -10.725972 0 1450100 -10.725972 -10.725972 2.5402467e-05 3.227878e-05 3.3121782e-05 1.080684e-05 -10.725972 0 1450109 -10.725972 -10.725972 -0.00034095407 -0.0003666771 -0.00043666078 -0.00021952432 -10.725972 0 Loop time of 5.1613 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7259543247 -10.7259720041 -10.7259720041 Force two-norm initial, final = 0.0162467 1.60757e-06 Force max component initial, final = 0.0151113 1.14835e-06 Final line search alpha, max atom move = 1 1.14835e-06 Iterations, force evaluations = 869 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.613 | 4.613 | 4.613 | 0.0 | 89.38 Neigh | 0.002135 | 0.002135 | 0.002135 | 0.0 | 0.04 Comm | 0.16945 | 0.16945 | 0.16945 | 0.0 | 3.28 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.0016849 | 0.0016849 | 0.0016849 | 0.0 | 0.03 Other | | 0.3747 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1450109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450109 -10.725852 -10.725852 0.18912606 -0.24357479 0.18295512 0.62799785 -10.725852 0 1450200 -10.725853 -10.725853 -0.0026320641 -0.0010622646 0.0069426416 -0.013776569 -10.725853 0 1450300 -10.725853 -10.725853 -0.00084933913 -0.025154871 0.00019617372 0.02241068 -10.725853 0 1450400 -10.725853 -10.725853 0.00057346491 0.0013922656 0.0014279995 -0.0010998704 -10.725853 0 1450500 -10.725853 -10.725853 -9.9814349e-05 -6.805615e-05 -8.1806137e-05 -0.00014958076 -10.725853 0 1450563 -10.725853 -10.725853 9.1051675e-05 6.4438288e-05 0.00010247793 0.00010623881 -10.725853 0 Loop time of 2.70782 on 1 procs for 454 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7258516483 -10.7258528317 -10.7258528317 Force two-norm initial, final = 0.00203525 4.74801e-07 Force max component initial, final = 0.00165155 2.79394e-07 Final line search alpha, max atom move = 1 2.79394e-07 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3646 | 2.3646 | 2.3646 | 0.0 | 87.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077166 | 0.077166 | 0.077166 | 0.0 | 2.85 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.03 Other | | 0.265 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1450563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450563 -10.726732 -10.726732 -1.3243036 1.0281945 -0.98433988 -4.0167654 -10.726732 0 1450600 -10.726741 -10.726741 0.0095059784 0.024447792 0.0017258215 0.0023443215 -10.726741 0 1450700 -10.726741 -10.726741 -0.0054200651 0.0014897484 0.006697682 -0.024447626 -10.726741 0 1450800 -10.726741 -10.726741 -0.011521896 -0.021004726 -0.020682631 0.00712167 -10.726741 0 1450900 -10.726741 -10.726741 0.01538812 0.016821358 0.013830051 0.015512952 -10.726741 0 1451000 -10.726741 -10.726741 -0.00057171112 0.0012994248 -0.0037523677 0.00073780948 -10.726741 0 1451100 -10.726741 -10.726741 -0.0008198656 -0.0020786489 0.0018506648 -0.0022316127 -10.726741 0 1451200 -10.726741 -10.726741 0.00015448983 -3.7448725e-05 7.2069909e-05 0.00042884831 -10.726741 0 1451269 -10.726741 -10.726741 6.9271262e-08 1.1094445e-08 9.9371577e-08 9.7347765e-08 -10.726741 0 Loop time of 4.18177 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7267319964 -10.7267411283 -10.7267411283 Force two-norm initial, final = 0.0114525 4.35823e-08 Force max component initial, final = 0.0105637 1.09537e-08 Final line search alpha, max atom move = 0.5 5.47685e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3938 | 3.3938 | 3.3938 | 0.0 | 81.16 Neigh | 0.021404 | 0.021404 | 0.021404 | 0.0 | 0.51 Comm | 0.17957 | 0.17957 | 0.17957 | 0.0 | 4.29 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.021769 | 0.021769 | 0.021769 | 0.0 | 0.52 Other | | 0.565 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451269 -10.728577 -10.728577 -2.765081 2.2765403 -2.1319352 -8.4398482 -10.728577 0 1451300 -10.728614 -10.728614 -0.0020396882 0.016777874 0.047205709 -0.070102648 -10.728614 0 1451400 -10.728616 -10.728616 0.063146 0.016183 0.23055063 -0.057295626 -10.728616 0 1451500 -10.728616 -10.728616 0.023217563 0.023214822 0.098101496 -0.051663627 -10.728616 0 1451600 -10.728616 -10.728616 -0.031811768 -0.0097535943 -0.032186225 -0.053495483 -10.728616 0 1451700 -10.728616 -10.728616 2.966868e-06 -0.00015631875 -0.00013620838 0.00030142773 -10.728616 0 1451800 -10.728616 -10.728616 -2.9858857e-06 -5.458385e-06 -1.7837437e-06 -1.7155283e-06 -10.728616 0 1451900 -10.728616 -10.728616 5.6226565e-08 -5.959749e-07 9.6194948e-07 -1.9729489e-07 -10.728616 0 1452000 -10.728616 -10.728616 -1.5429512e-09 1.0253298e-08 -2.805624e-08 1.3174088e-08 -10.728616 0 1452100 -10.728616 -10.728616 1.3815427e-09 7.8581854e-10 2.1213606e-09 1.2374491e-09 -10.728616 0 1452200 -10.728616 -10.728616 4.685621e-10 1.3075025e-09 1.5361237e-09 -1.4379399e-09 -10.728616 0 1452243 -10.728616 -10.728616 1.024089e-09 -4.6592267e-11 1.4807837e-09 1.6380756e-09 -10.728616 0 Loop time of 5.83268 on 1 procs for 974 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.728577214 -10.728615724 -10.728615724 Force two-norm initial, final = 0.0241518 5.99185e-12 Force max component initial, final = 0.0221947 4.3078e-12 Final line search alpha, max atom move = 1 4.3078e-12 Iterations, force evaluations = 974 1943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9182 | 4.9182 | 4.9182 | 0.0 | 84.32 Neigh | 0.041986 | 0.041986 | 0.041986 | 0.0 | 0.72 Comm | 0.16523 | 0.16523 | 0.16523 | 0.0 | 2.83 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.01 Modify | 0.0019009 | 0.0019009 | 0.0019009 | 0.0 | 0.03 Other | | 0.705 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1452243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452243 -10.731334 -10.731334 -4.0697317 3.5090532 -3.2636783 -12.45457 -10.731334 0 1452300 -10.731417 -10.731417 -0.16520563 -0.11589767 -0.13668144 -0.24303778 -10.731417 0 1452400 -10.731419 -10.731419 0.026530853 -0.002920086 -0.0015615801 0.084074226 -10.731419 0 1452500 -10.731419 -10.731419 0.047813968 0.092555324 0.12726441 -0.076377827 -10.731419 0 1452600 -10.731419 -10.731419 0.018965236 0.017157373 0.018070728 0.021667606 -10.731419 0 1452700 -10.731419 -10.731419 0.018597417 0.022136288 0.028416169 0.0052397957 -10.731419 0 1452800 -10.731419 -10.731419 4.6775451e-05 -9.5522233e-05 0.00017031195 6.5536638e-05 -10.731419 0 1452900 -10.731419 -10.731419 0.00010096598 3.4179255e-05 0.00017921962 8.9499068e-05 -10.731419 0 1452903 -10.731419 -10.731419 -3.2150454e-05 -1.993071e-05 -4.4531737e-05 -3.1988915e-05 -10.731419 0 Loop time of 3.96409 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7313344475 -10.7314189978 -10.7314189978 Force two-norm initial, final = 0.0358113 2.35628e-07 Force max component initial, final = 0.0327486 1.17078e-07 Final line search alpha, max atom move = 1 1.17078e-07 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4337 | 3.4337 | 3.4337 | 0.0 | 86.62 Neigh | 0.025613 | 0.025613 | 0.025613 | 0.0 | 0.65 Comm | 0.17876 | 0.17876 | 0.17876 | 0.0 | 4.51 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 0.03 Other | | 0.3244 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 1452903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452903 -10.734902 -10.734902 -5.3649144 4.6550998 -4.8403503 -15.909493 -10.734902 0 1453000 -10.735042 -10.735042 0.068694502 0.10709361 0.056192181 0.042797715 -10.735042 0 1453100 -10.735042 -10.735042 0.011419713 0.0035731988 0.01597596 0.01470998 -10.735042 0 1453200 -10.735042 -10.735042 0.00065131656 0.00067707679 0.00044984711 0.00082702578 -10.735042 0 1453265 -10.735042 -10.735042 -1.8385272e-07 5.6118386e-05 -5.5484402e-05 -1.1855427e-06 -10.735042 0 Loop time of 2.19172 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7349020196 -10.7350419722 -10.7350419722 Force two-norm initial, final = 0.0463197 2.6158e-07 Force max component initial, final = 0.041826 1.47488e-07 Final line search alpha, max atom move = 0.5 7.37442e-08 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8437 | 1.8437 | 1.8437 | 0.0 | 84.12 Neigh | 0.030066 | 0.030066 | 0.030066 | 0.0 | 1.37 Comm | 0.086807 | 0.086807 | 0.086807 | 0.0 | 3.96 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.03 Other | | 0.2304 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1453265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453265 -10.739089 -10.739089 -5.8170313 6.1231237 -5.4512784 -18.122939 -10.739089 0 1453300 -10.739257 -10.739257 -0.40796077 -1.9937822 1.6787254 -0.90882552 -10.739257 0 1453400 -10.739272 -10.739272 -0.39906536 -1.3221603 -0.0090409979 0.13400524 -10.739272 0 1453500 -10.739273 -10.739273 -0.028767066 0.032507497 0.033174561 -0.15198326 -10.739273 0 1453600 -10.739273 -10.739273 -0.015586279 -0.0099882049 -0.059061916 0.022291285 -10.739273 0 1453700 -10.739273 -10.739273 -0.019245432 -0.027973813 -0.02354661 -0.0062158731 -10.739273 0 1453800 -10.739273 -10.739273 -0.0031185761 -0.0044106058 -0.0049958385 5.0716149e-05 -10.739273 0 1453900 -10.739273 -10.739273 -0.0014929724 -0.0028536994 -0.0024136767 0.00078845905 -10.739273 0 1454000 -10.739273 -10.739273 -3.775005e-05 -4.1739973e-05 -5.4101009e-05 -1.7409168e-05 -10.739273 0 1454100 -10.739273 -10.739273 0.00010824231 0.00020796838 0.00012394542 -7.1868587e-06 -10.739273 0 1454103 -10.739273 -10.739273 -8.202292e-07 1.377182e-06 5.1624456e-06 -9.0003152e-06 -10.739273 0 Loop time of 5.04844 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7390890616 -10.7392734408 -10.7392734408 Force two-norm initial, final = 0.0533325 4.84434e-08 Force max component initial, final = 0.0476347 2.3658e-08 Final line search alpha, max atom move = 1 2.3658e-08 Iterations, force evaluations = 838 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3318 | 4.3318 | 4.3318 | 0.0 | 85.80 Neigh | 0.0064256 | 0.0064256 | 0.0064256 | 0.0 | 0.13 Comm | 0.14857 | 0.14857 | 0.14857 | 0.0 | 2.94 Output | 0.016623 | 0.016623 | 0.016623 | 0.0 | 0.33 Modify | 0.0016267 | 0.0016267 | 0.0016267 | 0.0 | 0.03 Other | | 0.5434 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1454103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454103 -10.743568 -10.743568 -6.0800639 7.1458083 -6.420362 -18.965638 -10.743568 0 1454200 -10.743767 -10.743767 -0.91513171 -1.5905791 -0.66837133 -0.48644475 -10.743767 0 1454300 -10.743772 -10.743772 -0.075877658 -0.11539568 -0.40496191 0.29272462 -10.743772 0 1454400 -10.743773 -10.743773 0.1306686 0.071671008 0.13899349 0.1813413 -10.743773 0 1454500 -10.743774 -10.743774 -0.0038203071 0.001177086 0.0022830873 -0.014921095 -10.743774 0 1454600 -10.743774 -10.743774 -0.0013465324 0.0052260439 -0.0030004186 -0.0062652226 -10.743774 0 1454700 -10.743774 -10.743774 0.00019694853 -0.0011467815 0.0016124115 0.00012521556 -10.743774 0 1454800 -10.743774 -10.743774 4.642072e-05 6.2215383e-05 -2.3685372e-06 7.9415314e-05 -10.743774 0 1454809 -10.743774 -10.743774 -8.9007737e-08 -1.5981062e-07 6.7557883e-08 -1.7477048e-07 -10.743774 0 Loop time of 4.28562 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7435684122 -10.7437735792 -10.7437735792 Force two-norm initial, final = 0.056961 4.94948e-08 Force max component initial, final = 0.0498378 9.16349e-09 Final line search alpha, max atom move = 0.5 4.58175e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6756 | 3.6756 | 3.6756 | 0.0 | 85.76 Neigh | 0.13037 | 0.13037 | 0.13037 | 0.0 | 3.04 Comm | 0.06663 | 0.06663 | 0.06663 | 0.0 | 1.55 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0013993 | 0.0013993 | 0.0013993 | 0.0 | 0.03 Other | | 0.4114 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1454809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454809 -10.747829 -10.747829 -5.8316344 7.7231011 -7.4553056 -17.762699 -10.747829 0 1454900 -10.748005 -10.748005 -0.42908448 -0.24181552 -0.26804659 -0.77739134 -10.748005 0 1455000 -10.74801 -10.74801 0.23058431 0.33354367 0.054774024 0.30343523 -10.74801 0 1455100 -10.748011 -10.748011 -0.084555923 -0.064907476 0.040893917 -0.22965421 -10.748011 0 1455200 -10.748012 -10.748012 0.020777853 0.021961121 0.071222581 -0.030850142 -10.748012 0 1455300 -10.748012 -10.748012 0.00018443388 0.00082977239 -0.00091394056 0.00063746981 -10.748012 0 1455354 -10.748012 -10.748012 6.3195486e-06 5.5748423e-06 4.6231519e-06 8.7606516e-06 -10.748012 0 Loop time of 3.31717 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7478289087 -10.7480120561 -10.7480120561 Force two-norm initial, final = 0.055528 5.65415e-08 Force max component initial, final = 0.0466655 2.30173e-08 Final line search alpha, max atom move = 1 2.30173e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8896 | 2.8896 | 2.8896 | 0.0 | 87.11 Neigh | 0.090679 | 0.090679 | 0.090679 | 0.0 | 2.73 Comm | 0.073079 | 0.073079 | 0.073079 | 0.0 | 2.20 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.021395 | 0.021395 | 0.021395 | 0.0 | 0.64 Other | | 0.2423 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455354 -10.751183 -10.751183 -4.2818645 8.4436979 -7.6797777 -13.609514 -10.751183 0 1455400 -10.751292 -10.751292 0.13830996 0.52344295 -0.12565948 0.017146417 -10.751292 0 1455500 -10.751294 -10.751294 -0.010361693 0.055374347 0.02087971 -0.10733914 -10.751294 0 1455600 -10.751294 -10.751294 -0.093267485 -0.14186355 0.071345853 -0.20928475 -10.751294 0 1455700 -10.751294 -10.751294 -0.04297947 -0.13936833 -0.12426612 0.13469604 -10.751294 0 1455800 -10.751295 -10.751295 -0.0055585534 0.0029877256 0.00081998647 -0.020483372 -10.751295 0 1455900 -10.751295 -10.751295 -0.0034516557 -0.0022950519 -0.0022385138 -0.0058214013 -10.751295 0 1456000 -10.751295 -10.751295 -0.0018437986 -0.0023079551 -0.001921344 -0.0013020967 -10.751295 0 1456020 -10.751295 -10.751295 0.00075747093 0.0011314807 0.0015522096 -0.00041127748 -10.751295 0 Loop time of 3.99635 on 1 procs for 666 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7511833312 -10.751294676 -10.751294676 Force two-norm initial, final = 0.0473621 5.19232e-06 Force max component initial, final = 0.0357464 4.07707e-06 Final line search alpha, max atom move = 1 4.07707e-06 Iterations, force evaluations = 666 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.356 | 3.356 | 3.356 | 0.0 | 83.98 Neigh | 0.041952 | 0.041952 | 0.041952 | 0.0 | 1.05 Comm | 0.16658 | 0.16658 | 0.16658 | 0.0 | 4.17 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0012739 | 0.0012739 | 0.0012739 | 0.0 | 0.03 Other | | 0.4303 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 1456020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456020 -10.752776 -10.752776 -1.9567199 8.1414265 -7.6374614 -6.3741247 -10.752776 0 1456100 -10.752806 -10.752806 -0.22273072 -0.61374834 -0.10381072 0.049366914 -10.752806 0 1456200 -10.752807 -10.752807 0.076704166 -0.084021403 0.25026341 0.063870493 -10.752807 0 1456300 -10.752807 -10.752807 -0.033490861 -0.012804596 -0.052100827 -0.035567159 -10.752807 0 1456400 -10.752807 -10.752807 0.014055557 0.0082487746 0.0080487063 0.025869189 -10.752807 0 1456500 -10.752807 -10.752807 0.022549353 0.020849328 0.029831046 0.016967687 -10.752807 0 1456600 -10.752807 -10.752807 0.00048177769 -0.0030528581 0.0011989241 0.0032992671 -10.752807 0 1456700 -10.752807 -10.752807 -0.0023554951 0.0033086235 -0.0082692624 -0.0021058463 -10.752807 0 1456800 -10.752807 -10.752807 6.7061925e-07 -0.0002144093 4.9183233e-05 0.00016723792 -10.752807 0 1456900 -10.752807 -10.752807 2.1392477e-07 -2.7553377e-05 0.0001931615 -0.00016496635 -10.752807 0 1457000 -10.752807 -10.752807 1.0772383e-05 -3.8725763e-05 -1.3863751e-06 7.2429286e-05 -10.752807 0 1457073 -10.752807 -10.752807 4.0466761e-06 7.4138262e-06 1.5219797e-06 3.2042225e-06 -10.752807 0 Loop time of 6.31982 on 1 procs for 1053 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7527757068 -10.7528068046 -10.7528068046 Force two-norm initial, final = 0.0340082 2.46708e-08 Force max component initial, final = 0.0213807 1.94641e-08 Final line search alpha, max atom move = 1 1.94641e-08 Iterations, force evaluations = 1053 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.376 | 5.376 | 5.376 | 0.0 | 85.07 Neigh | 0.019557 | 0.019557 | 0.019557 | 0.0 | 0.31 Comm | 0.15564 | 0.15564 | 0.15564 | 0.0 | 2.46 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.01 Modify | 0.018322 | 0.018322 | 0.018322 | 0.0 | 0.29 Other | | 0.7499 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1457073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457073 -10.751882 -10.751882 1.3972115 7.3719593 -7.0041529 3.8238281 -10.751882 0 1457100 -10.751897 -10.751897 0.11835888 0.12824785 -0.047930724 0.27475951 -10.751897 0 1457200 -10.751898 -10.751898 0.11122067 0.027445833 0.22784244 0.078373749 -10.751898 0 1457300 -10.751899 -10.751899 -0.027140334 -0.14259126 0.017896756 0.043273503 -10.751899 0 1457400 -10.751899 -10.751899 0.0037225145 -0.0038781597 0.0072693492 0.0077763541 -10.751899 0 1457500 -10.751899 -10.751899 -0.0012505234 -0.0010708572 -0.0007845067 -0.0018962064 -10.751899 0 1457600 -10.751899 -10.751899 -1.4585885e-06 -1.4664633e-05 1.1333702e-06 9.1554975e-06 -10.751899 0 1457627 -10.751899 -10.751899 -3.1570715e-05 -3.5420247e-05 -2.2464259e-05 -3.6827638e-05 -10.751899 0 Loop time of 3.3206 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7518820833 -10.7518986425 -10.7518986425 Force two-norm initial, final = 0.0286844 1.57141e-07 Force max component initial, final = 0.0193586 9.67073e-08 Final line search alpha, max atom move = 1 9.67073e-08 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8509 | 2.8509 | 2.8509 | 0.0 | 85.85 Neigh | 0.017398 | 0.017398 | 0.017398 | 0.0 | 0.52 Comm | 0.1586 | 0.1586 | 0.1586 | 0.0 | 4.78 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.021486 | 0.021486 | 0.021486 | 0.0 | 0.65 Other | | 0.272 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457627 -10.748203 -10.748203 5.2200018 5.8505661 -5.8291551 15.638594 -10.748203 0 1457700 -10.748334 -10.748334 -0.024809083 -0.18779309 0.56362092 -0.45025508 -10.748334 0 1457800 -10.748338 -10.748338 0.057099986 0.52897559 -0.30673531 -0.050940323 -10.748338 0 1457900 -10.748339 -10.748339 -0.041196029 -0.11372891 -0.11707005 0.10721088 -10.748339 0 1458000 -10.748339 -10.748339 -0.0058485416 -0.0061023289 -0.06022739 0.048784094 -10.748339 0 1458100 -10.748339 -10.748339 0.0025230309 0.0083464916 0.0013901385 -0.0021675374 -10.748339 0 1458200 -10.748339 -10.748339 -0.00091277609 -0.0013563031 -0.0020612705 0.00067924533 -10.748339 0 1458203 -10.748339 -10.748339 -0.00023800112 -0.00025545906 -0.00014102669 -0.00031751761 -10.748339 0 Loop time of 3.50777 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7482034713 -10.7483389733 -10.7483389733 Force two-norm initial, final = 0.0474195 1.25783e-06 Force max component initial, final = 0.0410685 8.33778e-07 Final line search alpha, max atom move = 1 8.33778e-07 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9594 | 2.9594 | 2.9594 | 0.0 | 84.37 Neigh | 0.06385 | 0.06385 | 0.06385 | 0.0 | 1.82 Comm | 0.06208 | 0.06208 | 0.06208 | 0.0 | 1.77 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.03 Other | | 0.4211 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1458203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458203 -10.742067 -10.742067 8.8059253 3.7887308 -4.3375053 26.96655 -10.742067 0 1458300 -10.742439 -10.742439 -0.17743327 -0.10236573 0.032052026 -0.46198609 -10.742439 0 1458400 -10.74244 -10.74244 -0.057906581 -0.010903142 -0.18564209 0.022825492 -10.74244 0 1458500 -10.74244 -10.74244 4.8244628e-05 -0.025179994 0.13641977 -0.11109504 -10.74244 0 1458600 -10.74244 -10.74244 -0.00070325933 -0.0039671756 -0.0056682633 0.0075256609 -10.74244 0 1458700 -10.74244 -10.74244 -0.0038737917 -0.0061321927 -0.0044149934 -0.001074189 -10.74244 0 1458800 -10.74244 -10.74244 -0.00032908084 -0.00081264197 0.00080330701 -0.00097790757 -10.74244 0 1458900 -10.74244 -10.74244 5.9298844e-05 0.00032661639 -9.0189235e-07 -0.00014781796 -10.74244 0 1459000 -10.74244 -10.74244 0.00011068528 -6.3109684e-05 0.00014581453 0.00024935099 -10.74244 0 1459087 -10.74244 -10.74244 2.8651073e-05 3.9465033e-05 -4.0531284e-06 5.0541315e-05 -10.74244 0 Loop time of 5.3564 on 1 procs for 884 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7420674593 -10.7424398713 -10.7424398713 Force two-norm initial, final = 0.0742024 1.697e-07 Force max component initial, final = 0.0708295 1.32737e-07 Final line search alpha, max atom move = 1 1.32737e-07 Iterations, force evaluations = 884 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4332 | 4.4332 | 4.4332 | 0.0 | 82.76 Neigh | 0.030283 | 0.030283 | 0.030283 | 0.0 | 0.57 Comm | 0.24827 | 0.24827 | 0.24827 | 0.0 | 4.63 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.00 Modify | 0.0016916 | 0.0016916 | 0.0016916 | 0.0 | 0.03 Other | | 0.6427 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459087 -10.734296 -10.734296 11.509107 1.5863936 -2.8370633 35.77799 -10.734296 0 1459100 -10.7348 -10.7348 -2.6556912 -3.777441 -6.079035 1.8894025 -10.7348 0 1459200 -10.734922 -10.734922 0.15922655 0.10479468 0.17671838 0.19616658 -10.734922 0 1459300 -10.734923 -10.734923 0.0026883832 0.001469251 0.0021583695 0.004437529 -10.734923 0 1459400 -10.734923 -10.734923 0.0020944858 -0.00025289724 -0.007225804 0.013762159 -10.734923 0 1459500 -10.734923 -10.734923 0.0013349609 0.0026505163 0.002451848 -0.0010974815 -10.734923 0 1459600 -10.734923 -10.734923 0.00051939428 0.0013755001 0.0023917635 -0.0022090807 -10.734923 0 1459638 -10.734923 -10.734923 0.00037173385 0.00077966136 0.00042460532 -8.9065129e-05 -10.734923 0 Loop time of 3.37126 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7342957171 -10.7349228811 -10.7349228811 Force two-norm initial, final = 0.0967204 2.43152e-06 Force max component initial, final = 0.0940024 2.04953e-06 Final line search alpha, max atom move = 1 2.04953e-06 Iterations, force evaluations = 551 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7574 | 2.7574 | 2.7574 | 0.0 | 81.79 Neigh | 0.054908 | 0.054908 | 0.054908 | 0.0 | 1.63 Comm | 0.16323 | 0.16323 | 0.16323 | 0.0 | 4.84 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.037766 | 0.037766 | 0.037766 | 0.0 | 1.12 Other | | 0.3577 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1459638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459638 -10.725834 -10.725834 13.020273 -0.35397997 -1.571269 40.986068 -10.725834 0 1459700 -10.726617 -10.726617 0.76369319 2.2245997 0.44038918 -0.3739093 -10.726617 0 1459800 -10.726631 -10.726631 -0.036696602 -0.098130101 -0.12427617 0.11231646 -10.726631 0 1459900 -10.726632 -10.726632 0.01664309 0.036448973 0.029445562 -0.015965265 -10.726632 0 1460000 -10.726632 -10.726632 -0.024860449 -0.038215327 -0.039414428 0.0030484092 -10.726632 0 1460100 -10.726632 -10.726632 1.0908918e-05 -0.00046055576 -0.00061749779 0.0011107803 -10.726632 0 1460200 -10.726632 -10.726632 6.5994288e-07 5.9520878e-07 4.201196e-07 9.6450024e-07 -10.726632 0 Loop time of 3.42938 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 = -10.7258338532 -10.7266315863 -10.7266315863 Force two-norm initial, final = 0.110417 4.1308e-09 Force max component initial, final = 0.107731 2.5349e-09 Final line search alpha, max atom move = 1 2.5349e-09 Iterations, force evaluations = 562 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8491 | 2.8491 | 2.8491 | 0.0 | 83.08 Neigh | 0.090357 | 0.090357 | 0.090357 | 0.0 | 2.63 Comm | 0.15941 | 0.15941 | 0.15941 | 0.0 | 4.65 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.03 Other | | 0.3292 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 1460200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460200 -10.71745 -10.71745 13.29153 -1.8815801 -0.81611441 42.572285 -10.71745 0 1460300 -10.71829 -10.71829 0.010220373 -1.3122418 0.62599929 0.71690361 -10.71829 0 1460400 -10.718293 -10.718293 -0.075296312 -0.11463034 -0.010095053 -0.10116354 -10.718293 0 1460500 -10.718293 -10.718293 -0.038460551 -0.040618392 -0.014908276 -0.059854985 -10.718293 0 1460600 -10.718293 -10.718293 0.012705517 -0.010588521 0.044532535 0.0041725355 -10.718293 0 1460700 -10.718293 -10.718293 6.0922779e-05 -0.00023190846 0.00065947336 -0.00024479657 -10.718293 0 1460800 -10.718293 -10.718293 -1.214964e-05 1.6375267e-05 0.001856656 -0.0019094802 -10.718293 0 1460900 -10.718293 -10.718293 -2.383781e-05 0.00010115224 -3.9655374e-06 -0.00016870013 -10.718293 0 1460914 -10.718293 -10.718293 1.3446016e-05 1.9516067e-05 4.9356778e-08 2.0772625e-05 -10.718293 0 Loop time of 4.36079 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 = -10.7174498071 -10.7182929906 -10.7182929906 Force two-norm initial, final = 0.114709 1.06882e-07 Force max component initial, final = 0.111955 5.46226e-08 Final line search alpha, max atom move = 1 5.46226e-08 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6551 | 3.6551 | 3.6551 | 0.0 | 83.82 Neigh | 0.070118 | 0.070118 | 0.070118 | 0.0 | 1.61 Comm | 0.16502 | 0.16502 | 0.16502 | 0.0 | 3.78 Output | 0.020645 | 0.020645 | 0.020645 | 0.0 | 0.47 Modify | 0.0013769 | 0.0013769 | 0.0013769 | 0.0 | 0.03 Other | | 0.4486 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 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 : 1460914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460914 -10.709638 -10.709638 12.78608 -2.7617261 -0.23796948 41.357936 -10.709638 0 1461000 -10.710413 -10.710413 0.28058131 -0.21450328 0.48144628 0.57480092 -10.710413 0 1461100 -10.710423 -10.710423 -0.13323056 0.082752164 -0.37861224 -0.1038316 -10.710423 0 1461200 -10.710424 -10.710424 0.029209294 -0.20351018 0.0021977814 0.28894028 -10.710424 0 1461300 -10.710425 -10.710425 0.16981146 0.058935662 0.32483635 0.12566235 -10.710425 0 1461400 -10.710425 -10.710425 -0.027777398 -0.016411101 -0.032674545 -0.034246548 -10.710425 0 1461500 -10.710425 -10.710425 0.0081122424 0.036495709 -0.022834606 0.010675624 -10.710425 0 1461600 -10.710425 -10.710425 0.010941253 0.041388237 -0.004669957 -0.00389452 -10.710425 0 1461700 -10.710425 -10.710425 0.00033446363 4.3889573e-05 5.5722979e-05 0.00090377834 -10.710425 0 1461800 -10.710425 -10.710425 0.00012233449 -0.00047359388 0.00014407047 0.0006965269 -10.710425 0 1461892 -10.710425 -10.710425 -3.5375511e-05 -9.6841148e-06 -2.0060144e-05 -7.6382274e-05 -10.710425 0 Loop time of 5.95441 on 1 procs for 978 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7096377775 -10.7104247653 -10.7104247653 Force two-norm initial, final = 0.111534 2.10509e-07 Force max component initial, final = 0.108819 2.00962e-07 Final line search alpha, max atom move = 1 2.00962e-07 Iterations, force evaluations = 978 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.065 | 5.065 | 5.065 | 0.0 | 85.06 Neigh | 0.118 | 0.118 | 0.118 | 0.0 | 1.98 Comm | 0.16215 | 0.16215 | 0.16215 | 0.0 | 2.72 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.01 Modify | 0.0018885 | 0.0018885 | 0.0018885 | 0.0 | 0.03 Other | | 0.607 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 28 Dangerous builds = 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 : 1461892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461892 -10.702664 -10.702664 11.604732 -3.5897109 0.26686579 38.13704 -10.702664 0 1461900 -10.703118 -10.703118 -4.1229007 -8.3833579 -6.7968214 2.8114771 -10.703118 0 1462000 -10.703333 -10.703333 0.18869004 0.069974977 0.084971269 0.41112387 -10.703333 0 1462100 -10.703338 -10.703338 0.00881591 0.035986877 0.068738544 -0.078277691 -10.703338 0 1462200 -10.703338 -10.703338 0.013399014 -0.023202958 0.0011587599 0.062241241 -10.703338 0 1462300 -10.703338 -10.703338 0.00033717752 -0.00010729289 -0.0010324804 0.0021513058 -10.703338 0 1462400 -10.703338 -10.703338 -5.5069246e-06 2.8694405e-06 -1.3986687e-06 -1.7991546e-05 -10.703338 0 1462438 -10.703338 -10.703338 5.0797264e-06 1.2837375e-05 8.5715808e-06 -6.1697763e-06 -10.703338 0 Loop time of 3.39294 on 1 procs for 546 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7026639227 -10.7033377071 -10.7033377071 Force two-norm initial, final = 0.103053 4.50581e-08 Force max component initial, final = 0.100397 3.38158e-08 Final line search alpha, max atom move = 1 3.38158e-08 Iterations, force evaluations = 546 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8962 | 2.8962 | 2.8962 | 0.0 | 85.36 Neigh | 0.036026 | 0.036026 | 0.036026 | 0.0 | 1.06 Comm | 0.057557 | 0.057557 | 0.057557 | 0.0 | 1.70 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.03 Other | | 0.4018 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 29 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462438 -10.696671 -10.696671 10.465993 -3.223975 0.47901811 34.142935 -10.696671 0 1462500 -10.697191 -10.697191 0.2345776 0.25906326 0.21295314 0.23171641 -10.697191 0 1462600 -10.697203 -10.697203 -0.086947075 -0.10274076 -0.16023251 0.0021320524 -10.697203 0 1462700 -10.697203 -10.697203 -0.0002735285 0.002768531 -0.0035190391 -7.0077434e-05 -10.697203 0 1462800 -10.697203 -10.697203 0.0046546219 0.0057990192 0.0060412168 0.0021236296 -10.697203 0 1462900 -10.697203 -10.697203 -0.0015639352 0.0025618816 -0.0049058292 -0.0023478579 -10.697203 0 1463000 -10.697203 -10.697203 -8.162293e-05 0.0037370821 -0.0037229959 -0.00025895502 -10.697203 0 1463100 -10.697203 -10.697203 0.00010305245 0.00033567732 -0.00014743024 0.00012091027 -10.697203 0 1463200 -10.697203 -10.697203 1.1364749e-05 2.5059699e-05 2.0921446e-05 -1.1886898e-05 -10.697203 0 1463300 -10.697203 -10.697203 -1.1220599e-08 7.8064249e-08 3.9376208e-08 -1.5110225e-07 -10.697203 0 1463400 -10.697203 -10.697203 -1.5556984e-08 3.2022753e-08 2.000243e-09 -8.0693947e-08 -10.697203 0 1463441 -10.697203 -10.697203 -1.781592e-08 8.199821e-09 9.1363216e-09 -7.0783902e-08 -10.697203 0 Loop time of 6.10225 on 1 procs for 1003 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6966707396 -10.6972027562 -10.6972027562 Force two-norm initial, final = 0.0922364 1.91091e-10 Force max component initial, final = 0.089929 1.86435e-10 Final line search alpha, max atom move = 1 1.86435e-10 Iterations, force evaluations = 1003 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2984 | 5.2984 | 5.2984 | 0.0 | 86.83 Neigh | 0.10927 | 0.10927 | 0.10927 | 0.0 | 1.79 Comm | 0.17525 | 0.17525 | 0.17525 | 0.0 | 2.87 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.01 Modify | 0.0019999 | 0.0019999 | 0.0019999 | 0.0 | 0.03 Other | | 0.517 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1463441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463441 -10.691667 -10.691667 8.7847105 -2.9401037 0.49407807 28.800157 -10.691667 0 1463500 -10.692043 -10.692043 0.19966523 0.26851451 -0.97576563 1.3062468 -10.692043 0 1463600 -10.692054 -10.692054 0.027234629 0.024258652 0.01938317 0.038062064 -10.692054 0 1463700 -10.692054 -10.692054 0.010566675 -0.0032269818 0.022157476 0.012769531 -10.692054 0 1463800 -10.692054 -10.692054 0.0085193919 0.0064050613 0.0070569232 0.012096191 -10.692054 0 1463900 -10.692054 -10.692054 0.00052524592 0.0013177782 0.0011274684 -0.00086950887 -10.692054 0 1464000 -10.692054 -10.692054 -0.00026730868 -0.00075897383 -0.00010704628 6.4094073e-05 -10.692054 0 1464100 -10.692054 -10.692054 6.3638974e-05 -5.0897516e-05 0.00022719956 1.4614882e-05 -10.692054 0 1464147 -10.692054 -10.692054 -4.5766634e-07 -6.8715025e-07 -1.4234284e-06 7.3757966e-07 -10.692054 0 Loop time of 4.28962 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6916665436 -10.6920536267 -10.6920536267 Force two-norm initial, final = 0.0778897 1.34533e-07 Force max component initial, final = 0.0758925 2.37022e-08 Final line search alpha, max atom move = 0.5 1.18511e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6383 | 3.6383 | 3.6383 | 0.0 | 84.82 Neigh | 0.04963 | 0.04963 | 0.04963 | 0.0 | 1.16 Comm | 0.14401 | 0.14401 | 0.14401 | 0.0 | 3.36 Output | 0.02068 | 0.02068 | 0.02068 | 0.0 | 0.48 Modify | 0.001348 | 0.001348 | 0.001348 | 0.0 | 0.03 Other | | 0.4356 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464147 -10.687633 -10.687633 7.1483848 -2.5456922 0.47259589 23.518251 -10.687633 0 1464200 -10.687885 -10.687885 -0.87024534 -0.6148274 -1.2754726 -0.72043599 -10.687885 0 1464300 -10.687894 -10.687894 -0.16793672 -0.23067397 -0.14604143 -0.12709475 -10.687894 0 1464400 -10.687894 -10.687894 0.044176845 -0.039486801 0.16770809 0.0043092482 -10.687894 0 1464500 -10.687894 -10.687894 -0.093096728 -0.0097555397 -0.052736043 -0.2167986 -10.687894 0 1464600 -10.687894 -10.687894 -0.012967887 -0.01972825 -0.020543974 0.0013685631 -10.687894 0 1464700 -10.687894 -10.687894 -0.0070091768 -0.0082825467 -0.0066171694 -0.0061278142 -10.687894 0 1464800 -10.687894 -10.687894 -0.0074489675 -0.0070261887 -0.0028889841 -0.01243173 -10.687894 0 1464900 -10.687894 -10.687894 0.00090876895 0.0012669205 -0.0012098824 0.0026692688 -10.687894 0 1465000 -10.687894 -10.687894 -9.7866244e-05 0.0001830692 0.00012831338 -0.00060498131 -10.687894 0 1465100 -10.687894 -10.687894 -2.3894415e-05 -0.00063589214 5.8431103e-05 0.0005057778 -10.687894 0 1465200 -10.687894 -10.687894 1.7128163e-05 6.4138072e-05 7.3285185e-06 -2.0082102e-05 -10.687894 0 1465204 -10.687894 -10.687894 -7.4647752e-07 -6.2868138e-07 -9.4007809e-07 -6.7067308e-07 -10.687894 0 Loop time of 6.39129 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6876325252 -10.6878944649 -10.6878944649 Force two-norm initial, final = 0.0636553 7.54526e-08 Force max component initial, final = 0.0619999 1.85102e-08 Final line search alpha, max atom move = 0.5 9.25509e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2631 | 5.2631 | 5.2631 | 0.0 | 82.35 Neigh | 0.047257 | 0.047257 | 0.047257 | 0.0 | 0.74 Comm | 0.2459 | 0.2459 | 0.2459 | 0.0 | 3.85 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.01 Modify | 0.0020425 | 0.0020425 | 0.0020425 | 0.0 | 0.03 Other | | 0.8327 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465204 -10.68453 -10.68453 5.3271257 -2.2594692 0.39224237 17.848604 -10.68453 0 1465300 -10.684683 -10.684683 0.22393337 -0.37004876 0.37244855 0.66940033 -10.684683 0 1465400 -10.684686 -10.684686 0.073189161 0.24521419 0.31107842 -0.33672513 -10.684686 0 1465500 -10.684686 -10.684686 0.046386472 0.11704827 0.12307219 -0.10096105 -10.684686 0 1465600 -10.684686 -10.684686 -0.010185131 0.0017357015 -0.011725453 -0.020565642 -10.684686 0 1465700 -10.684686 -10.684686 0.0021250305 0.002532599 0.0015613188 0.0022811737 -10.684686 0 1465800 -10.684686 -10.684686 -0.00040605541 -0.00028594775 -0.00024346637 -0.0006887521 -10.684686 0 1465900 -10.684686 -10.684686 0.00011895952 -4.4736431e-05 9.5746176e-05 0.00030586881 -10.684686 0 1465910 -10.684686 -10.684686 -1.8573421e-07 -5.8635124e-07 4.640341e-08 -1.7254787e-08 -10.684686 0 Loop time of 4.23977 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6845302446 -10.6846862316 -10.6846862316 Force two-norm initial, final = 0.0484451 9.49686e-08 Force max component initial, final = 0.0470696 2.15907e-08 Final line search alpha, max atom move = 0.5 1.07953e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5479 | 3.5479 | 3.5479 | 0.0 | 83.68 Neigh | 0.0054159 | 0.0054159 | 0.0054159 | 0.0 | 0.13 Comm | 0.18031 | 0.18031 | 0.18031 | 0.0 | 4.25 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.03 Other | | 0.5046 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 1465910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465910 -10.682309 -10.682309 4.1622341 -1.1763877 0.45369247 13.209397 -10.682309 0 1466000 -10.682391 -10.682391 -0.051445022 0.093183268 -0.047949368 -0.19956896 -10.682391 0 1466100 -10.682393 -10.682393 0.028242517 0.27680119 -0.0027486608 -0.18932498 -10.682393 0 1466200 -10.682394 -10.682394 -0.18910169 -0.10310193 -0.21270753 -0.25149561 -10.682394 0 1466300 -10.682394 -10.682394 0.0068865187 0.02224727 0.058660001 -0.060247715 -10.682394 0 1466400 -10.682394 -10.682394 -0.00037082135 -0.00071650443 -0.001715026 0.0013190664 -10.682394 0 1466500 -10.682394 -10.682394 0.00025091396 0.00079185752 0.0031209127 -0.0031600283 -10.682394 0 1466555 -10.682394 -10.682394 4.8994694e-05 -0.00010135643 -0.00016811873 0.00041645925 -10.682394 0 Loop time of 3.90781 on 1 procs for 645 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6823086258 -10.6823940862 -10.6823940862 Force two-norm initial, final = 0.0357106 1.21923e-06 Force max component initial, final = 0.0348446 1.09858e-06 Final line search alpha, max atom move = 1 1.09858e-06 Iterations, force evaluations = 645 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2898 | 3.2898 | 3.2898 | 0.0 | 84.18 Neigh | 0.049672 | 0.049672 | 0.049672 | 0.0 | 1.27 Comm | 0.14174 | 0.14174 | 0.14174 | 0.0 | 3.63 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.03 Other | | 0.4252 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466555 -10.680942 -10.680942 2.3414884 -1.1382091 0.14503256 8.0176417 -10.680942 0 1466600 -10.680974 -10.680974 -0.0055254475 -0.3802325 0.018043711 0.34561245 -10.680974 0 1466700 -10.680975 -10.680975 0.0013910673 -0.00938321 -0.033474701 0.047031113 -10.680975 0 1466800 -10.680975 -10.680975 0.0013593259 -0.0026947493 0.0057794341 0.00099329294 -10.680975 0 1466900 -10.680975 -10.680975 3.2281866e-05 -4.2664077e-05 4.2819028e-05 9.6690646e-05 -10.680975 0 1466915 -10.680975 -10.680975 -6.5220891e-07 -3.0749419e-05 3.6803287e-05 -8.0104943e-06 -10.680975 0 Loop time of 2.14546 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6809421055 -10.6809747077 -10.6809747077 Force two-norm initial, final = 0.0218012 1.81444e-07 Force max component initial, final = 0.0211539 9.71129e-08 Final line search alpha, max atom move = 0.5 4.85564e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8829 | 1.8829 | 1.8829 | 0.0 | 87.76 Neigh | 0.0021448 | 0.0021448 | 0.0021448 | 0.0 | 0.10 Comm | 0.065862 | 0.065862 | 0.065862 | 0.0 | 3.07 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.03 Other | | 0.1937 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 1466915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466915 -10.680409 -10.680409 0.8582371 -0.5873187 0.036969387 3.1250606 -10.680409 0 1467000 -10.680414 -10.680414 0.016366454 0.053755114 0.0035166695 -0.0081724222 -10.680414 0 1467100 -10.680414 -10.680414 -0.026564136 -0.023600603 -0.038091406 -0.018000399 -10.680414 0 1467200 -10.680414 -10.680414 0.0094631575 -0.010537631 0.013135646 0.025791457 -10.680414 0 1467300 -10.680414 -10.680414 0.0031233237 0.0051714617 -0.010951498 0.015150007 -10.680414 0 1467400 -10.680414 -10.680414 0.0031421625 -0.0045236717 -0.0038610801 0.017811239 -10.680414 0 1467500 -10.680414 -10.680414 0.0018061216 -0.0059063376 0.0033886838 0.0079360186 -10.680414 0 1467600 -10.680414 -10.680414 0.00052169987 -0.0018650224 0.0024979157 0.00093220627 -10.680414 0 1467700 -10.680414 -10.680414 -0.0008210732 7.164889e-05 0.000941245 -0.0034761135 -10.680414 0 1467800 -10.680414 -10.680414 -0.00027190457 -0.00040345263 -0.00039454442 -1.7716675e-05 -10.680414 0 1467900 -10.680414 -10.680414 6.6003197e-06 -3.0803566e-05 1.7125489e-05 3.3479037e-05 -10.680414 0 1467965 -10.680414 -10.680414 2.3578641e-06 -6.0916417e-07 1.4006195e-05 -6.323438e-06 -10.680414 0 Loop time of 6.27603 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6804085628 -10.6804142675 -10.6804142675 Force two-norm initial, final = 0.00857969 5.54479e-08 Force max component initial, final = 0.00824623 3.69602e-08 Final line search alpha, max atom move = 1 3.69602e-08 Iterations, force evaluations = 1050 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4854 | 5.4854 | 5.4854 | 0.0 | 87.40 Neigh | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.02 Comm | 0.22058 | 0.22058 | 0.22058 | 0.0 | 3.51 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.01 Modify | 0.038798 | 0.038798 | 0.038798 | 0.0 | 0.62 Other | | 0.5299 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 1467965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467965 -10.680693 -10.680693 -0.37348542 0.37145271 0.033044923 -1.5249539 -10.680693 0 1468000 -10.680695 -10.680695 -0.0051301885 -0.085240476 0.22068755 -0.15083764 -10.680695 0 1468100 -10.680695 -10.680695 0.0036086515 0.010941207 0.013635039 -0.013750291 -10.680695 0 1468200 -10.680695 -10.680695 0.014938225 0.017319861 0.014022492 0.013472321 -10.680695 0 1468300 -10.680695 -10.680695 0.0017758358 -0.0070095711 0.0012808231 0.011056255 -10.680695 0 1468400 -10.680695 -10.680695 -0.00054683893 -0.0012615058 0.00056981064 -0.00094882164 -10.680695 0 1468500 -10.680695 -10.680695 -0.00014995688 -0.00030136622 8.188984e-05 -0.00023039426 -10.680695 0 1468600 -10.680695 -10.680695 -2.5204659e-06 -4.5257096e-06 4.047505e-07 -3.4404385e-06 -10.680695 0 1468625 -10.680695 -10.680695 1.3158439e-07 1.5289438e-07 8.1122183e-08 1.6073661e-07 -10.680695 0 Loop time of 3.91011 on 1 procs for 660 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6806930584 -10.6806950638 -10.6806950638 Force two-norm initial, final = 0.00427311 6.98803e-10 Force max component initial, final = 0.00402415 4.24163e-10 Final line search alpha, max atom move = 1 4.24163e-10 Iterations, force evaluations = 660 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3449 | 3.3449 | 3.3449 | 0.0 | 85.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12121 | 0.12121 | 0.12121 | 0.0 | 3.10 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.03 Other | | 0.4426 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468625 -10.681815 -10.681815 -1.5973671 0.93951643 0.080362761 -5.8119804 -10.681815 0 1468700 -10.681833 -10.681833 0.13163733 0.0024799947 0.14458252 0.24784949 -10.681833 0 1468800 -10.681834 -10.681834 -0.12129001 -0.13448319 -0.11971762 -0.10966924 -10.681834 0 1468900 -10.681834 -10.681834 0.016097271 -0.014356338 0.014774062 0.047874091 -10.681834 0 1469000 -10.681834 -10.681834 -0.0044472576 -0.0060752169 0.0028090435 -0.010075599 -10.681834 0 1469100 -10.681834 -10.681834 0.010595222 0.0097487213 0.0019932198 0.020043724 -10.681834 0 1469200 -10.681834 -10.681834 -0.01282292 -0.0060686285 -0.017099753 -0.015300378 -10.681834 0 1469300 -10.681834 -10.681834 0.00053776528 0.00075913372 0.00052807135 0.00032609077 -10.681834 0 1469321 -10.681834 -10.681834 -8.6260306e-05 -0.00012190341 -0.0001901788 5.3301291e-05 -10.681834 0 Loop time of 4.13971 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.681814534 -10.6818337311 -10.6818337311 Force two-norm initial, final = 0.0158809 6.29586e-07 Force max component initial, final = 0.0153367 5.01804e-07 Final line search alpha, max atom move = 1 5.01804e-07 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7388 | 3.7388 | 3.7388 | 0.0 | 90.31 Neigh | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.03 Comm | 0.12277 | 0.12277 | 0.12277 | 0.0 | 2.97 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.03 Other | | 0.2755 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469321 -10.683779 -10.683779 -3.1906982 1.0808896 -0.14797063 -10.505014 -10.683779 0 1469400 -10.683838 -10.683838 0.052967 0.070439288 0.011774567 0.076687147 -10.683838 0 1469500 -10.68384 -10.68384 -0.0086460197 -0.0039367756 -0.01817698 -0.0038243035 -10.68384 0 1469600 -10.68384 -10.68384 -0.02339041 -0.024378443 -0.02451262 -0.021280168 -10.68384 0 1469664 -10.68384 -10.68384 0.00016251793 7.7837621e-05 0.00021798947 0.00019172669 -10.68384 0 Loop time of 2.05239 on 1 procs for 343 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6837791647 -10.6838401137 -10.6838401137 Force two-norm initial, final = 0.0284546 8.512e-07 Force max component initial, final = 0.0277182 5.75091e-07 Final line search alpha, max atom move = 1 5.75091e-07 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6919 | 1.6919 | 1.6919 | 0.0 | 82.44 Neigh | 0.024694 | 0.024694 | 0.024694 | 0.0 | 1.20 Comm | 0.10625 | 0.10625 | 0.10625 | 0.0 | 5.18 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.016959 | 0.016959 | 0.016959 | 0.0 | 0.83 Other | | 0.2124 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 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 : 1469664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469664 -10.686624 -10.686624 -4.7766314 1.4764572 -0.40733004 -15.399021 -10.686624 0 1469700 -10.686735 -10.686735 -0.93824604 -0.78876586 -1.7717026 -0.2542697 -10.686735 0 1469800 -10.686747 -10.686747 -0.7524994 -0.9709925 -0.38685828 -0.89964742 -10.686747 0 1469900 -10.68675 -10.68675 -0.50727546 -0.48755999 -0.54353294 -0.49073346 -10.68675 0 1470000 -10.686751 -10.686751 -0.091531541 -0.080975403 -0.15074929 -0.042869929 -10.686751 0 1470100 -10.686751 -10.686751 -0.012105923 0.040516304 -0.088838457 0.012004383 -10.686751 0 1470200 -10.686751 -10.686751 -0.013422196 -0.018212689 -0.011124459 -0.010929441 -10.686751 0 1470300 -10.686751 -10.686751 -0.0046722419 -0.0082025102 -0.0057253772 -8.8838378e-05 -10.686751 0 1470400 -10.686751 -10.686751 -0.0012009418 -0.00151294 -0.0015211123 -0.00056877315 -10.686751 0 1470500 -10.686751 -10.686751 -0.0055665662 -0.0063906265 -0.0038956606 -0.0064134114 -10.686751 0 1470600 -10.686751 -10.686751 -0.00070126881 -0.00044234197 -0.00010371556 -0.0015577489 -10.686751 0 1470700 -10.686751 -10.686751 -3.7594432e-05 3.41696e-05 -2.5103168e-05 -0.00012184973 -10.686751 0 1470724 -10.686751 -10.686751 1.2103869e-07 -6.0734921e-07 -2.0510011e-06 3.0214664e-06 -10.686751 0 Loop time of 6.29763 on 1 procs for 1060 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6866244912 -10.6867510452 -10.6867510452 Force two-norm initial, final = 0.041638 4.18072e-08 Force max component initial, final = 0.0406243 9.64991e-09 Final line search alpha, max atom move = 0.5 4.82496e-09 Iterations, force evaluations = 1060 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4312 | 5.4312 | 5.4312 | 0.0 | 86.24 Neigh | 0.027719 | 0.027719 | 0.027719 | 0.0 | 0.44 Comm | 0.15616 | 0.15616 | 0.15616 | 0.0 | 2.48 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.01 Modify | 0.0020516 | 0.0020516 | 0.0020516 | 0.0 | 0.03 Other | | 0.6802 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 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 : 1470724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470724 -10.690379 -10.690379 -6.2296951 1.9300264 -0.4911807 -20.127931 -10.690379 0 1470800 -10.690584 -10.690584 -0.18285688 -0.91214745 -0.47541639 0.83899321 -10.690584 0 1470900 -10.690592 -10.690592 0.21735704 -0.065799068 0.83185663 -0.11398644 -10.690592 0 1471000 -10.690594 -10.690594 -0.045014561 0.11724028 -0.12955843 -0.12272553 -10.690594 0 1471100 -10.690594 -10.690594 -0.02763839 -0.0067988594 -0.028878244 -0.047238066 -10.690594 0 1471200 -10.690594 -10.690594 -0.0038102387 -0.00059798866 0.0041541072 -0.014986835 -10.690594 0 1471300 -10.690594 -10.690594 0.0030931913 0.0065441939 0.012025405 -0.0092900247 -10.690594 0 1471400 -10.690594 -10.690594 0.0013333989 0.0025744587 0.0011359864 0.00028975159 -10.690594 0 1471417 -10.690594 -10.690594 -0.00017414428 -0.00053246751 -0.00016410213 0.00017413681 -10.690594 0 Loop time of 4.17178 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6903787273 -10.6905941797 -10.6905941797 Force two-norm initial, final = 0.0543897 1.58471e-06 Force max component initial, final = 0.0530861 1.40384e-06 Final line search alpha, max atom move = 1 1.40384e-06 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4153 | 3.4153 | 3.4153 | 0.0 | 81.87 Neigh | 0.062736 | 0.062736 | 0.062736 | 0.0 | 1.50 Comm | 0.1232 | 0.1232 | 0.1232 | 0.0 | 2.95 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0013328 | 0.0013328 | 0.0013328 | 0.0 | 0.03 Other | | 0.5689 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 18 Dangerous builds = 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 : 1471417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471417 -10.695087 -10.695087 -7.5631015 2.2538379 -0.52892471 -24.414218 -10.695087 0 1471500 -10.695405 -10.695405 -1.0633137 -1.305478 -0.25433549 -1.6301277 -10.695405 0 1471600 -10.695408 -10.695408 0.032701333 0.013918126 0.069898846 0.014287026 -10.695408 0 1471700 -10.695408 -10.695408 -0.0043453473 0.012167902 -0.0074147857 -0.017789158 -10.695408 0 1471800 -10.695408 -10.695408 0.0055910978 0.0068867226 0.0052183816 0.0046681891 -10.695408 0 1471900 -10.695408 -10.695408 -0.00013692276 6.0761812e-05 -4.0343235e-05 -0.00043118687 -10.695408 0 1471909 -10.695408 -10.695408 0.00019386912 7.4142654e-05 0.00016160073 0.00034586397 -10.695408 0 Loop time of 2.98812 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6950873836 -10.6954084836 -10.6954084836 Force two-norm initial, final = 0.0659469 1.152e-06 Force max component initial, final = 0.0643696 9.11889e-07 Final line search alpha, max atom move = 1 9.11889e-07 Iterations, force evaluations = 492 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6147 | 2.6147 | 2.6147 | 0.0 | 87.50 Neigh | 0.072605 | 0.072605 | 0.072605 | 0.0 | 2.43 Comm | 0.075459 | 0.075459 | 0.075459 | 0.0 | 2.53 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.03 Other | | 0.2242 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471909 -10.700763 -10.700763 -8.6260387 2.5773989 -0.41429402 -28.041221 -10.700763 0 1472000 -10.701197 -10.701197 0.19102632 -0.16691568 -0.43161534 1.17161 -10.701197 0 1472100 -10.701199 -10.701199 -0.061685133 -0.037598939 -0.044717791 -0.10273867 -10.701199 0 1472200 -10.701199 -10.701199 -0.019401396 0.12587439 -0.061023056 -0.12305553 -10.701199 0 1472300 -10.701199 -10.701199 -0.040206811 -0.085412244 -0.11441095 0.079202755 -10.701199 0 1472400 -10.701199 -10.701199 0.0018598702 0.0026983481 0.0012868193 0.0015944433 -10.701199 0 1472500 -10.701199 -10.701199 -3.9394386e-05 -0.00024203014 4.4375913e-05 7.9471067e-05 -10.701199 0 1472600 -10.701199 -10.701199 -2.1006919e-06 7.1874122e-05 -1.4475806e-06 -7.6728617e-05 -10.701199 0 1472601 -10.701199 -10.701199 -0.00015006235 -8.4028008e-05 -0.00030011524 -6.6043801e-05 -10.701199 0 Loop time of 4.19243 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7007634318 -10.7011993751 -10.7011993751 Force two-norm initial, final = 0.0757651 8.4145e-07 Force max component initial, final = 0.073903 7.9065e-07 Final line search alpha, max atom move = 1 7.9065e-07 Iterations, force evaluations = 692 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6901 | 3.6901 | 3.6901 | 0.0 | 88.02 Neigh | 0.054445 | 0.054445 | 0.054445 | 0.0 | 1.30 Comm | 0.066301 | 0.066301 | 0.066301 | 0.0 | 1.58 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0012934 | 0.0012934 | 0.0012934 | 0.0 | 0.03 Other | | 0.3801 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 26 Dangerous builds = 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 : 1472601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472601 -10.70738 -10.70738 -9.5680019 3.0561991 -0.30715138 -31.453054 -10.70738 0 1472700 -10.707908 -10.707908 -0.71450316 0.66045733 -1.0385214 -1.7654455 -10.707908 0 1472800 -10.707927 -10.707927 0.66167916 0.49286453 1.2365594 0.25561353 -10.707927 0 1472900 -10.707932 -10.707932 -0.14695234 -0.72355158 0.059516164 0.2231784 -10.707932 0 1473000 -10.707937 -10.707937 -0.08023222 -0.032434081 -0.15295701 -0.055305571 -10.707937 0 1473100 -10.707937 -10.707937 -0.035000159 -0.077483042 -0.05422523 0.026707794 -10.707937 0 1473200 -10.707937 -10.707937 0.020598425 -0.0009534695 -0.011045859 0.073794603 -10.707937 0 1473300 -10.707937 -10.707937 0.021158067 0.0091708731 0.015280083 0.039023245 -10.707937 0 1473400 -10.707937 -10.707937 0.0025519448 0.01649606 0.00043998164 -0.0092802075 -10.707937 0 1473500 -10.707937 -10.707937 0.00036380765 0.00077912299 0.00028702658 2.5273402e-05 -10.707937 0 1473600 -10.707937 -10.707937 3.6229734e-05 4.7686199e-05 2.0673828e-05 4.0329176e-05 -10.707937 0 1473679 -10.707937 -10.707937 -1.3551571e-08 -3.871038e-08 -1.8670234e-08 1.6725901e-08 -10.707937 0 Loop time of 6.45443 on 1 procs for 1078 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7073803657 -10.7079371619 -10.7079371619 Force two-norm initial, final = 0.0850207 1.84325e-09 Force max component initial, final = 0.0828577 3.86217e-10 Final line search alpha, max atom move = 0.5 1.93108e-10 Iterations, force evaluations = 1078 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6453 | 5.6453 | 5.6453 | 0.0 | 87.46 Neigh | 0.071978 | 0.071978 | 0.071978 | 0.0 | 1.12 Comm | 0.13681 | 0.13681 | 0.13681 | 0.0 | 2.12 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.01 Modify | 0.0021043 | 0.0021043 | 0.0021043 | 0.0 | 0.03 Other | | 0.5979 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 21 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473679 -10.714841 -10.714841 -10.59165 2.3726931 0.082382094 -34.230024 -10.714841 0 1473700 -10.715413 -10.715413 -7.5353326 -1.8634532 -11.952463 -8.7900817 -10.715413 0 1473800 -10.715506 -10.715506 0.46388833 0.68618983 0.6270019 0.078473267 -10.715506 0 1473900 -10.71551 -10.71551 -0.1527197 -0.10969679 -0.28934438 -0.059117921 -10.71551 0 1474000 -10.715511 -10.715511 0.079511613 0.077404988 0.31927132 -0.15814147 -10.715511 0 1474100 -10.715512 -10.715512 0.0047163669 -0.048001505 0.011418411 0.050732195 -10.715512 0 1474200 -10.715512 -10.715512 0.0063092618 0.0094198798 -0.00064258136 0.010150487 -10.715512 0 1474300 -10.715512 -10.715512 -0.0022264633 -0.006355839 0.00039177074 -0.00071532159 -10.715512 0 1474400 -10.715512 -10.715512 -0.001281373 -0.0016009978 -0.0014653018 -0.00077781949 -10.715512 0 1474486 -10.715512 -10.715512 -0.00040141523 -0.00062713536 0.00034481982 -0.00092193015 -10.715512 0 Loop time of 4.92075 on 1 procs for 807 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.714841162 -10.7155121948 -10.7155121948 Force two-norm initial, final = 0.0923249 3.31145e-06 Force max component initial, final = 0.0901291 2.42759e-06 Final line search alpha, max atom move = 1 2.42759e-06 Iterations, force evaluations = 807 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9667 | 3.9667 | 3.9667 | 0.0 | 80.61 Neigh | 0.11092 | 0.11092 | 0.11092 | 0.0 | 2.25 Comm | 0.20942 | 0.20942 | 0.20942 | 0.0 | 4.26 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.022084 | 0.022084 | 0.022084 | 0.0 | 0.45 Other | | 0.6114 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 32 Dangerous builds = 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 : 1474486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474486 -10.722942 -10.722942 -11.365977 1.7162864 0.31470415 -36.128922 -10.722942 0 1474500 -10.723549 -10.723549 -0.98317167 1.605076 -4.3284985 -0.22609244 -10.723549 0 1474600 -10.72369 -10.72369 -0.30200058 -0.57641326 0.33498341 -0.66457188 -10.72369 0 1474700 -10.723693 -10.723693 0.032093461 -0.17355135 0.23496345 0.034868281 -10.723693 0 1474800 -10.723694 -10.723694 0.23437499 0.1175184 0.40659323 0.17901334 -10.723694 0 1474900 -10.723695 -10.723695 0.017468434 0.071550979 0.015485594 -0.034631269 -10.723695 0 1475000 -10.723695 -10.723695 -0.0027106982 -0.0022749093 -0.0039256934 -0.0019314919 -10.723695 0 1475100 -10.723695 -10.723695 0.001314873 -0.00083308191 0.0025888511 0.0021888498 -10.723695 0 1475200 -10.723695 -10.723695 -2.4554089e-05 -2.7089623e-05 -2.1649788e-05 -2.4922856e-05 -10.723695 0 1475300 -10.723695 -10.723695 2.5451883e-06 3.460289e-06 1.0295526e-05 -6.1202502e-06 -10.723695 0 1475400 -10.723695 -10.723695 7.2460387e-07 -6.1894254e-07 7.7344413e-07 2.01931e-06 -10.723695 0 1475500 -10.723695 -10.723695 -1.0205127e-06 -1.1887909e-06 -1.2747006e-06 -5.9804659e-07 -10.723695 0 1475518 -10.723695 -10.723695 -1.4890762e-06 2.8733237e-06 -3.2556233e-06 -4.084929e-06 -10.723695 0 Loop time of 6.24736 on 1 procs for 1032 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7229418932 -10.7236947821 -10.7236947821 Force two-norm initial, final = 0.0973085 1.5787e-08 Force max component initial, final = 0.0950786 1.07508e-08 Final line search alpha, max atom move = 1 1.07508e-08 Iterations, force evaluations = 1032 2061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2234 | 5.2234 | 5.2234 | 0.0 | 83.61 Neigh | 0.088051 | 0.088051 | 0.088051 | 0.0 | 1.41 Comm | 0.28247 | 0.28247 | 0.28247 | 0.0 | 4.52 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.01 Modify | 0.038776 | 0.038776 | 0.038776 | 0.0 | 0.62 Other | | 0.6143 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475518 -10.731296 -10.731296 -11.486144 0.62944424 0.81335406 -35.901231 -10.731296 0 1475600 -10.732033 -10.732033 0.098086389 0.10075145 0.067121197 0.12638652 -10.732033 0 1475700 -10.732038 -10.732038 0.15844396 0.29454026 0.14147769 0.039313921 -10.732038 0 1475800 -10.732039 -10.732039 0.040066435 0.058481009 0.033237828 0.028480469 -10.732039 0 1475900 -10.732039 -10.732039 -0.017720054 -0.011468251 -0.025377319 -0.016314594 -10.732039 0 1476000 -10.732039 -10.732039 -0.0014866817 0.0062383579 0.014931902 -0.025630305 -10.732039 0 1476100 -10.732039 -10.732039 0.00092143466 0.00066968444 0.0012743349 0.00082028464 -10.732039 0 1476200 -10.732039 -10.732039 3.5458869e-05 7.94306e-05 -7.8242615e-05 0.00010518862 -10.732039 0 1476224 -10.732039 -10.732039 -6.224962e-07 -5.7239318e-07 -7.2224326e-07 -5.7285216e-07 -10.732039 0 Loop time of 4.31584 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7312955388 -10.7320393748 -10.7320393748 Force two-norm initial, final = 0.0966364 5.95062e-08 Force max component initial, final = 0.0944281 1.13058e-08 Final line search alpha, max atom move = 0.5 5.6529e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6212 | 3.6212 | 3.6212 | 0.0 | 83.91 Neigh | 0.1124 | 0.1124 | 0.1124 | 0.0 | 2.60 Comm | 0.12446 | 0.12446 | 0.12446 | 0.0 | 2.88 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0013685 | 0.0013685 | 0.0013685 | 0.0 | 0.03 Other | | 0.4562 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476224 -10.739239 -10.739239 -10.486922 -0.75889059 1.9794684 -32.681345 -10.739239 0 1476300 -10.739854 -10.739854 -0.143445 -0.15489784 -0.17363398 -0.10180318 -10.739854 0 1476400 -10.739864 -10.739864 -0.0084010049 -0.012247287 -0.03156687 0.018611142 -10.739864 0 1476500 -10.739864 -10.739864 -0.023812842 -0.079936533 0.046184043 -0.037686035 -10.739864 0 1476600 -10.739864 -10.739864 -0.0051351675 -0.0042889481 -0.0043149879 -0.0068015664 -10.739864 0 1476700 -10.739864 -10.739864 -2.2373689e-05 -3.8611066e-06 -1.2843615e-06 -6.1975598e-05 -10.739864 0 1476724 -10.739864 -10.739864 4.0878549e-06 1.4263726e-05 6.3590819e-06 -8.3592432e-06 -10.739864 0 Loop time of 3.11014 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7392386481 -10.7398643204 -10.7398643204 Force two-norm initial, final = 0.0881608 4.88922e-08 Force max component initial, final = 0.085915 3.74764e-08 Final line search alpha, max atom move = 1 3.74764e-08 Iterations, force evaluations = 500 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4115 | 2.4115 | 2.4115 | 0.0 | 77.54 Neigh | 0.076975 | 0.076975 | 0.076975 | 0.0 | 2.47 Comm | 0.097085 | 0.097085 | 0.097085 | 0.0 | 3.12 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.03 Other | | 0.5234 | | | 16.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476724 -10.745923 -10.745923 -8.6989776 -2.6529072 3.3222122 -26.766238 -10.745923 0 1476800 -10.746339 -10.746339 0.17446264 0.17592095 0.18122196 0.16624501 -10.746339 0 1476900 -10.746344 -10.746344 -0.057500945 -0.021627876 0.029245218 -0.18012018 -10.746344 0 1477000 -10.746344 -10.746344 -0.036015696 -0.006471351 -0.018192852 -0.083382886 -10.746344 0 1477100 -10.746344 -10.746344 -0.0065035054 -0.00045278806 -0.01718143 -0.001876298 -10.746344 0 1477200 -10.746344 -10.746344 -0.0028167111 -0.0015122081 -0.0037108913 -0.003227034 -10.746344 0 1477300 -10.746344 -10.746344 -0.00039278146 -0.0014190284 0.0031353416 -0.0028946576 -10.746344 0 1477400 -10.746344 -10.746344 0.00047052856 0.0007230211 0.0010693519 -0.00038078732 -10.746344 0 1477500 -10.746344 -10.746344 -4.9377861e-05 -7.4510136e-05 -3.2939056e-05 -4.0684391e-05 -10.746344 0 1477600 -10.746344 -10.746344 -4.988199e-07 -7.8798847e-08 -7.2498461e-07 -6.9267626e-07 -10.746344 0 1477700 -10.746344 -10.746344 -4.0443688e-09 8.1506279e-09 -1.3853342e-08 -6.4303921e-09 -10.746344 0 1477786 -10.746344 -10.746344 2.0256338e-10 4.3726239e-10 1.3755039e-10 3.2877378e-11 -10.746344 0 Loop time of 6.39013 on 1 procs for 1062 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7459231583 -10.7463438655 -10.7463438655 Force two-norm initial, final = 0.0729462 3.57084e-12 Force max component initial, final = 0.0703338 1.14853e-12 Final line search alpha, max atom move = 0.5 5.74267e-13 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3406 | 5.3406 | 5.3406 | 0.0 | 83.58 Neigh | 0.072702 | 0.072702 | 0.072702 | 0.0 | 1.14 Comm | 0.20247 | 0.20247 | 0.20247 | 0.0 | 3.17 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.01 Modify | 0.018361 | 0.018361 | 0.018361 | 0.0 | 0.29 Other | | 0.7557 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477786 -10.750495 -10.750495 -5.9257344 -4.7503079 4.8941325 -17.921028 -10.750495 0 1477800 -10.750651 -10.750651 0.62751763 0.63580894 1.3505993 -0.10385533 -10.750651 0 1477900 -10.750686 -10.750686 -0.14425665 -0.19197867 -0.25176273 0.010971433 -10.750686 0 1478000 -10.750686 -10.750686 -0.067686724 -0.099506804 -0.085896638 -0.017656731 -10.750686 0 1478100 -10.750686 -10.750686 -0.016226203 -0.017243154 -0.020224098 -0.011211356 -10.750686 0 1478196 -10.750686 -10.750686 0.00047786916 0.00062261144 0.0010280019 -0.00021700581 -10.750686 0 Loop time of 2.47467 on 1 procs for 410 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7504953796 -10.7506862697 -10.7506862697 Force two-norm initial, final = 0.0515151 3.28637e-06 Force max component initial, final = 0.0470749 2.69944e-06 Final line search alpha, max atom move = 1 2.69944e-06 Iterations, force evaluations = 410 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0538 | 2.0538 | 2.0538 | 0.0 | 82.99 Neigh | 0.070774 | 0.070774 | 0.070774 | 0.0 | 2.86 Comm | 0.076477 | 0.076477 | 0.076477 | 0.0 | 3.09 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.03 Other | | 0.2727 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1478196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478196 -10.752385 -10.752385 -2.4790012 -6.6851566 6.4416319 -7.1934788 -10.752385 0 1478200 -10.752405 -10.752405 5.5682617 -1.3149184 9.9495596 8.0701439 -10.752405 0 1478300 -10.752423 -10.752423 0.2296625 0.10558784 0.059832758 0.5235669 -10.752423 0 1478400 -10.752423 -10.752423 0.0067756918 -0.087602652 -0.00059490532 0.10852463 -10.752423 0 1478500 -10.752423 -10.752423 -0.0034885366 -0.014630052 -0.0049389635 0.0091034061 -10.752423 0 1478600 -10.752423 -10.752423 -0.00066275961 -0.00082201027 -0.0012631682 9.6899599e-05 -10.752423 0 1478700 -10.752423 -10.752423 5.303342e-06 -1.1427411e-05 3.4541277e-06 2.388331e-05 -10.752423 0 1478800 -10.752423 -10.752423 2.3192122e-07 2.7751826e-07 3.5491947e-07 6.3325933e-08 -10.752423 0 1478861 -10.752423 -10.752423 1.0226843e-09 4.9717999e-08 2.8723812e-08 -7.5373758e-08 -10.752423 0 Loop time of 3.96382 on 1 procs for 665 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7523854803 -10.7524230696 -10.7524230696 Force two-norm initial, final = 0.0312038 2.64453e-10 Force max component initial, final = 0.0188916 1.97953e-10 Final line search alpha, max atom move = 1 1.97953e-10 Iterations, force evaluations = 665 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3466 | 3.3466 | 3.3466 | 0.0 | 84.43 Neigh | 0.022499 | 0.022499 | 0.022499 | 0.0 | 0.57 Comm | 0.20308 | 0.20308 | 0.20308 | 0.0 | 5.12 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0013273 | 0.0013273 | 0.0013273 | 0.0 | 0.03 Other | | 0.3901 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1478861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478861 -10.7516 -10.7516 1.2317905 -7.9058652 7.7217643 3.8794723 -10.7516 0 1478900 -10.751615 -10.751615 -0.020926908 -0.16483945 0.054551827 0.047506903 -10.751615 0 1479000 -10.751616 -10.751616 0.024991286 0.025492321 0.01735818 0.032123356 -10.751616 0 1479100 -10.751616 -10.751616 0.01068878 0.01749358 0.01051174 0.004061022 -10.751616 0 1479200 -10.751616 -10.751616 0.00098736891 0.0016963202 0.00099153394 0.00027425262 -10.751616 0 1479300 -10.751616 -10.751616 0.00031108215 0.001774021 0.00017456198 -0.0010153366 -10.751616 0 1479329 -10.751616 -10.751616 -0.00027576554 -0.00011541672 -0.00054486454 -0.00016701537 -10.751616 0 Loop time of 2.80523 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7515995855 -10.7516161053 -10.7516161053 Force two-norm initial, final = 0.0308818 1.59444e-06 Force max component initial, final = 0.0207607 1.43059e-06 Final line search alpha, max atom move = 1 1.43059e-06 Iterations, force evaluations = 468 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2259 | 2.2259 | 2.2259 | 0.0 | 79.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077924 | 0.077924 | 0.077924 | 0.0 | 2.78 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.021384 | 0.021384 | 0.021384 | 0.0 | 0.76 Other | | 0.4798 | | | 17.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479329 -10.748726 -10.748726 4.0312643 -8.7665822 8.2649088 12.595466 -10.748726 0 1479400 -10.748813 -10.748813 -0.85236352 -0.71466713 -1.5116831 -0.33074029 -10.748813 0 1479500 -10.748815 -10.748815 -0.0075729029 -0.096135114 -0.01182019 0.085236595 -10.748815 0 1479600 -10.748815 -10.748815 0.025820692 0.020021032 -0.002692316 0.060133359 -10.748815 0 1479700 -10.748815 -10.748815 -0.00083068049 -0.026988656 0.0075355089 0.016961105 -10.748815 0 1479800 -10.748815 -10.748815 0.0043193653 -0.0036365033 -0.017365786 0.033960385 -10.748815 0 1479880 -10.748815 -10.748815 5.6373915e-05 1.8880441e-05 6.5697655e-05 8.4543649e-05 -10.748815 0 Loop time of 3.30195 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7487261766 -10.7488148665 -10.7488148665 Force two-norm initial, final = 0.0463784 3.59405e-07 Force max component initial, final = 0.0330769 2.22007e-07 Final line search alpha, max atom move = 1 2.22007e-07 Iterations, force evaluations = 551 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9417 | 2.9417 | 2.9417 | 0.0 | 89.09 Neigh | 0.022527 | 0.022527 | 0.022527 | 0.0 | 0.68 Comm | 0.11763 | 0.11763 | 0.11763 | 0.0 | 3.56 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.03 Other | | 0.2188 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 1479880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479880 -10.752381 -10.752381 -4.959516 -0.64356078 0.99792133 -15.232908 -10.752381 0 1479900 -10.752489 -10.752489 -0.68961632 0.78689064 -0.87625785 -1.9794817 -10.752489 0 1480000 -10.752508 -10.752508 -0.78539862 -0.5651344 -0.78662384 -1.0044376 -10.752508 0 1480100 -10.752513 -10.752513 0.50092589 0.45227721 0.5125857 0.53791475 -10.752513 0 1480200 -10.752514 -10.752514 -0.17992777 -0.22992722 -0.17887711 -0.13097898 -10.752514 0 1480300 -10.752514 -10.752514 -0.027428735 0.0060628756 0.010257126 -0.098606206 -10.752514 0 1480400 -10.752514 -10.752514 0.025772394 0.053496915 0.046651789 -0.022831523 -10.752514 0 1480500 -10.752514 -10.752514 0.026707045 0.025131178 0.019351755 0.035638203 -10.752514 0 1480600 -10.752514 -10.752514 0.0028989288 0.0010345117 0.0039415103 0.0037207644 -10.752514 0 1480700 -10.752514 -10.752514 0.00097122259 0.00092586598 0.0027757612 -0.00078795939 -10.752514 0 1480800 -10.752514 -10.752514 0.0002740628 -8.9433243e-05 0.00073490978 0.00017671186 -10.752514 0 1480870 -10.752514 -10.752514 0.0002956163 -8.9498471e-07 0.0012683159 -0.00038057199 -10.752514 0 Loop time of 5.92099 on 1 procs for 990 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7523805795 -10.7525143658 -10.7525143658 Force two-norm initial, final = 0.0411527 3.50861e-06 Force max component initial, final = 0.0400088 3.33037e-06 Final line search alpha, max atom move = 1 3.33037e-06 Iterations, force evaluations = 990 1977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1486 | 5.1486 | 5.1486 | 0.0 | 86.96 Neigh | 0.072043 | 0.072043 | 0.072043 | 0.0 | 1.22 Comm | 0.27266 | 0.27266 | 0.27266 | 0.0 | 4.60 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.01 Modify | 0.0019059 | 0.0019059 | 0.0019059 | 0.0 | 0.03 Other | | 0.4255 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480870 -10.748874 -10.748874 4.8344002 -9.7710084 9.1719504 15.102258 -10.748874 0 1480900 -10.748996 -10.748996 -0.22959842 -0.67939642 0.48119145 -0.49059029 -10.748996 0 1481000 -10.749004 -10.749004 0.057698065 0.016728786 0.027369903 0.1289955 -10.749004 0 1481100 -10.749005 -10.749005 -0.015483878 0.083640466 -0.11247063 -0.017621471 -10.749005 0 1481200 -10.749005 -10.749005 -0.0071911068 0.0051877799 -0.062354903 0.035593802 -10.749005 0 1481300 -10.749006 -10.749006 0.016120136 0.037323625 0.025680191 -0.014643408 -10.749006 0 1481400 -10.749006 -10.749006 -0.0048470768 -0.0076251533 -0.0058740171 -0.0010420599 -10.749006 0 1481500 -10.749006 -10.749006 0.00020472503 0.00050286245 0.00056959022 -0.00045827757 -10.749006 0 1481575 -10.749006 -10.749006 -2.4767233e-06 -1.9159336e-06 -2.7654782e-06 -2.748758e-06 -10.749006 0 Loop time of 4.2581 on 1 procs for 705 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.74887423 -10.7490055381 -10.7490055381 Force two-norm initial, final = 0.0538233 9.67134e-08 Force max component initial, final = 0.0396583 2.13709e-08 Final line search alpha, max atom move = 1 2.13709e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6601 | 3.6601 | 3.6601 | 0.0 | 85.96 Neigh | 0.042075 | 0.042075 | 0.042075 | 0.0 | 0.99 Comm | 0.12748 | 0.12748 | 0.12748 | 0.0 | 2.99 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0013952 | 0.0013952 | 0.0013952 | 0.0 | 0.03 Other | | 0.4268 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 1481575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481575 -10.744671 -10.744671 5.7975424 -9.0497089 8.2384804 18.203856 -10.744671 0 1481600 -10.744841 -10.744841 -0.18177846 -0.077190924 -0.32388875 -0.1442557 -10.744841 0 1481700 -10.744853 -10.744853 -0.0021376296 0.0027152354 -0.0013422924 -0.0077858318 -10.744853 0 1481800 -10.744853 -10.744853 -5.9671857e-07 -0.00048633716 -0.00087721398 0.001361761 -10.744853 0 1481900 -10.744853 -10.744853 0.00016785659 0.00050369415 0.000435528 -0.00043565239 -10.744853 0 1481951 -10.744853 -10.744853 9.6168216e-08 3.7732385e-06 -3.2213916e-06 -2.6334233e-07 -10.744853 0 Loop time of 2.26201 on 1 procs for 376 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7446708032 -10.7448534546 -10.7448534546 Force two-norm initial, final = 0.0586602 4.94456e-08 Force max component initial, final = 0.0478113 9.91446e-09 Final line search alpha, max atom move = 0.5 4.95723e-09 Iterations, force evaluations = 376 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8284 | 1.8284 | 1.8284 | 0.0 | 80.83 Neigh | 0.0032547 | 0.0032547 | 0.0032547 | 0.0 | 0.14 Comm | 0.11136 | 0.11136 | 0.11136 | 0.0 | 4.92 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.03 Other | | 0.3181 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1481951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481951 -10.74051 -10.74051 6.0116238 -7.8425243 7.3343367 18.543059 -10.74051 0 1482000 -10.740686 -10.740686 0.28234546 0.055942056 0.27044166 0.52065267 -10.740686 0 1482100 -10.740694 -10.740694 -0.53918226 -0.56266389 -0.77129392 -0.28358896 -10.740694 0 1482200 -10.740695 -10.740695 -0.00051550002 0.025503942 0.11627684 -0.14332728 -10.740695 0 1482300 -10.740695 -10.740695 0.075410074 0.15285983 -0.059299441 0.13266983 -10.740695 0 1482400 -10.740696 -10.740696 -0.017293411 -0.031604306 -0.012812835 -0.0074630913 -10.740696 0 1482500 -10.740696 -10.740696 0.01662994 0.01238013 0.028385176 0.0091245118 -10.740696 0 1482600 -10.740696 -10.740696 -0.015648387 -0.022272589 -0.013975332 -0.010697239 -10.740696 0 1482700 -10.740696 -10.740696 -0.00020969421 0.0049312481 -0.0042323776 -0.0013279531 -10.740696 0 1482800 -10.740696 -10.740696 -2.8272772e-06 -2.7596352e-05 3.4058265e-05 -1.4943745e-05 -10.740696 0 1482900 -10.740696 -10.740696 3.4947128e-06 1.4025719e-05 -1.5604197e-06 -1.9811607e-06 -10.740696 0 1483000 -10.740696 -10.740696 1.7051213e-07 -3.0464712e-07 1.0813545e-06 -2.65171e-07 -10.740696 0 1483008 -10.740696 -10.740696 -1.6318763e-10 -3.1648529e-09 -1.3940374e-09 4.0693274e-09 -10.740696 0 Loop time of 6.34479 on 1 procs for 1057 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7405100693 -10.7406956979 -10.7406956979 Force two-norm initial, final = 0.0573894 1.93832e-10 Force max component initial, final = 0.0487126 4.25167e-11 Final line search alpha, max atom move = 0.5 2.12583e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3042 | 5.3042 | 5.3042 | 0.0 | 83.60 Neigh | 0.050493 | 0.050493 | 0.050493 | 0.0 | 0.80 Comm | 0.25817 | 0.25817 | 0.25817 | 0.0 | 4.07 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.01 Modify | 0.0020349 | 0.0020349 | 0.0020349 | 0.0 | 0.03 Other | | 0.7295 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 1483008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483008 -10.736825 -10.736825 5.5225495 -6.2009392 6.0048753 16.763712 -10.736825 0 1483100 -10.736974 -10.736974 0.0040806054 0.21256205 0.17511109 -0.37543132 -10.736974 0 1483200 -10.736974 -10.736974 -0.013216796 -0.0064702968 -0.025695525 -0.0074845656 -10.736974 0 1483300 -10.736974 -10.736974 -0.00097777799 -0.00069458492 -0.0042669478 0.0020281987 -10.736974 0 1483400 -10.736974 -10.736974 -0.00043654291 -0.00095238679 0.001007672 -0.0013649139 -10.736974 0 1483500 -10.736974 -10.736974 0.0015220564 0.0021353908 0.00047320999 0.0019575684 -10.736974 0 1483594 -10.736974 -10.736974 0.00041119844 0.00028877024 0.00047276807 0.000472057 -10.736974 0 Loop time of 3.5147 on 1 procs for 586 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7368252227 -10.7369744357 -10.7369744357 Force two-norm initial, final = 0.0505586 1.96591e-06 Force max component initial, final = 0.0440481 1.2424e-06 Final line search alpha, max atom move = 1 1.2424e-06 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9954 | 2.9954 | 2.9954 | 0.0 | 85.22 Neigh | 0.021628 | 0.021628 | 0.021628 | 0.0 | 0.62 Comm | 0.078307 | 0.078307 | 0.078307 | 0.0 | 2.23 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.0216 | 0.0216 | 0.0216 | 0.0 | 0.61 Other | | 0.3976 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 1483594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483594 -10.733874 -10.733874 4.3647607 -4.7527821 4.3553761 13.491688 -10.733874 0 1483600 -10.733941 -10.733941 0.47484134 -0.46154875 3.0459867 -1.1599139 -10.733941 0 1483700 -10.733966 -10.733966 0.21693723 0.36593184 -0.35793682 0.64281666 -10.733966 0 1483800 -10.733969 -10.733969 0.19405012 0.023595803 0.24511464 0.31343992 -10.733969 0 1483900 -10.73397 -10.73397 0.23806124 0.20658306 0.15359778 0.35400287 -10.73397 0 1484000 -10.733971 -10.733971 -0.031117028 -0.044780584 -0.036164691 -0.012405809 -10.733971 0 1484100 -10.733971 -10.733971 -0.0079714901 0.0037604491 -0.0075789951 -0.020095924 -10.733971 0 1484200 -10.733971 -10.733971 0.0060517984 0.012649705 -0.0012633544 0.0067690444 -10.733971 0 1484300 -10.733971 -10.733971 -0.0074530665 -0.0073698739 -0.0070964117 -0.0078929138 -10.733971 0 1484400 -10.733971 -10.733971 0.00031439598 0.00021383722 0.00020630953 0.00052304121 -10.733971 0 1484497 -10.733971 -10.733971 3.0404262e-05 0.00011197292 9.2353315e-05 -0.00011311345 -10.733971 0 Loop time of 5.39168 on 1 procs for 903 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7338739402 -10.7339712525 -10.7339712525 Force two-norm initial, final = 0.0401263 4.90924e-07 Force max component initial, final = 0.0354579 2.97265e-07 Final line search alpha, max atom move = 1 2.97265e-07 Iterations, force evaluations = 903 1803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4825 | 4.4825 | 4.4825 | 0.0 | 83.14 Neigh | 0.00214 | 0.00214 | 0.00214 | 0.0 | 0.04 Comm | 0.2647 | 0.2647 | 0.2647 | 0.0 | 4.91 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.01 Modify | 0.0018024 | 0.0018024 | 0.0018024 | 0.0 | 0.03 Other | | 0.6403 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 1484497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484497 -10.731802 -10.731802 3.2316734 -3.0638423 2.9724411 9.7864213 -10.731802 0 1484500 -10.731807 -10.731807 2.1557724 1.1039258 -0.33672679 5.700118 -10.731807 0 1484600 -10.731853 -10.731853 -0.11567038 -0.13332895 -0.11063267 -0.10304953 -10.731853 0 1484700 -10.731853 -10.731853 -0.016517779 -0.039696387 -0.023891272 0.01403432 -10.731853 0 1484800 -10.731853 -10.731853 -0.0088616263 -0.020320252 -0.022004434 0.015739807 -10.731853 0 1484900 -10.731853 -10.731853 0.0079339741 0.0087943594 -0.00018017475 0.015187738 -10.731853 0 1485000 -10.731853 -10.731853 -0.00038867524 -0.0014785074 -0.0024454794 0.002757961 -10.731853 0 1485100 -10.731853 -10.731853 -0.0049796211 -0.0093860896 -0.0054998604 -5.2913399e-05 -10.731853 0 1485200 -10.731853 -10.731853 2.7134848e-06 1.4981016e-05 1.8807891e-05 -2.5648452e-05 -10.731853 0 1485234 -10.731853 -10.731853 -1.7981945e-07 3.9441653e-06 -3.6324065e-06 -8.5121718e-07 -10.731853 0 Loop time of 4.39546 on 1 procs for 737 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7318023959 -10.7318532453 -10.7318532453 Force two-norm initial, final = 0.028656 5.90155e-08 Force max component initial, final = 0.0257243 1.24107e-08 Final line search alpha, max atom move = 0.5 6.20535e-09 Iterations, force evaluations = 737 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7018 | 3.7018 | 3.7018 | 0.0 | 84.22 Neigh | 0.023709 | 0.023709 | 0.023709 | 0.0 | 0.54 Comm | 0.066752 | 0.066752 | 0.066752 | 0.0 | 1.52 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.021809 | 0.021809 | 0.021809 | 0.0 | 0.50 Other | | 0.581 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1485234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485234 -10.730704 -10.730704 1.9317199 -1.3819003 1.5685173 5.6085428 -10.730704 0 1485300 -10.73072 -10.73072 0.030405919 0.034909223 0.014423501 0.041885034 -10.73072 0 1485400 -10.730721 -10.730721 0.02087176 0.015596071 0.016802362 0.030216846 -10.730721 0 1485500 -10.730721 -10.730721 0.0020626706 0.0032197647 0.00092657733 0.0020416699 -10.730721 0 1485600 -10.730721 -10.730721 -0.0026297115 -0.0027522789 -0.0017399212 -0.0033969343 -10.730721 0 1485700 -10.730721 -10.730721 -0.00013994346 0.0012693985 -0.0022750625 0.00058583366 -10.730721 0 1485726 -10.730721 -10.730721 -7.6994117e-05 0.00050129497 -0.0010411508 0.00030887344 -10.730721 0 Loop time of 2.96122 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7307044084 -10.7307208826 -10.7307208826 Force two-norm initial, final = 0.0160656 3.36508e-06 Force max component initial, final = 0.0147443 2.73726e-06 Final line search alpha, max atom move = 1 2.73726e-06 Iterations, force evaluations = 492 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5369 | 2.5369 | 2.5369 | 0.0 | 85.67 Neigh | 0.0021119 | 0.0021119 | 0.0021119 | 0.0 | 0.07 Comm | 0.1154 | 0.1154 | 0.1154 | 0.0 | 3.90 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.03 Other | | 0.3057 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1485726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485726 -10.73061 -10.73061 0.37679168 0.0082837779 0.19815375 0.92393752 -10.73061 0 1485800 -10.730612 -10.730612 -0.049361535 -0.076112176 -0.054101667 -0.017870761 -10.730612 0 1485900 -10.730612 -10.730612 -0.031375494 -0.011467193 -0.04402616 -0.038633128 -10.730612 0 1486000 -10.730612 -10.730612 -0.0013421347 -0.0015304174 -0.00062345982 -0.0018725268 -10.730612 0 1486100 -10.730612 -10.730612 0.00023805208 0.0010954301 0.00083783618 -0.00121911 -10.730612 0 1486193 -10.730612 -10.730612 -0.00019147406 4.9048516e-05 -0.00014004049 -0.0004834302 -10.730612 0 Loop time of 2.77828 on 1 procs for 467 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7306103812 -10.7306119413 -10.7306119413 Force two-norm initial, final = 0.00265465 1.3743e-06 Force max component initial, final = 0.00242912 1.27099e-06 Final line search alpha, max atom move = 1 1.27099e-06 Iterations, force evaluations = 467 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4005 | 2.4005 | 2.4005 | 0.0 | 86.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097852 | 0.097852 | 0.097852 | 0.0 | 3.52 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.021346 | 0.021346 | 0.021346 | 0.0 | 0.77 Other | | 0.2585 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1486193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486193 -10.731509 -10.731509 -1.3436645 1.1284334 -1.1381228 -4.021304 -10.731509 0 1486200 -10.731515 -10.731515 -0.0013413884 -0.097544595 -0.32916926 0.42268969 -10.731515 0 1486300 -10.731518 -10.731518 0.070731362 0.039576688 0.066372576 0.10624482 -10.731518 0 1486400 -10.731518 -10.731518 0.00063058546 0.00046196822 0.00050280732 0.00092698085 -10.731518 0 1486500 -10.731518 -10.731518 0.00021115279 0.00042766816 0.00043174521 -0.00022595501 -10.731518 0 1486553 -10.731518 -10.731518 -1.3656486e-07 8.3431344e-06 1.0933039e-05 -1.9685868e-05 -10.731518 0 Loop time of 2.14467 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7315089838 -10.7315181719 -10.7315181719 Force two-norm initial, final = 0.011626 1.04469e-07 Force max component initial, final = 0.0105726 5.17573e-08 Final line search alpha, max atom move = 0.5 2.58787e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8425 | 1.8425 | 1.8425 | 0.0 | 85.91 Neigh | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.05 Comm | 0.069821 | 0.069821 | 0.069821 | 0.0 | 3.26 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.03 Other | | 0.2305 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486553 -10.733371 -10.733371 -2.7749189 2.4805231 -2.4499731 -8.3553068 -10.733371 0 1486600 -10.733407 -10.733407 -0.058505143 -0.11883329 -0.058430484 0.0017483427 -10.733407 0 1486700 -10.733408 -10.733408 -0.13582398 -0.039093486 -0.16769891 -0.20067954 -10.733408 0 1486800 -10.733409 -10.733409 -0.12810828 -0.20748581 -0.1203711 -0.056467947 -10.733409 0 1486900 -10.733409 -10.733409 -0.1120726 -0.098908031 -0.19281906 -0.044490702 -10.733409 0 1487000 -10.733409 -10.733409 -0.00065348591 -0.00021754007 0.00014222721 -0.0018851449 -10.733409 0 1487100 -10.733409 -10.733409 -0.00025172956 -0.00049578422 0.00019667518 -0.00045607965 -10.733409 0 1487200 -10.733409 -10.733409 -9.7565258e-05 -0.00011595149 -0.00017050445 -6.2398379e-06 -10.733409 0 1487241 -10.733409 -10.733409 5.0558755e-06 -6.5448927e-06 1.4690929e-05 7.0215903e-06 -10.733409 0 Loop time of 4.15622 on 1 procs for 688 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7333714485 -10.7334094756 -10.7334094756 Force two-norm initial, final = 0.0242865 5.73742e-08 Force max component initial, final = 0.0219661 3.86189e-08 Final line search alpha, max atom move = 1 3.86189e-08 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6009 | 3.6009 | 3.6009 | 0.0 | 86.64 Neigh | 0.021726 | 0.021726 | 0.021726 | 0.0 | 0.52 Comm | 0.12277 | 0.12277 | 0.12277 | 0.0 | 2.95 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0013387 | 0.0013387 | 0.0013387 | 0.0 | 0.03 Other | | 0.4093 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1487241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487241 -10.736132 -10.736132 -4.0519895 3.8205829 -3.742574 -12.233978 -10.736132 0 1487300 -10.736213 -10.736213 0.19647391 -0.020376594 0.0067757726 0.60302256 -10.736213 0 1487400 -10.736214 -10.736214 0.001151938 0.0052527964 -0.011667458 0.0098704752 -10.736214 0 1487500 -10.736214 -10.736214 -0.0079107068 -0.005699073 -0.0051395016 -0.012893546 -10.736214 0 1487600 -10.736214 -10.736214 0.00020586846 4.0229386e-05 3.0743734e-05 0.00054663225 -10.736214 0 1487700 -10.736214 -10.736214 0.0002905988 0.00026310378 6.102612e-05 0.00054766651 -10.736214 0 1487749 -10.736214 -10.736214 -1.3329368e-05 -1.112648e-05 -1.214296e-05 -1.6718665e-05 -10.736214 0 Loop time of 3.07846 on 1 procs for 508 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7361320331 -10.736214277 -10.736214277 Force two-norm initial, final = 0.035806 6.18908e-08 Force max component initial, final = 0.0321594 4.39498e-08 Final line search alpha, max atom move = 1 4.39498e-08 Iterations, force evaluations = 508 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6585 | 2.6585 | 2.6585 | 0.0 | 86.36 Neigh | 0.025816 | 0.025816 | 0.025816 | 0.0 | 0.84 Comm | 0.15032 | 0.15032 | 0.15032 | 0.0 | 4.88 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.03 Other | | 0.2427 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 1487749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487749 -10.739661 -10.739661 -5.0783082 5.1459503 -5.007163 -15.373712 -10.739661 0 1487800 -10.739789 -10.739789 0.030401041 -0.12474593 0.077633722 0.13831533 -10.739789 0 1487900 -10.73979 -10.73979 -0.074848414 -0.12437801 -0.029591852 -0.070575382 -10.73979 0 1488000 -10.739791 -10.739791 0.019657101 -0.078739942 0.03720043 0.10051082 -10.739791 0 1488100 -10.739792 -10.739792 0.035330305 0.04814495 0.020825286 0.03702068 -10.739792 0 1488200 -10.739792 -10.739792 0.010821758 0.0076386619 -0.020750902 0.045577512 -10.739792 0 1488300 -10.739792 -10.739792 -0.0049469941 0.0095078007 -0.011986095 -0.012362688 -10.739792 0 1488400 -10.739792 -10.739792 0.00015161806 -0.00021309438 0.00074756302 -7.9614454e-05 -10.739792 0 1488449 -10.739792 -10.739792 2.2607199e-05 7.2826381e-05 -0.00016997842 0.00016497363 -10.739792 0 Loop time of 4.23897 on 1 procs for 700 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7396605686 -10.7397923323 -10.7397923323 Force two-norm initial, final = 0.0454845 7.60411e-07 Force max component initial, final = 0.0404063 4.46685e-07 Final line search alpha, max atom move = 1 4.46685e-07 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6572 | 3.6572 | 3.6572 | 0.0 | 86.28 Neigh | 0.026861 | 0.026861 | 0.026861 | 0.0 | 0.63 Comm | 0.16785 | 0.16785 | 0.16785 | 0.0 | 3.96 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0013409 | 0.0013409 | 0.0013409 | 0.0 | 0.03 Other | | 0.3855 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 1488449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488449 -10.74373 -10.74373 -5.9295187 6.3705561 -6.6851631 -17.473949 -10.74373 0 1488500 -10.743888 -10.743888 -0.67099557 0.49457767 -2.3278719 -0.17969249 -10.743888 0 1488600 -10.743901 -10.743901 -0.24520455 -0.8377206 -0.59718533 0.6992923 -10.743901 0 1488700 -10.743903 -10.743903 0.0013435477 -0.074762125 -0.095211927 0.17400469 -10.743903 0 1488800 -10.743903 -10.743903 0.0069126215 0.0024606587 0.0026205776 0.015656628 -10.743903 0 1488900 -10.743903 -10.743903 -0.018997884 -0.0033847124 -0.022520092 -0.031088847 -10.743903 0 1489000 -10.743903 -10.743903 -0.014784241 -0.016909296 -0.0032423816 -0.024201047 -10.743903 0 1489100 -10.743903 -10.743903 -0.005489857 -0.0018021018 -0.0058436611 -0.008823808 -10.743903 0 1489200 -10.743903 -10.743903 -0.00099147658 -0.0016999952 -0.0013708279 9.6393394e-05 -10.743903 0 1489300 -10.743903 -10.743903 0.0001325856 0.00029699703 0.00032051092 -0.00021975116 -10.743903 0 1489400 -10.743903 -10.743903 9.8295281e-06 -6.2971055e-06 -2.2069352e-06 3.7992625e-05 -10.743903 0 1489436 -10.743903 -10.743903 -2.4124943e-06 -1.1873694e-06 -1.6530944e-06 -4.3970192e-06 -10.743903 0 Loop time of 5.93815 on 1 procs for 987 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7437303122 -10.7439033142 -10.7439033142 Force two-norm initial, final = 0.0529341 1.48346e-08 Force max component initial, final = 0.0459169 1.15548e-08 Final line search alpha, max atom move = 1 1.15548e-08 Iterations, force evaluations = 987 1971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0807 | 5.0807 | 5.0807 | 0.0 | 85.56 Neigh | 0.027474 | 0.027474 | 0.027474 | 0.0 | 0.46 Comm | 0.19847 | 0.19847 | 0.19847 | 0.0 | 3.34 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.01 Modify | 0.018287 | 0.018287 | 0.018287 | 0.0 | 0.31 Other | | 0.6129 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489436 -10.747979 -10.747979 -5.6298309 8.0453973 -7.2851356 -17.649754 -10.747979 0 1489500 -10.748157 -10.748157 -0.14660296 -0.15650963 -0.1047363 -0.17856296 -10.748157 0 1489600 -10.748158 -10.748158 0.00086683686 0.0064250876 -0.013818757 0.0099941797 -10.748158 0 1489700 -10.748158 -10.748158 0.007887511 0.01156078 0.0089239596 0.0031777931 -10.748158 0 1489800 -10.748158 -10.748158 0.00012978209 -1.1609262e-06 0.00029784978 9.2657427e-05 -10.748158 0 1489900 -10.748158 -10.748158 6.8625673e-06 1.5702464e-05 -1.3203311e-05 1.8088549e-05 -10.748158 0 1490000 -10.748158 -10.748158 5.2266414e-08 -3.6822412e-08 1.5705658e-07 3.6565077e-08 -10.748158 0 1490062 -10.748158 -10.748158 1.1778827e-09 2.5326028e-09 8.0981114e-10 1.9123402e-10 -10.748158 0 Loop time of 3.77009 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7479787669 -10.7481584601 -10.7481584601 Force two-norm initial, final = 0.0554229 1.54926e-11 Force max component initial, final = 0.0463682 6.65067e-12 Final line search alpha, max atom move = 1 6.65067e-12 Iterations, force evaluations = 626 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1404 | 3.1404 | 3.1404 | 0.0 | 83.30 Neigh | 0.068688 | 0.068688 | 0.068688 | 0.0 | 1.82 Comm | 0.16554 | 0.16554 | 0.16554 | 0.0 | 4.39 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.03 Other | | 0.3941 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490062 -10.751823 -10.751823 -5.1495203 8.6010396 -8.2861818 -15.763419 -10.751823 0 1490100 -10.751964 -10.751964 -0.096513684 -0.60968419 -1.259191 1.5793341 -10.751964 0 1490200 -10.751969 -10.751969 -0.030480039 -0.075156525 -0.21036132 0.19407772 -10.751969 0 1490300 -10.75197 -10.75197 0.0013951594 -0.0010399145 0.0011333775 0.0040920151 -10.75197 0 1490400 -10.75197 -10.75197 -0.00032143507 -0.0004671307 -0.00067169669 0.00017452218 -10.75197 0 1490433 -10.75197 -10.75197 0.00050116627 2.4748801e-05 0.00033405136 0.0011446987 -10.75197 0 Loop time of 2.2423 on 1 procs for 371 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7518231411 -10.7519697923 -10.7519697923 Force two-norm initial, final = 0.0527889 3.34311e-06 Force max component initial, final = 0.0414036 3.00684e-06 Final line search alpha, max atom move = 1 3.00684e-06 Iterations, force evaluations = 371 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9467 | 1.9467 | 1.9467 | 0.0 | 86.82 Neigh | 0.044994 | 0.044994 | 0.044994 | 0.0 | 2.01 Comm | 0.070709 | 0.070709 | 0.070709 | 0.0 | 3.15 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.03 Other | | 0.179 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490433 -10.754528 -10.754528 -3.5103179 9.0854764 -8.7555659 -10.860864 -10.754528 0 1490500 -10.754598 -10.754598 -0.021327112 0.23782939 -0.71865619 0.41684547 -10.754598 0 1490600 -10.754601 -10.754601 -0.24882714 -0.16920358 -0.054101422 -0.52317642 -10.754601 0 1490700 -10.754602 -10.754602 -0.15490668 -0.091986965 -0.20199218 -0.17074089 -10.754602 0 1490800 -10.754602 -10.754602 0.051380728 -0.043665805 0.14722947 0.050578522 -10.754602 0 1490900 -10.754602 -10.754602 0.058541679 0.035402187 0.080301768 0.059921081 -10.754602 0 1491000 -10.754602 -10.754602 0.0065662003 0.013471885 0.0039537744 0.002272941 -10.754602 0 1491100 -10.754602 -10.754602 0.0096319567 0.024046683 0.0060377208 -0.0011885342 -10.754602 0 1491200 -10.754602 -10.754602 0.00047301749 0.00068569517 -0.00083978801 0.0015731453 -10.754602 0 1491300 -10.754602 -10.754602 -0.0011721634 -0.0017708234 -0.0023834381 0.00063777125 -10.754602 0 1491380 -10.754602 -10.754602 1.3453851e-05 7.3778631e-05 -1.857843e-05 -1.4838648e-05 -10.754602 0 Loop time of 5.69974 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7545277811 -10.7546024897 -10.7546024897 Force two-norm initial, final = 0.0442159 2.04461e-07 Force max component initial, final = 0.0285213 1.93672e-07 Final line search alpha, max atom move = 1 1.93672e-07 Iterations, force evaluations = 947 1893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8486 | 4.8486 | 4.8486 | 0.0 | 85.07 Neigh | 0.023621 | 0.023621 | 0.023621 | 0.0 | 0.41 Comm | 0.17624 | 0.17624 | 0.17624 | 0.0 | 3.09 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.0018332 | 0.0018332 | 0.0018332 | 0.0 | 0.03 Other | | 0.6491 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 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 : 1491380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491380 -10.755237 -10.755237 -0.78658397 8.8957182 -8.5291033 -2.7263669 -10.755237 0 1491400 -10.75525 -10.75525 0.0086045737 0.01641471 -0.023683961 0.033082972 -10.75525 0 1491500 -10.755251 -10.755251 0.010760734 0.010113338 0.010930841 0.011238024 -10.755251 0 1491600 -10.755251 -10.755251 0.005589835 0.053386638 -0.0065863284 -0.030030804 -10.755251 0 1491700 -10.755251 -10.755251 -0.007674964 0.0010294379 0.013609743 -0.037664073 -10.755251 0 1491800 -10.755251 -10.755251 0.0010626189 0.0018509913 0.0015318606 -0.00019499509 -10.755251 0 1491900 -10.755251 -10.755251 7.9729762e-05 3.4523453e-06 -0.00029837442 0.00053411136 -10.755251 0 1492000 -10.755251 -10.755251 -3.8147967e-06 -5.2435444e-06 1.5027668e-07 -6.3511225e-06 -10.755251 0 1492100 -10.755251 -10.755251 -1.5052964e-07 -3.3457694e-07 2.1936975e-07 -3.3638172e-07 -10.755251 0 1492191 -10.755251 -10.755251 1.0394518e-07 4.7031675e-09 3.0879482e-07 -1.662437e-09 -10.755251 0 Loop time of 4.8591 on 1 procs for 811 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7552372078 -10.7552509165 -10.7552509165 Force two-norm initial, final = 0.0332241 8.88578e-10 Force max component initial, final = 0.0233578 8.10963e-10 Final line search alpha, max atom move = 1 8.10963e-10 Iterations, force evaluations = 811 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2247 | 4.2247 | 4.2247 | 0.0 | 86.94 Neigh | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.02 Comm | 0.10656 | 0.10656 | 0.10656 | 0.0 | 2.19 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.01 Modify | 0.001605 | 0.001605 | 0.001605 | 0.0 | 0.03 Other | | 0.5249 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1492191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492191 -10.753302 -10.753302 2.7932334 8.0290793 -7.7606776 8.1112985 -10.753302 0 1492200 -10.753338 -10.753338 -3.4966041 -3.4954245 -5.7728646 -1.2215232 -10.753338 0 1492300 -10.753347 -10.753347 -0.077909879 -0.069165294 -0.089021616 -0.075542727 -10.753347 0 1492400 -10.753347 -10.753347 -0.041515043 -0.050630866 -0.067825772 -0.0060884906 -10.753347 0 1492500 -10.753347 -10.753347 -0.01618253 -0.0082553643 -0.034009795 -0.0062824313 -10.753347 0 1492600 -10.753347 -10.753347 -2.0986955e-05 -0.00039537549 -0.00025199933 0.00058441396 -10.753347 0 1492700 -10.753347 -10.753347 -2.9204267e-06 -8.938281e-06 -9.1938309e-07 1.0963839e-06 -10.753347 0 1492747 -10.753347 -10.753347 8.1812662e-07 1.0319734e-06 1.3373638e-06 8.5042634e-08 -10.753347 0 Loop time of 3.34484 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7533024458 -10.7533472413 -10.7533472413 Force two-norm initial, final = 0.0366204 4.45836e-09 Force max component initial, final = 0.0212975 3.51248e-09 Final line search alpha, max atom move = 1 3.51248e-09 Iterations, force evaluations = 556 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8475 | 2.8475 | 2.8475 | 0.0 | 85.13 Neigh | 0.019606 | 0.019606 | 0.019606 | 0.0 | 0.59 Comm | 0.12207 | 0.12207 | 0.12207 | 0.0 | 3.65 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.021422 | 0.021422 | 0.021422 | 0.0 | 0.64 Other | | 0.334 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1492747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492747 -10.748586 -10.748586 6.6731085 6.3605094 -6.429839 20.088655 -10.748586 0 1492800 -10.748796 -10.748796 0.15637784 -0.11578252 0.50862468 0.076291366 -10.748796 0 1492900 -10.748803 -10.748803 -0.07168071 -0.36035888 0.29146502 -0.14614827 -10.748803 0 1493000 -10.748803 -10.748803 0.11625046 0.032531922 0.12519696 0.19102251 -10.748803 0 1493100 -10.748803 -10.748803 0.0043757172 0.031140583 -0.034498842 0.016485411 -10.748803 0 1493200 -10.748803 -10.748803 0.018877256 0.016800348 0.035298937 0.0045324846 -10.748803 0 1493300 -10.748803 -10.748803 -0.021995116 -0.044719426 -0.018206102 -0.0030598212 -10.748803 0 1493400 -10.748803 -10.748803 0.001491803 0.0019535819 0.0024235596 9.8267595e-05 -10.748803 0 1493500 -10.748803 -10.748803 1.9408958e-05 -0.00086084122 -0.00015553566 0.0010746038 -10.748803 0 1493572 -10.748803 -10.748803 3.8186147e-05 5.4142985e-05 -1.164206e-06 6.1579661e-05 -10.748803 0 Loop time of 4.99395 on 1 procs for 825 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7485862461 -10.7488034655 -10.7488034655 Force two-norm initial, final = 0.0591268 2.15779e-07 Force max component initial, final = 0.0527509 1.61688e-07 Final line search alpha, max atom move = 1 1.61688e-07 Iterations, force evaluations = 825 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1311 | 4.1311 | 4.1311 | 0.0 | 82.72 Neigh | 0.089199 | 0.089199 | 0.089199 | 0.0 | 1.79 Comm | 0.11142 | 0.11142 | 0.11142 | 0.0 | 2.23 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0016389 | 0.0016389 | 0.0016389 | 0.0 | 0.03 Other | | 0.6604 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1493572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493572 -10.741583 -10.741583 10.120524 4.1528251 -4.8050126 31.013758 -10.741583 0 1493600 -10.742028 -10.742028 0.23585789 7.2348281 -0.59705859 -5.9301958 -10.742028 0 1493700 -10.742067 -10.742067 0.012958276 -0.14801593 0.018793577 0.16809718 -10.742067 0 1493800 -10.742068 -10.742068 0.23607329 0.3236138 0.027059379 0.3575467 -10.742068 0 1493900 -10.742069 -10.742069 0.017263842 0.081088217 -0.017842972 -0.011453721 -10.742069 0 1494000 -10.742069 -10.742069 -0.051511214 -0.056946148 -0.044571831 -0.053015664 -10.742069 0 1494100 -10.742069 -10.742069 -0.003667712 -0.0027187884 -0.0049715691 -0.0033127785 -10.742069 0 1494200 -10.742069 -10.742069 -0.0017714517 -0.0031846092 -0.0016354068 -0.00049433911 -10.742069 0 1494300 -10.742069 -10.742069 -1.3112159e-05 -0.00045773678 -0.0004327069 0.0008511072 -10.742069 0 1494303 -10.742069 -10.742069 -3.4647638e-05 -3.4094792e-05 -3.3429355e-05 -3.6418766e-05 -10.742069 0 Loop time of 4.45017 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7415828759 -10.742068883 -10.742068883 Force two-norm initial, final = 0.08519 4.91133e-07 Force max component initial, final = 0.0814576 9.9071e-08 Final line search alpha, max atom move = 0.5 4.95355e-08 Iterations, force evaluations = 731 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7442 | 3.7442 | 3.7442 | 0.0 | 84.14 Neigh | 0.064992 | 0.064992 | 0.064992 | 0.0 | 1.46 Comm | 0.16527 | 0.16527 | 0.16527 | 0.0 | 3.71 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.001415 | 0.001415 | 0.001415 | 0.0 | 0.03 Other | | 0.474 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1494303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494303 -10.733198 -10.733198 12.550093 1.8449069 -3.2142932 39.019666 -10.733198 0 1494400 -10.733932 -10.733932 -0.80904984 -0.7624343 -0.38730259 -1.2774126 -10.733932 0 1494500 -10.733935 -10.733935 0.13665258 0.4436204 0.037998842 -0.071661499 -10.733935 0 1494600 -10.733936 -10.733936 0.019672205 0.080919697 -0.19529708 0.173394 -10.733936 0 1494700 -10.733936 -10.733936 0.05782594 0.065721001 0.0537738 0.05398302 -10.733936 0 1494800 -10.733936 -10.733936 0.0045934554 0.0057945992 0.0047239784 0.0032617885 -10.733936 0 1494839 -10.733936 -10.733936 2.0662793e-05 1.8782987e-05 5.4985221e-05 -1.177983e-05 -10.733936 0 Loop time of 3.28508 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7331982271 -10.7339364034 -10.7339364034 Force two-norm initial, final = 0.105519 2.82252e-07 Force max component initial, final = 0.102521 1.44537e-07 Final line search alpha, max atom move = 1 1.44537e-07 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7381 | 2.7381 | 2.7381 | 0.0 | 83.35 Neigh | 0.052672 | 0.052672 | 0.052672 | 0.0 | 1.60 Comm | 0.060673 | 0.060673 | 0.060673 | 0.0 | 1.85 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.021395 | 0.021395 | 0.021395 | 0.0 | 0.65 Other | | 0.412 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 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 : 1494839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494839 -10.724367 -10.724367 13.648073 -0.25126379 -2.0615852 43.257068 -10.724367 0 1494900 -10.725232 -10.725232 0.33171535 2.2972548 -0.49025684 -0.81185194 -10.725232 0 1495000 -10.725248 -10.725248 0.0086900945 0.042137756 -0.060999972 0.0449325 -10.725248 0 1495100 -10.725248 -10.725248 0.028382668 0.085543973 -0.022857537 0.02246157 -10.725248 0 1495200 -10.725248 -10.725248 -0.015245346 -0.007700754 -0.034235386 -0.0037998983 -10.725248 0 1495300 -10.725248 -10.725248 -0.011000007 -0.0017933859 -0.01455691 -0.016649727 -10.725248 0 1495400 -10.725248 -10.725248 -0.00014012891 0.00041308566 -0.00011436189 -0.00071911049 -10.725248 0 1495444 -10.725248 -10.725248 -2.3335309e-05 -3.8520445e-05 -1.7233159e-05 -1.4252322e-05 -10.725248 0 Loop time of 3.69573 on 1 procs for 605 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7243669795 -10.7252480111 -10.7252480111 Force two-norm initial, final = 0.116574 1.34615e-07 Force max component initial, final = 0.113706 1.01322e-07 Final line search alpha, max atom move = 1 1.01322e-07 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1384 | 3.1384 | 3.1384 | 0.0 | 84.92 Neigh | 0.072897 | 0.072897 | 0.072897 | 0.0 | 1.97 Comm | 0.12819 | 0.12819 | 0.12819 | 0.0 | 3.47 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.03 Other | | 0.3549 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 1495444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495444 -10.715795 -10.715795 13.745239 -1.7207903 -1.1217041 44.07821 -10.715795 0 1495500 -10.716668 -10.716668 0.26281407 1.9018666 -1.4288996 0.31547514 -10.716668 0 1495600 -10.716692 -10.716692 -0.044287947 0.021705434 0.02767447 -0.18224374 -10.716692 0 1495700 -10.716693 -10.716693 -0.11834801 -0.10543969 -0.089534094 -0.16007024 -10.716693 0 1495800 -10.716693 -10.716693 0.031545817 -0.23692998 0.24387691 0.087690523 -10.716693 0 1495900 -10.716693 -10.716693 0.00011572006 0.0024649839 0.0081223647 -0.010240188 -10.716693 0 1496000 -10.716693 -10.716693 -0.01842504 -0.011908823 -0.019472193 -0.023894104 -10.716693 0 1496100 -10.716693 -10.716693 -0.0065466671 -0.0080903709 -0.010927061 -0.00062256907 -10.716693 0 1496200 -10.716693 -10.716693 -0.0001463181 -0.00071997354 -0.00044285663 0.00072387588 -10.716693 0 1496300 -10.716693 -10.716693 0.00012618492 0.00012019765 0.00012786366 0.00013049345 -10.716693 0 1496400 -10.716693 -10.716693 -7.4078771e-07 1.610424e-06 3.3595079e-07 -4.1687379e-06 -10.716693 0 1496500 -10.716693 -10.716693 1.1947246e-10 4.026799e-10 6.822319e-11 -1.1248569e-10 -10.716693 0 1496505 -10.716693 -10.716693 -2.5219545e-11 -3.667758e-09 2.8357733e-09 7.563261e-10 -10.716693 0 Loop time of 6.4339 on 1 procs for 1061 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7157951916 -10.7166930172 -10.7166930172 Force two-norm initial, final = 0.118754 1.53495e-11 Force max component initial, final = 0.115925 9.65272e-12 Final line search alpha, max atom move = 0.5 4.82636e-12 Iterations, force evaluations = 1061 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3907 | 5.3907 | 5.3907 | 0.0 | 83.79 Neigh | 0.030467 | 0.030467 | 0.030467 | 0.0 | 0.47 Comm | 0.21404 | 0.21404 | 0.21404 | 0.0 | 3.33 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.01 Modify | 0.063228 | 0.063228 | 0.063228 | 0.0 | 0.98 Other | | 0.7351 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1496505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496505 -10.707905 -10.707905 13.151725 -2.5163499 -0.32955617 42.301081 -10.707905 0 1496600 -10.708696 -10.708696 -0.5441882 -1.8413341 -0.25895896 0.46772846 -10.708696 0 1496700 -10.708717 -10.708717 0.0060854548 -0.52975821 0.43504679 0.11296779 -10.708717 0 1496800 -10.708721 -10.708721 0.14862429 -0.14647156 0.35884142 0.23350301 -10.708721 0 1496900 -10.708724 -10.708724 0.24525427 0.3024559 0.23408283 0.19922409 -10.708724 0 1497000 -10.708724 -10.708724 -0.0058735114 -0.092755598 0.048778183 0.026356881 -10.708724 0 1497100 -10.708724 -10.708724 -0.035691585 -0.046107538 -0.037629947 -0.023337268 -10.708724 0 1497200 -10.708724 -10.708724 0.00026737238 0.0015492384 -0.00077340841 2.6287174e-05 -10.708724 0 1497221 -10.708724 -10.708724 -4.7265649e-07 -6.4301684e-06 -4.6777618e-06 9.6899608e-06 -10.708724 0 Loop time of 4.34579 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7079045666 -10.7087238313 -10.7087238313 Force two-norm initial, final = 0.114026 3.39823e-07 Force max component initial, final = 0.111312 8.91072e-08 Final line search alpha, max atom move = 0.5 4.45536e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6131 | 3.6131 | 3.6131 | 0.0 | 83.14 Neigh | 0.052614 | 0.052614 | 0.052614 | 0.0 | 1.21 Comm | 0.15656 | 0.15656 | 0.15656 | 0.0 | 3.60 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 0.03 Other | | 0.5219 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 1497221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497221 -10.70092 -10.70092 11.736236 -3.444395 0.050571698 38.60253 -10.70092 0 1497300 -10.701595 -10.701595 -0.38406182 -0.79464379 -0.77380772 0.41626605 -10.701595 0 1497400 -10.701605 -10.701605 0.098345611 0.081818362 0.46741703 -0.25419856 -10.701605 0 1497500 -10.701606 -10.701606 0.058136197 0.077119344 0.070171752 0.027117494 -10.701606 0 1497600 -10.701606 -10.701606 0.097634814 0.18607509 0.12882228 -0.02199293 -10.701606 0 1497700 -10.701606 -10.701606 -0.023616114 -0.035747568 -0.02846316 -0.0066376151 -10.701606 0 1497800 -10.701606 -10.701606 -0.0042851645 -0.0069432821 0.0021302829 -0.0080424944 -10.701606 0 1497900 -10.701606 -10.701606 -0.00019930001 0.00079003446 -0.0015036883 0.00011575383 -10.701606 0 1498000 -10.701606 -10.701606 3.20798e-05 -0.00049073569 0.0022676506 -0.0016806755 -10.701606 0 1498032 -10.701606 -10.701606 -0.00043716037 -0.00027318708 -0.00013967583 -0.00089861819 -10.701606 0 Loop time of 4.92885 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7009200809 -10.7016058305 -10.7016058305 Force two-norm initial, final = 0.104263 2.52434e-06 Force max component initial, final = 0.101635 2.36587e-06 Final line search alpha, max atom move = 1 2.36587e-06 Iterations, force evaluations = 811 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4305 | 4.4305 | 4.4305 | 0.0 | 89.89 Neigh | 0.011876 | 0.011876 | 0.011876 | 0.0 | 0.24 Comm | 0.11111 | 0.11111 | 0.11111 | 0.0 | 2.25 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.01 Modify | 0.017877 | 0.017877 | 0.017877 | 0.0 | 0.36 Other | | 0.3572 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498032 -10.694947 -10.694947 10.312216 -3.2771927 0.24773455 33.966105 -10.694947 0 1498100 -10.695478 -10.695478 0.032702175 -0.015863144 0.065482149 0.048487521 -10.695478 0 1498200 -10.695482 -10.695482 0.017904964 0.080878938 -0.023840204 -0.0033238421 -10.695482 0 1498300 -10.695482 -10.695482 -0.029978334 -0.064998311 0.021368832 -0.046305521 -10.695482 0 1498400 -10.695482 -10.695482 0.023386629 0.023334002 0.018020211 0.028805672 -10.695482 0 1498500 -10.695482 -10.695482 -0.0052539573 -0.023626041 -0.014926339 0.022790509 -10.695482 0 1498600 -10.695482 -10.695482 -0.010402358 -0.010136514 -0.012390823 -0.008679738 -10.695482 0 1498700 -10.695482 -10.695482 -0.00010501162 0.00031704028 0.00077838345 -0.0014104586 -10.695482 0 1498800 -10.695482 -10.695482 9.5191636e-06 5.3745333e-06 7.848946e-06 1.5334012e-05 -10.695482 0 1498900 -10.695482 -10.695482 6.1694925e-06 9.9581213e-06 9.1650169e-06 -6.1466072e-07 -10.695482 0 1499000 -10.695482 -10.695482 -3.406072e-09 3.8509607e-09 7.7635229e-09 -2.18327e-08 -10.695482 0 1499019 -10.695482 -10.695482 2.0914828e-09 -4.2859279e-10 -4.5140567e-10 7.1544468e-09 -10.695482 0 Loop time of 5.99389 on 1 procs for 987 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6949465067 -10.6954820106 -10.6954820106 Force two-norm initial, final = 0.0917991 3.61441e-11 Force max component initial, final = 0.0894749 1.88463e-11 Final line search alpha, max atom move = 1 1.88463e-11 Iterations, force evaluations = 987 1969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1749 | 5.1749 | 5.1749 | 0.0 | 86.34 Neigh | 0.074167 | 0.074167 | 0.074167 | 0.0 | 1.24 Comm | 0.15829 | 0.15829 | 0.15829 | 0.0 | 2.64 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Modify | 0.018254 | 0.018254 | 0.018254 | 0.0 | 0.30 Other | | 0.568 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1499019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499019 -10.689982 -10.689982 8.7802671 -2.8348137 0.34581019 28.829805 -10.689982 0 1499100 -10.690366 -10.690366 0.080774799 0.049426138 -0.10067422 0.29357248 -10.690366 0 1499200 -10.690371 -10.690371 -0.018473017 -0.13788173 0.057291556 0.025171121 -10.690371 0 1499300 -10.690371 -10.690371 0.00044800295 -0.0010382185 0.0012724 0.0011098273 -10.690371 0 1499400 -10.690371 -10.690371 -0.00026748297 -0.0012387339 -0.0001175445 0.0005538295 -10.690371 0 1499500 -10.690371 -10.690371 -0.00015492485 -0.00023863687 0.00017615711 -0.00040229478 -10.690371 0 1499504 -10.690371 -10.690371 -9.5950062e-05 -5.9575882e-05 0.00010934323 -0.00033761753 -10.690371 0 Loop time of 2.99498 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 = -10.6899824015 -10.6903708145 -10.6903708145 Force two-norm initial, final = 0.0779376 9.61027e-07 Force max component initial, final = 0.0759809 8.89793e-07 Final line search alpha, max atom move = 1 8.89793e-07 Iterations, force evaluations = 485 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4396 | 2.4396 | 2.4396 | 0.0 | 81.46 Neigh | 0.075289 | 0.075289 | 0.075289 | 0.0 | 2.51 Comm | 0.15705 | 0.15705 | 0.15705 | 0.0 | 5.24 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.03 Other | | 0.3219 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499504 -10.685994 -10.685994 7.1209858 -2.4595995 0.35512925 23.467428 -10.685994 0 1499600 -10.686254 -10.686254 0.64478487 0.67519044 0.3960868 0.86307737 -10.686254 0 1499700 -10.686255 -10.686255 -0.007420944 0.00068818586 -0.1560083 0.13305729 -10.686255 0 1499800 -10.686255 -10.686255 -0.0057096625 -0.00556732 -0.0093186621 -0.0022430055 -10.686255 0 1499900 -10.686255 -10.686255 0.0005638308 0.0003157661 0.0010849349 0.00029079142 -10.686255 0 1500000 -10.686255 -10.686255 -0.0005593626 -0.00090983502 -0.00060784355 -0.00016040922 -10.686255 0 1500098 -10.686255 -10.686255 -1.8771994e-06 -3.7645918e-06 -7.6014717e-07 -1.1068593e-06 -10.686255 0 Loop time of 3.63104 on 1 procs for 594 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6859940026 -10.686254686 -10.686254686 Force two-norm initial, final = 0.0634917 1.23088e-08 Force max component initial, final = 0.0618745 9.9296e-09 Final line search alpha, max atom move = 1 9.9296e-09 Iterations, force evaluations = 594 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1632 | 3.1632 | 3.1632 | 0.0 | 87.12 Neigh | 0.0864 | 0.0864 | 0.0864 | 0.0 | 2.38 Comm | 0.063043 | 0.063043 | 0.063043 | 0.0 | 1.74 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.03 Other | | 0.3171 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 24 Dangerous builds = 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 : 1500098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500098 -10.682929 -10.682929 5.2977541 -2.1849289 0.30193092 17.77626 -10.682929 0 1500100 -10.682937 -10.682937 0.26869927 1.2880852 1.2334518 -1.7154393 -10.682937 0 1500200 -10.683083 -10.683083 0.23257782 0.25575948 0.4708711 -0.028897122 -10.683083 0 1500300 -10.683084 -10.683084 0.01039585 0.013256514 0.012747466 0.0051835704 -10.683084 0 1500400 -10.683084 -10.683084 9.3127978e-05 0.00020240197 0.00020034671 -0.00012336475 -10.683084 0 1500453 -10.683084 -10.683084 1.0595627e-07 -9.9884778e-06 1.5063981e-06 8.7999485e-06 -10.683084 0 Loop time of 2.19295 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.6829289159 -10.6830835309 -10.6830835309 Force two-norm initial, final = 0.0482235 1.79781e-07 Force max component initial, final = 0.0468854 4.52431e-08 Final line search alpha, max atom move = 0.5 2.26216e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.945 | 1.945 | 1.945 | 0.0 | 88.69 Neigh | 0.023908 | 0.023908 | 0.023908 | 0.0 | 1.09 Comm | 0.013307 | 0.013307 | 0.013307 | 0.0 | 0.61 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.03 Other | | 0.2099 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 1500453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500453 -10.680734 -10.680734 4.1386706 -1.1062476 0.39149473 13.130765 -10.680734 0 1500500 -10.680816 -10.680816 -0.25539505 -0.62750214 -0.21412165 0.075438642 -10.680816 0 1500600 -10.680817 -10.680817 -0.03495751 0.039592838 -0.15348981 0.0090244464 -10.680817 0 1500700 -10.680818 -10.680818 -0.076039752 -0.059616467 -0.12926498 -0.039237809 -10.680818 0 1500800 -10.680818 -10.680818 -0.029640726 0.080024534 -0.053572062 -0.11537465 -10.680818 0 1500900 -10.680818 -10.680818 -0.013934462 -0.0058762498 -0.039545636 0.0036184989 -10.680818 0 1501000 -10.680818 -10.680818 -0.0004303592 0.0085641398 -0.0069236922 -0.0029315252 -10.680818 0 1501100 -10.680818 -10.680818 0.0010415869 0.0019922268 -0.00012587568 0.0012584096 -10.680818 0 1501192 -10.680818 -10.680818 0.00017440336 0.00035781598 9.3087582e-05 7.2306513e-05 -10.680818 0 Loop time of 4.42598 on 1 procs for 739 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6807340485 -10.6808184727 -10.6808184727 Force two-norm initial, final = 0.0354794 9.9875e-07 Force max component initial, final = 0.0346421 9.44211e-07 Final line search alpha, max atom move = 1 9.44211e-07 Iterations, force evaluations = 739 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7611 | 3.7611 | 3.7611 | 0.0 | 84.98 Neigh | 0.047399 | 0.047399 | 0.047399 | 0.0 | 1.07 Comm | 0.10403 | 0.10403 | 0.10403 | 0.0 | 2.35 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.03 Other | | 0.5118 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 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 : 1501192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501192 -10.679391 -10.679391 2.4167994 -0.90102667 0.1557654 7.9956593 -10.679391 0 1501200 -10.679413 -10.679413 4.3631119 4.7017477 3.7130188 4.6745691 -10.679413 0 1501300 -10.679423 -10.679423 -0.0039469526 -0.032672282 0.013068464 0.0077629603 -10.679423 0 1501400 -10.679423 -10.679423 0.0057259596 0.018958132 0.0024603607 -0.0042406135 -10.679423 0 1501500 -10.679423 -10.679423 -0.0029393546 0.0047308724 -0.011261206 -0.0022877303 -10.679423 0 1501600 -10.679423 -10.679423 -1.3360082e-05 0.00024870711 -9.840216e-05 -0.00019038519 -10.679423 0 1501700 -10.679423 -10.679423 0.00012038182 -3.3187765e-05 0.00054471332 -0.0001503801 -10.679423 0 1501800 -10.679423 -10.679423 1.871926e-05 2.3708565e-05 1.3219188e-05 1.9230026e-05 -10.679423 0 1501828 -10.679423 -10.679423 3.1366493e-06 3.3775632e-06 -4.3627575e-06 1.0395142e-05 -10.679423 0 Loop time of 3.78811 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6793906663 -10.679423002 -10.679423002 Force two-norm initial, final = 0.0216646 3.12561e-08 Force max component initial, final = 0.0210989 2.74307e-08 Final line search alpha, max atom move = 1 2.74307e-08 Iterations, force evaluations = 636 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2091 | 3.2091 | 3.2091 | 0.0 | 84.71 Neigh | 0.022501 | 0.022501 | 0.022501 | 0.0 | 0.59 Comm | 0.06324 | 0.06324 | 0.06324 | 0.0 | 1.67 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.03 Other | | 0.4918 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 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 : 1501828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501828 -10.678869 -10.678869 0.74150644 -0.75043982 -0.028941152 3.0039003 -10.678869 0 1501900 -10.678874 -10.678874 0.088795406 0.10971979 -0.018169724 0.17483615 -10.678874 0 1502000 -10.678874 -10.678874 -0.019059254 -0.027325161 -0.020611414 -0.0092411877 -10.678874 0 1502100 -10.678874 -10.678874 0.00040898733 8.219816e-05 0.0004636763 0.00068108752 -10.678874 0 1502143 -10.678874 -10.678874 -0.00046073485 -0.00017602733 -0.00050214263 -0.00070403459 -10.678874 0 Loop time of 1.88002 on 1 procs for 315 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6788690212 -10.6788744333 -10.6788744333 Force two-norm initial, final = 0.00835409 2.37021e-06 Force max component initial, final = 0.00792766 1.85803e-06 Final line search alpha, max atom move = 1 1.85803e-06 Iterations, force evaluations = 315 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.482 | 1.482 | 1.482 | 0.0 | 78.83 Neigh | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.06 Comm | 0.088806 | 0.088806 | 0.088806 | 0.0 | 4.72 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.021019 | 0.021019 | 0.021019 | 0.0 | 1.12 Other | | 0.2871 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 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 : 1502143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502143 -10.679164 -10.679164 -0.39380816 0.36043847 0.037595327 -1.5794583 -10.679164 0 1502200 -10.679166 -10.679166 0.0095265784 0.013238668 -0.0022618948 0.017602962 -10.679166 0 1502300 -10.679166 -10.679166 0.0041099692 0.0023573538 0.0094020429 0.00057051082 -10.679166 0 1502400 -10.679166 -10.679166 0.00017310772 -0.00015169249 0.00028059077 0.00039042487 -10.679166 0 1502424 -10.679166 -10.679166 0.00036889769 0.00038484719 0.00093514409 -0.00021329822 -10.679166 0 Loop time of 1.69419 on 1 procs for 281 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.679163536 -10.6791656234 -10.6791656234 Force two-norm initial, final = 0.00440758 2.73943e-06 Force max component initial, final = 0.00416856 2.46802e-06 Final line search alpha, max atom move = 1 2.46802e-06 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3752 | 1.3752 | 1.3752 | 0.0 | 81.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12834 | 0.12834 | 0.12834 | 0.0 | 7.58 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.03 Other | | 0.19 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502424 -10.680282 -10.680282 -1.8057857 0.86111082 -0.04485179 -6.2336162 -10.680282 0 1502500 -10.680303 -10.680303 -0.06196023 -0.065572856 -0.069770449 -0.050537384 -10.680303 0 1502600 -10.680303 -10.680303 -0.011483418 -0.046860994 0.025777969 -0.013367228 -10.680303 0 1502700 -10.680303 -10.680303 -0.0039687075 0.0095804992 0.00079581323 -0.022282435 -10.680303 0 1502800 -10.680303 -10.680303 -0.0014666494 -0.0015388665 0.00012853067 -0.0029896125 -10.680303 0 1502900 -10.680303 -10.680303 -0.0032726136 -0.0069764116 0.0027632615 -0.0056046907 -10.680303 0 1503000 -10.680303 -10.680303 -0.00073897605 -0.0006754309 -0.00068361359 -0.00085788366 -10.680303 0 1503100 -10.680303 -10.680303 -2.6480199e-05 -3.8336083e-06 -3.8704017e-05 -3.6902971e-05 -10.680303 0 1503128 -10.680303 -10.680303 -9.986346e-07 -6.4225976e-06 4.6455941e-06 -1.2189003e-06 -10.680303 0 Loop time of 4.19391 on 1 procs for 704 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6802817933 -10.6803027845 -10.6803027845 Force two-norm initial, final = 0.0169443 3.6629e-08 Force max component initial, final = 0.0164516 1.69485e-08 Final line search alpha, max atom move = 0.5 8.47425e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5058 | 3.5058 | 3.5058 | 0.0 | 83.59 Neigh | 0.022447 | 0.022447 | 0.022447 | 0.0 | 0.54 Comm | 0.12697 | 0.12697 | 0.12697 | 0.0 | 3.03 Output | 0.020602 | 0.020602 | 0.020602 | 0.0 | 0.49 Modify | 0.0013785 | 0.0013785 | 0.0013785 | 0.0 | 0.03 Other | | 0.5167 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 1503128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503128 -10.682238 -10.682238 -3.19375 1.0464162 -0.098250016 -10.529416 -10.682238 0 1503200 -10.682298 -10.682298 -0.55434557 -0.25856226 -0.52214914 -0.88232532 -10.682298 0 1503300 -10.682299 -10.682299 0.05435997 -0.0068030265 0.078980392 0.090902545 -10.682299 0 1503400 -10.682299 -10.682299 -0.034867031 0.010464024 -0.055094 -0.059971118 -10.682299 0 1503500 -10.682299 -10.682299 0.0061420649 -9.03142e-06 0.0098755673 0.0085596589 -10.682299 0 1503600 -10.682299 -10.682299 0.00058651307 0.00090529723 0.00017160414 0.00068263784 -10.682299 0 1503700 -10.682299 -10.682299 0.0013078203 0.002014266 -7.9016175e-05 0.0019882111 -10.682299 0 1503722 -10.682299 -10.682299 0.00016341883 9.6196341e-05 0.00027380578 0.00012025437 -10.682299 0 Loop time of 3.53483 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6822380289 -10.6822989288 -10.6822989288 Force two-norm initial, final = 0.0285082 9.50221e-07 Force max component initial, final = 0.0277862 7.22434e-07 Final line search alpha, max atom move = 1 7.22434e-07 Iterations, force evaluations = 594 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9965 | 2.9965 | 2.9965 | 0.0 | 84.77 Neigh | 0.01951 | 0.01951 | 0.01951 | 0.0 | 0.55 Comm | 0.098721 | 0.098721 | 0.098721 | 0.0 | 2.79 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.05828 | 0.05828 | 0.05828 | 0.0 | 1.65 Other | | 0.3616 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 1503722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503722 -10.68507 -10.68507 -4.4785897 1.6469055 -0.10133953 -14.981335 -10.68507 0 1503800 -10.685188 -10.685188 -0.10014479 0.18756032 0.064994178 -0.55298888 -10.685188 0 1503900 -10.685193 -10.685193 -0.16494956 0.0021318284 0.26850478 -0.76548528 -10.685193 0 1504000 -10.685193 -10.685193 -0.10979111 -0.085085981 -0.033984307 -0.21030305 -10.685193 0 1504100 -10.685193 -10.685193 0.0058609973 0.0038366135 0.0048139994 0.008932379 -10.685193 0 1504200 -10.685193 -10.685193 0.0015865177 0.0038754533 0.00016355629 0.00072054341 -10.685193 0 1504300 -10.685193 -10.685193 -0.0024560585 -0.0024629396 -0.002384553 -0.0025206828 -10.685193 0 1504400 -10.685193 -10.685193 0.0030009556 0.0029609297 0.0026233618 0.0034185755 -10.685193 0 1504428 -10.685193 -10.685193 -2.1313321e-07 1.5464741e-05 6.4454887e-06 -2.254963e-05 -10.685193 0 Loop time of 4.2448 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.685069673 -10.6851934907 -10.6851934907 Force two-norm initial, final = 0.0405847 3.43667e-07 Force max component initial, final = 0.0395274 1.01054e-07 Final line search alpha, max atom move = 0.5 5.05269e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7242 | 3.7242 | 3.7242 | 0.0 | 87.74 Neigh | 0.090087 | 0.090087 | 0.090087 | 0.0 | 2.12 Comm | 0.16445 | 0.16445 | 0.16445 | 0.0 | 3.87 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0014246 | 0.0014246 | 0.0014246 | 0.0 | 0.03 Other | | 0.2644 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 16 Dangerous builds = 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 : 1504428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504428 -10.688803 -10.688803 -5.8324042 2.045077 -0.14349752 -19.398792 -10.688803 0 1504500 -10.689007 -10.689007 -0.44652047 -0.59645782 -0.34729444 -0.39580916 -10.689007 0 1504600 -10.68901 -10.68901 0.13417872 0.30050994 0.24034559 -0.13831936 -10.68901 0 1504700 -10.689011 -10.689011 0.40439715 0.26468716 0.47861485 0.46988944 -10.689011 0 1504800 -10.689012 -10.689012 0.019756753 -0.14326659 0.30324551 -0.10070866 -10.689012 0 1504900 -10.689012 -10.689012 0.0021920427 -0.0093588877 -0.01246603 0.028401046 -10.689012 0 1505000 -10.689012 -10.689012 0.0222001 0.01996426 0.033999617 0.012636423 -10.689012 0 1505100 -10.689012 -10.689012 -0.00023395701 0.0016700354 -0.00066683873 -0.0017050677 -10.689012 0 1505200 -10.689012 -10.689012 -0.00067966447 -0.0033456228 0.0012594502 4.7179141e-05 -10.689012 0 1505300 -10.689012 -10.689012 -0.00061032823 -0.00074066984 -0.0004044481 -0.00068586676 -10.689012 0 1505400 -10.689012 -10.689012 -0.00012023272 3.0313841e-07 -0.00022407782 -0.00013692348 -10.689012 0 1505500 -10.689012 -10.689012 4.1598416e-06 -3.3402419e-06 -3.7423362e-06 1.9562103e-05 -10.689012 0 1505551 -10.689012 -10.689012 -6.4292043e-06 -2.1736282e-06 -5.6629778e-06 -1.1451007e-05 -10.689012 0 Loop time of 6.67417 on 1 procs for 1123 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.688803347 -10.6890118057 -10.6890118057 Force two-norm initial, final = 0.0525141 3.53051e-08 Force max component initial, final = 0.0511695 3.02049e-08 Final line search alpha, max atom move = 1 3.02049e-08 Iterations, force evaluations = 1123 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0158 | 6.0158 | 6.0158 | 0.0 | 90.14 Neigh | 0.028952 | 0.028952 | 0.028952 | 0.0 | 0.43 Comm | 0.11788 | 0.11788 | 0.11788 | 0.0 | 1.77 Output | 0.016669 | 0.016669 | 0.016669 | 0.0 | 0.25 Modify | 0.0022168 | 0.0022168 | 0.0022168 | 0.0 | 0.03 Other | | 0.4927 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 16 Dangerous builds = 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 : 1505551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505551 -10.693486 -10.693486 -7.3750375 2.2874057 -0.30987552 -24.102643 -10.693486 0 1505600 -10.693788 -10.693788 0.30778422 0.53266919 -0.096484287 0.48716775 -10.693788 0 1505700 -10.693802 -10.693802 -0.2350105 -0.41206147 0.076783655 -0.36975367 -10.693802 0 1505800 -10.693804 -10.693804 0.14116338 -0.11837932 0.42618294 0.11568652 -10.693804 0 1505900 -10.693805 -10.693805 0.025689172 -0.10478931 0.1256601 0.056196718 -10.693805 0 1506000 -10.693806 -10.693806 0.00050412075 0.00057669757 -0.0038028125 0.0047384772 -10.693806 0 1506100 -10.693806 -10.693806 5.0347313e-05 0.00068882749 0.0014989369 -0.0020367225 -10.693806 0 1506172 -10.693806 -10.693806 -3.4849998e-06 1.576936e-05 -1.3054978e-05 -1.3169381e-05 -10.693806 0 Loop time of 3.77506 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6934856579 -10.6938055239 -10.6938055239 Force two-norm initial, final = 0.0651426 1.04615e-07 Force max component initial, final = 0.0635565 4.15637e-08 Final line search alpha, max atom move = 1 4.15637e-08 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.087 | 3.087 | 3.087 | 0.0 | 81.77 Neigh | 0.070037 | 0.070037 | 0.070037 | 0.0 | 1.86 Comm | 0.1904 | 0.1904 | 0.1904 | 0.0 | 5.04 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.021649 | 0.021649 | 0.021649 | 0.0 | 0.57 Other | | 0.4057 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506172 -10.699156 -10.699156 -8.6726636 2.4674383 -0.27069808 -28.214731 -10.699156 0 1506200 -10.699543 -10.699543 0.42401514 0.48037878 -0.42205207 1.2137187 -10.699543 0 1506300 -10.699592 -10.699592 0.015359043 -0.39842467 0.40327559 0.04122621 -10.699592 0 1506400 -10.699598 -10.699598 -0.013049229 -0.0022361868 -0.027525667 -0.009385833 -10.699598 0 1506500 -10.699598 -10.699598 -0.010453172 -0.0091165323 -0.0072461355 -0.014996849 -10.699598 0 1506600 -10.699598 -10.699598 0.00013533176 0.00033570403 -0.00043773649 0.00050802776 -10.699598 0 1506667 -10.699598 -10.699598 -0.00022222183 -0.00032764696 -0.00011621439 -0.00022280415 -10.699598 0 Loop time of 3.06388 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6991564422 -10.6995978771 -10.6995978771 Force two-norm initial, final = 0.0762004 1.4864e-06 Force max component initial, final = 0.0743698 8.63178e-07 Final line search alpha, max atom move = 1 8.63178e-07 Iterations, force evaluations = 495 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3323 | 2.3323 | 2.3323 | 0.0 | 76.12 Neigh | 0.13531 | 0.13531 | 0.13531 | 0.0 | 4.42 Comm | 0.13736 | 0.13736 | 0.13736 | 0.0 | 4.48 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.021465 | 0.021465 | 0.021465 | 0.0 | 0.70 Other | | 0.4373 | | | 14.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 32 Dangerous builds = 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 : 1506667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506667 -10.705801 -10.705801 -9.6622094 2.9239578 -0.13744549 -31.77314 -10.705801 0 1506700 -10.706318 -10.706318 -0.80303518 -2.309022 -0.15888047 0.058796928 -10.706318 0 1506800 -10.706354 -10.706354 -0.054414685 -1.4124683 0.5874098 0.66181447 -10.706354 0 1506900 -10.706366 -10.706366 -0.1451547 -0.86742799 0.42645738 0.0055065131 -10.706366 0 1507000 -10.706368 -10.706368 -0.024618482 -0.38402256 0.29650289 0.013664226 -10.706368 0 1507100 -10.70637 -10.70637 -0.01899461 -0.012102722 -0.022611899 -0.022269209 -10.70637 0 1507200 -10.70637 -10.70637 -0.00055700545 0.0097902527 0.00033931421 -0.011800583 -10.70637 0 1507300 -10.70637 -10.70637 0.00062107897 0.00067107479 0.00074273029 0.00044943183 -10.70637 0 1507339 -10.70637 -10.70637 -0.00013846895 -7.7047197e-05 -4.2354873e-05 -0.00029600479 -10.70637 0 Loop time of 4.1048 on 1 procs for 672 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7058012421 -10.7063696334 -10.7063696334 Force two-norm initial, final = 0.0858427 9.37906e-07 Force max component initial, final = 0.0837111 7.7989e-07 Final line search alpha, max atom move = 1 7.7989e-07 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3203 | 3.3203 | 3.3203 | 0.0 | 80.89 Neigh | 0.07242 | 0.07242 | 0.07242 | 0.0 | 1.76 Comm | 0.1273 | 0.1273 | 0.1273 | 0.0 | 3.10 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0013199 | 0.0013199 | 0.0013199 | 0.0 | 0.03 Other | | 0.5832 | | | 14.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 29 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 : 1507339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507339 -10.713341 -10.713341 -10.859002 2.1370258 0.12139093 -34.835423 -10.713341 0 1507400 -10.714004 -10.714004 -0.3906695 -1.3641909 -0.12696223 0.31914463 -10.714004 0 1507500 -10.714027 -10.714027 -0.37248038 -0.54639715 -0.18469286 -0.38635112 -10.714027 0 1507600 -10.714031 -10.714031 -0.38378484 -0.50544166 -0.096312658 -0.54960019 -10.714031 0 1507700 -10.714035 -10.714035 0.27778074 0.6817571 0.88952283 -0.7379377 -10.714035 0 1507800 -10.714036 -10.714036 0.0021156167 0.0035716982 0.00032313959 0.0024520122 -10.714036 0 1507900 -10.714036 -10.714036 0.0007908437 0.0014701359 0.001921296 -0.0010189008 -10.714036 0 1508000 -10.714036 -10.714036 3.3660339e-06 7.253655e-08 -5.0766814e-06 1.5102246e-05 -10.714036 0 1508045 -10.714036 -10.714036 -1.1847448e-09 -2.5527535e-09 3.4033312e-09 -4.4048121e-09 -10.714036 0 Loop time of 4.38707 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7133405867 -10.7140364548 -10.7140364548 Force two-norm initial, final = 0.0939103 2.54529e-09 Force max component initial, final = 0.0917334 6.60258e-10 Final line search alpha, max atom move = 0.5 3.30129e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5418 | 3.5418 | 3.5418 | 0.0 | 80.73 Neigh | 0.21583 | 0.21583 | 0.21583 | 0.0 | 4.92 Comm | 0.20734 | 0.20734 | 0.20734 | 0.0 | 4.73 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.017786 | 0.017786 | 0.017786 | 0.0 | 0.41 Other | | 0.4041 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508045 -10.721613 -10.721613 -11.345461 1.7325401 0.87378632 -36.64271 -10.721613 0 1508100 -10.722356 -10.722356 -5.0943891 -4.1885533 -6.8496026 -4.2450114 -10.722356 0 1508200 -10.722389 -10.722389 -0.47717107 -0.23469999 -0.66211249 -0.53470072 -10.722389 0 1508300 -10.722392 -10.722392 -0.29355592 -0.20992697 -0.42398093 -0.24675985 -10.722392 0 1508400 -10.722395 -10.722395 -0.18835406 -0.17541467 -0.074197856 -0.31544964 -10.722395 0 1508500 -10.722397 -10.722397 0.041086857 0.025377586 0.061245357 0.03663763 -10.722397 0 1508600 -10.722397 -10.722397 0.018613865 0.0013130271 0.038342288 0.01618628 -10.722397 0 1508700 -10.722397 -10.722397 0.028574548 0.059751684 -0.0057358671 0.031707827 -10.722397 0 1508800 -10.722397 -10.722397 0.0010334188 0.0054853756 -0.004186649 0.0018015298 -10.722397 0 1508900 -10.722397 -10.722397 0.0021174766 0.0010655997 0.0013935921 0.003893238 -10.722397 0 1508994 -10.722397 -10.722397 -0.00014299862 -5.5051116e-06 -0.00045079612 2.7305362e-05 -10.722397 0 Loop time of 5.7769 on 1 procs for 949 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7216134446 -10.7223969244 -10.7223969244 Force two-norm initial, final = 0.0987432 1.24226e-06 Force max component initial, final = 0.0964399 1.18587e-06 Final line search alpha, max atom move = 1 1.18587e-06 Iterations, force evaluations = 949 1897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6481 | 4.6481 | 4.6481 | 0.0 | 80.46 Neigh | 0.15842 | 0.15842 | 0.15842 | 0.0 | 2.74 Comm | 0.26427 | 0.26427 | 0.26427 | 0.0 | 4.57 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0018733 | 0.0018733 | 0.0018733 | 0.0 | 0.03 Other | | 0.704 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 1508994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508994 -10.730266 -10.730266 -11.634729 0.61598748 1.3846917 -36.904866 -10.730266 0 1509000 -10.7308 -10.7308 -1.6298368 -1.0753129 -1.1266215 -2.6875759 -10.7308 0 1509100 -10.731058 -10.731058 -0.23725647 -0.51865431 0.042853337 -0.23596842 -10.731058 0 1509200 -10.731069 -10.731069 0.090421673 0.37833163 0.20531381 -0.31238042 -10.731069 0 1509300 -10.731069 -10.731069 -0.039160322 -0.040618545 -0.059418179 -0.017444241 -10.731069 0 1509400 -10.731069 -10.731069 0.014989289 0.014712495 0.0039542848 0.026301086 -10.731069 0 1509500 -10.731069 -10.731069 -0.019839809 -0.01821141 0.016270791 -0.057578809 -10.731069 0 1509600 -10.731069 -10.731069 0.0017021187 0.00067406293 -0.018262929 0.022695222 -10.731069 0 1509700 -10.731069 -10.731069 0.0012536471 0.0012211742 0.0013207463 0.0012190209 -10.731069 0 1509800 -10.731069 -10.731069 0.00027542779 0.00018800512 0.00018852033 0.0004497579 -10.731069 0 1509900 -10.731069 -10.731069 2.9706735e-05 3.0450464e-05 3.0555395e-05 2.8114346e-05 -10.731069 0 1510000 -10.731069 -10.731069 3.7775409e-07 5.0465185e-07 5.0682879e-07 1.2178163e-07 -10.731069 0 1510057 -10.731069 -10.731069 -6.8703052e-10 -4.6075859e-10 -8.2677741e-10 -7.7355555e-10 -10.731069 0 Loop time of 6.45402 on 1 procs for 1063 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7302657961 -10.7310694432 -10.7310694432 Force two-norm initial, final = 0.0994086 2.8811e-11 Force max component initial, final = 0.097076 5.62453e-12 Final line search alpha, max atom move = 0.5 2.81227e-12 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4203 | 5.4203 | 5.4203 | 0.0 | 83.98 Neigh | 0.097095 | 0.097095 | 0.097095 | 0.0 | 1.50 Comm | 0.23535 | 0.23535 | 0.23535 | 0.0 | 3.65 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.01 Modify | 0.038768 | 0.038768 | 0.038768 | 0.0 | 0.60 Other | | 0.6621 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 1510057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510057 -10.738707 -10.738707 -11.163085 -0.9860833 2.2694164 -34.772587 -10.738707 0 1510100 -10.739364 -10.739364 -0.53315151 -7.9753205 1.3330472 5.0428188 -10.739364 0 1510200 -10.739397 -10.739397 0.53172262 0.75552811 0.88109342 -0.041453649 -10.739397 0 1510300 -10.739408 -10.739408 0.41121576 0.2359744 0.62374539 0.37392748 -10.739408 0 1510400 -10.739418 -10.739418 0.35204899 0.75795634 -0.015919732 0.31411035 -10.739418 0 1510500 -10.739418 -10.739418 -0.031154977 -0.027222871 -0.041009289 -0.025232771 -10.739418 0 1510600 -10.739418 -10.739418 0.001136722 0.0033399978 0.0024547056 -0.0023845375 -10.739418 0 1510700 -10.739418 -10.739418 6.5305782e-06 -1.2202932e-05 3.2459628e-06 2.8548704e-05 -10.739418 0 1510800 -10.739418 -10.739418 2.4959317e-07 2.8429331e-06 -8.5824126e-07 -1.2359123e-06 -10.739418 0 1510900 -10.739418 -10.739418 -4.3893671e-07 -3.5934064e-07 -4.6343763e-07 -4.9403186e-07 -10.739418 0 1511000 -10.739418 -10.739418 1.3703298e-08 -4.4760889e-08 6.2339509e-08 2.3531273e-08 -10.739418 0 1511059 -10.739418 -10.739418 2.927338e-08 -1.3570571e-08 5.9769823e-08 4.1620889e-08 -10.739418 0 Loop time of 6.12343 on 1 procs for 1002 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7387070938 -10.7394180744 -10.7394180744 Force two-norm initial, final = 0.0938364 2.2184e-10 Force max component initial, final = 0.0914176 1.57062e-10 Final line search alpha, max atom move = 1 1.57062e-10 Iterations, force evaluations = 1002 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0794 | 5.0794 | 5.0794 | 0.0 | 82.95 Neigh | 0.12783 | 0.12783 | 0.12783 | 0.0 | 2.09 Comm | 0.19705 | 0.19705 | 0.19705 | 0.0 | 3.22 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.01 Modify | 0.022376 | 0.022376 | 0.022376 | 0.0 | 0.37 Other | | 0.6965 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 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 : 1511059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511059 -10.74611 -10.74611 -9.6211954 -2.9334132 3.6681158 -29.598289 -10.74611 0 1511100 -10.746587 -10.746587 -0.27233452 -0.31187355 0.45992757 -0.96505757 -10.746587 0 1511200 -10.746617 -10.746617 -0.55864895 0.27692098 -1.0664129 -0.88645497 -10.746617 0 1511300 -10.746624 -10.746624 0.30186265 0.40322255 0.096765613 0.40559981 -10.746624 0 1511400 -10.746626 -10.746626 -0.2255875 -0.44480246 -0.11208453 -0.1198755 -10.746626 0 1511500 -10.746627 -10.746627 0.0061961409 -0.034654868 0.048324878 0.004918412 -10.746627 0 1511600 -10.746627 -10.746627 -0.017412854 -0.012509828 -0.024900702 -0.014828031 -10.746627 0 1511700 -10.746627 -10.746627 -0.0087304902 0.019601819 -0.03882737 -0.0069659189 -10.746627 0 1511800 -10.746627 -10.746627 0.00020182982 -0.00013322458 -0.00070677297 0.001445487 -10.746627 0 1511900 -10.746627 -10.746627 -0.0033897693 -0.0037424525 -0.0019525582 -0.0044742973 -10.746627 0 1511920 -10.746627 -10.746627 0.00072065745 0.00087672695 0.00068255412 0.00060269129 -10.746627 0 Loop time of 5.25338 on 1 procs for 861 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7461102319 -10.7466272035 -10.7466272035 Force two-norm initial, final = 0.0806569 3.47225e-06 Force max component initial, final = 0.0777772 2.30279e-06 Final line search alpha, max atom move = 1 2.30279e-06 Iterations, force evaluations = 861 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3886 | 4.3886 | 4.3886 | 0.0 | 83.54 Neigh | 0.096296 | 0.096296 | 0.096296 | 0.0 | 1.83 Comm | 0.089498 | 0.089498 | 0.089498 | 0.0 | 1.70 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Modify | 0.0017183 | 0.0017183 | 0.0017183 | 0.0 | 0.03 Other | | 0.6769 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1511920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511920 -10.75159 -10.75159 -7.062823 -5.116107 5.3316767 -21.404039 -10.75159 0 1512000 -10.75186 -10.75186 -0.35363291 -0.23085907 -0.1049731 -0.72506657 -10.75186 0 1512100 -10.751862 -10.751862 0.035242953 0.043167819 0.14451524 -0.081954199 -10.751862 0 1512200 -10.751862 -10.751862 0.074471856 0.057090074 0.090751514 0.07557398 -10.751862 0 1512300 -10.751862 -10.751862 -0.0040212967 -0.0073057161 -0.0014323477 -0.0033258263 -10.751862 0 1512344 -10.751862 -10.751862 -0.0014684151 -0.00080326655 -0.0022735323 -0.0013284465 -10.751862 0 Loop time of 2.58774 on 1 procs for 424 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.751589656 -10.7518618477 -10.7518618477 Force two-norm initial, final = 0.0608512 7.9076e-06 Force max component initial, final = 0.0562231 5.96967e-06 Final line search alpha, max atom move = 1 5.96967e-06 Iterations, force evaluations = 424 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2778 | 2.2778 | 2.2778 | 0.0 | 88.02 Neigh | 0.051249 | 0.051249 | 0.051249 | 0.0 | 1.98 Comm | 0.056645 | 0.056645 | 0.056645 | 0.0 | 2.19 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.03 Other | | 0.2011 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1512344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512344 -10.754465 -10.754465 -3.7240856 -7.1690887 7.0092779 -11.012446 -10.754465 0 1512400 -10.754541 -10.754541 0.26058609 0.17498791 0.08372997 0.52304038 -10.754541 0 1512500 -10.754543 -10.754543 0.0074936847 -0.014506108 0.023516447 0.013470715 -10.754543 0 1512600 -10.754543 -10.754543 0.0014893589 0.0033250625 0.0018181913 -0.00067517711 -10.754543 0 1512622 -10.754543 -10.754543 -0.0014674372 -0.00084185258 -0.0023456172 -0.0012148417 -10.754543 0 Loop time of 1.69462 on 1 procs for 278 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7544649445 -10.7545429977 -10.7545429977 Force two-norm initial, final = 0.0397125 8.13593e-06 Force max component initial, final = 0.0289193 6.15776e-06 Final line search alpha, max atom move = 1 6.15776e-06 Iterations, force evaluations = 278 555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.471 | 1.471 | 1.471 | 0.0 | 86.80 Neigh | 0.023531 | 0.023531 | 0.023531 | 0.0 | 1.39 Comm | 0.071306 | 0.071306 | 0.071306 | 0.0 | 4.21 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.03 Other | | 0.1281 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1512622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512622 -10.75459 -10.75459 0.038432688 -8.5118585 8.4492225 0.17793404 -10.75459 0 1512700 -10.754599 -10.754599 -0.063890367 -0.087634247 0.0049164009 -0.10895325 -10.754599 0 1512800 -10.7546 -10.7546 -0.18087972 -0.30016426 -0.16006638 -0.082408522 -10.7546 0 1512900 -10.7546 -10.7546 -0.021075891 -0.020695279 -0.021386652 -0.021145742 -10.7546 0 1513000 -10.7546 -10.7546 -0.0073552219 -0.00033965091 -0.012955924 -0.0087700905 -10.7546 0 1513100 -10.7546 -10.7546 0.0016678227 0.0015144402 0.0018030828 0.001685945 -10.7546 0 1513200 -10.7546 -10.7546 -0.00064077456 -0.00076248506 -0.00070114327 -0.00045869534 -10.7546 0 1513207 -10.7546 -10.7546 -0.00013407229 0.00043600168 -0.00044346774 -0.00039475081 -10.7546 0 Loop time of 3.47681 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7545896328 -10.7545998572 -10.7545998572 Force two-norm initial, final = 0.0315482 2.48881e-06 Force max component initial, final = 0.0223496 1.16417e-06 Final line search alpha, max atom move = 1 1.16417e-06 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9846 | 2.9846 | 2.9846 | 0.0 | 85.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081807 | 0.081807 | 0.081807 | 0.0 | 2.35 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.03 Other | | 0.4091 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513207 -10.752425 -10.752425 3.1424928 -9.1947102 9.138096 9.4840927 -10.752425 0 1513300 -10.75248 -10.75248 -0.13608983 -0.099464701 -0.24878415 -0.060020639 -10.75248 0 1513400 -10.75248 -10.75248 -0.0095844242 -0.0072714329 -0.0061803347 -0.015301505 -10.75248 0 1513500 -10.75248 -10.75248 -0.0052918075 -0.013616065 -0.013031885 0.010772528 -10.75248 0 1513600 -10.75248 -10.75248 0.01003156 0.0077525264 0.0070496631 0.01529249 -10.75248 0 1513700 -10.75248 -10.75248 -0.00092683663 -0.00075245255 -0.0012129739 -0.00081508342 -10.75248 0 1513800 -10.75248 -10.75248 0.00017435067 0.0010326997 -0.0006185763 0.00010892859 -10.75248 0 1513819 -10.75248 -10.75248 -0.00029499543 -0.001060718 0.0003594832 -0.00018375153 -10.75248 0 Loop time of 3.62936 on 1 procs for 612 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7524254879 -10.752480036 -10.752480036 Force two-norm initial, final = 0.0425583 3.17301e-06 Force max component initial, final = 0.0249025 2.78614e-06 Final line search alpha, max atom move = 1 2.78614e-06 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2403 | 3.2403 | 3.2403 | 0.0 | 89.28 Neigh | 0.022554 | 0.022554 | 0.022554 | 0.0 | 0.62 Comm | 0.078902 | 0.078902 | 0.078902 | 0.0 | 2.17 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.03 Other | | 0.2862 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 1513819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513819 -10.755681 -10.755681 -4.2084978 -0.54034022 1.0619397 -13.147093 -10.755681 0 1513900 -10.755777 -10.755777 0.52144796 1.2585986 -0.011882441 0.3176277 -10.755777 0 1514000 -10.755782 -10.755782 -0.077255185 -0.0037151484 -0.51843115 0.29038075 -10.755782 0 1514100 -10.755784 -10.755784 0.034879563 -0.12935016 0.1671401 0.066848741 -10.755784 0 1514200 -10.755784 -10.755784 -0.044772833 -0.055047244 -0.00052242954 -0.078748825 -10.755784 0 1514300 -10.755784 -10.755784 0.0012557111 -0.01446873 0.05698825 -0.038752387 -10.755784 0 1514400 -10.755784 -10.755784 0.011559737 0.0085499466 0.021758619 0.0043706462 -10.755784 0 1514500 -10.755784 -10.755784 0.023158308 0.026297335 0.01098826 0.032189329 -10.755784 0 1514600 -10.755784 -10.755784 0.0036032966 0.003658219 0.0040036248 0.003148046 -10.755784 0 1514700 -10.755784 -10.755784 -0.00024613325 -8.8376039e-05 -7.2039988e-06 -0.00064281972 -10.755784 0 1514769 -10.755784 -10.755784 -5.9228105e-07 1.4929412e-05 1.7006324e-06 -1.8406887e-05 -10.755784 0 Loop time of 5.67714 on 1 procs for 950 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7556814392 -10.7557839528 -10.7557839528 Force two-norm initial, final = 0.0355926 6.27806e-08 Force max component initial, final = 0.0345241 4.83398e-08 Final line search alpha, max atom move = 1 4.83398e-08 Iterations, force evaluations = 950 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9967 | 4.9967 | 4.9967 | 0.0 | 88.01 Neigh | 0.060592 | 0.060592 | 0.060592 | 0.0 | 1.07 Comm | 0.15248 | 0.15248 | 0.15248 | 0.0 | 2.69 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0017977 | 0.0017977 | 0.0017977 | 0.0 | 0.03 Other | | 0.4653 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514769 -10.752644 -10.752644 4.2417845 -10.533354 10.139104 13.119604 -10.752644 0 1514800 -10.752738 -10.752738 0.057818322 -0.0018867171 0.0083023301 0.16703935 -10.752738 0 1514900 -10.752743 -10.752743 0.0036465853 -0.0033846811 0.0094005909 0.0049238461 -10.752743 0 1515000 -10.752743 -10.752743 0.018084632 0.046028175 -0.028255903 0.036481623 -10.752743 0 1515100 -10.752743 -10.752743 0.0043378632 0.008595875 0.0053260199 -0.00090830528 -10.752743 0 1515200 -10.752743 -10.752743 -0.00092580564 -0.0016376726 -0.00095548396 -0.00018426033 -10.752743 0 1515300 -10.752743 -10.752743 0.00099111826 0.00078693608 0.00061825723 0.0015681615 -10.752743 0 1515400 -10.752743 -10.752743 -7.0739005e-05 0.00051703216 -0.00016580365 -0.00056344553 -10.752743 0 1515452 -10.752743 -10.752743 0.00041392344 0.00043996258 0.0004121792 0.00038962855 -10.752743 0 Loop time of 4.02592 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7526440122 -10.7527434002 -10.7527434002 Force two-norm initial, final = 0.0521886 1.88725e-06 Force max component initial, final = 0.0344467 1.15565e-06 Final line search alpha, max atom move = 1 1.15565e-06 Iterations, force evaluations = 683 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2273 | 3.2273 | 3.2273 | 0.0 | 80.16 Neigh | 0.02253 | 0.02253 | 0.02253 | 0.0 | 0.56 Comm | 0.19952 | 0.19952 | 0.19952 | 0.0 | 4.96 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0013237 | 0.0013237 | 0.0013237 | 0.0 | 0.03 Other | | 0.575 | | | 14.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515452 -10.74874 -10.74874 5.3246416 -9.8769612 9.2904484 16.560437 -10.74874 0 1515500 -10.74888 -10.74888 0.1641774 0.119591 -0.63006714 1.0030083 -10.74888 0 1515600 -10.748888 -10.748888 0.34208169 0.56796783 0.066328193 0.39194905 -10.748888 0 1515700 -10.748891 -10.748891 -0.30431272 -0.56940381 -0.27876984 -0.064764504 -10.748891 0 1515800 -10.748892 -10.748892 -0.0088302265 -0.02614405 0.081208724 -0.081555353 -10.748892 0 1515900 -10.748892 -10.748892 0.002668014 0.0005081356 0.0028461627 0.0046497437 -10.748892 0 1516000 -10.748892 -10.748892 0.00010914829 0.00023345911 0.00014448962 -5.0503875e-05 -10.748892 0 1516100 -10.748892 -10.748892 2.0266783e-05 4.9312877e-05 -1.164206e-05 2.3129533e-05 -10.748892 0 1516120 -10.748892 -10.748892 5.953156e-05 4.9028936e-05 2.8482305e-05 0.00010108344 -10.748892 0 Loop time of 3.98658 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7487396076 -10.7488923102 -10.7488923102 Force two-norm initial, final = 0.0571119 3.095e-07 Force max component initial, final = 0.0434872 2.65421e-07 Final line search alpha, max atom move = 1 2.65421e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4433 | 3.4433 | 3.4433 | 0.0 | 86.37 Neigh | 0.0053823 | 0.0053823 | 0.0053823 | 0.0 | 0.14 Comm | 0.089351 | 0.089351 | 0.089351 | 0.0 | 2.24 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0013127 | 0.0013127 | 0.0013127 | 0.0 | 0.03 Other | | 0.447 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 1516120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516120 -10.744749 -10.744749 5.8141628 -8.1580481 8.1259573 17.474579 -10.744749 0 1516200 -10.744912 -10.744912 0.032240884 0.22600709 0.024152864 -0.15343731 -10.744912 0 1516300 -10.744914 -10.744914 0.039017329 0.1320232 -0.095884393 0.080913177 -10.744914 0 1516400 -10.744914 -10.744914 -0.045249628 -0.059072246 -0.030264178 -0.046412461 -10.744914 0 1516500 -10.744914 -10.744914 -0.0013267458 -0.00021127897 -0.0043834975 0.00061453913 -10.744914 0 1516600 -10.744914 -10.744914 0.014961642 0.017906016 0.023587547 0.0033913625 -10.744914 0 1516700 -10.744914 -10.744914 -0.0010125769 -0.0011498922 -0.0010963727 -0.00079146576 -10.744914 0 1516800 -10.744914 -10.744914 0.00011755786 7.3974551e-05 5.9281848e-05 0.00021941718 -10.744914 0 1516829 -10.744914 -10.744914 4.4192426e-07 -1.1844699e-06 4.7699169e-06 -2.2596743e-06 -10.744914 0 Loop time of 4.24169 on 1 procs for 709 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7447485492 -10.7449140721 -10.7449140721 Force two-norm initial, final = 0.0559822 1.62115e-07 Force max component initial, final = 0.0458961 4.86807e-08 Final line search alpha, max atom move = 0.5 2.43404e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8177 | 3.8177 | 3.8177 | 0.0 | 90.01 Neigh | 0.047121 | 0.047121 | 0.047121 | 0.0 | 1.11 Comm | 0.10299 | 0.10299 | 0.10299 | 0.0 | 2.43 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0013335 | 0.0013335 | 0.0013335 | 0.0 | 0.03 Other | | 0.2723 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 1516829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516829 -10.741144 -10.741144 5.259921 -6.6768302 6.4436908 16.012902 -10.741144 0 1516900 -10.741279 -10.741279 -0.084286555 0.013372778 -0.089980152 -0.17625229 -10.741279 0 1517000 -10.741281 -10.741281 0.074676908 0.081109743 0.02165335 0.12126763 -10.741281 0 1517100 -10.741282 -10.741282 -0.050928608 -0.066265164 -0.021540533 -0.064980128 -10.741282 0 1517200 -10.741282 -10.741282 0.062820526 -0.021015075 0.13573759 0.07373906 -10.741282 0 1517300 -10.741282 -10.741282 -0.013982844 -0.021386516 -0.010217499 -0.010344519 -10.741282 0 1517400 -10.741282 -10.741282 0.0030205313 0.004653358 0.00096631566 0.0034419203 -10.741282 0 1517500 -10.741282 -10.741282 -0.0026664984 0.00053722711 -0.0058365723 -0.00270015 -10.741282 0 1517600 -10.741282 -10.741282 2.7351565e-05 0.00019920743 0.00028395667 -0.0004011094 -10.741282 0 1517700 -10.741282 -10.741282 -1.7171657e-05 0.00026632927 -0.00045258379 0.00013473955 -10.741282 0 1517709 -10.741282 -10.741282 0.00011549668 -0.00024749883 0.00036102448 0.0002329644 -10.741282 0 Loop time of 5.2416 on 1 procs for 880 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7411437809 -10.7412817767 -10.7412817767 Force two-norm initial, final = 0.0495772 1.35682e-06 Force max component initial, final = 0.0420657 9.48514e-07 Final line search alpha, max atom move = 1 9.48514e-07 Iterations, force evaluations = 880 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5504 | 4.5504 | 4.5504 | 0.0 | 86.81 Neigh | 0.024716 | 0.024716 | 0.024716 | 0.0 | 0.47 Comm | 0.16181 | 0.16181 | 0.16181 | 0.0 | 3.09 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Modify | 0.0017383 | 0.0017383 | 0.0017383 | 0.0 | 0.03 Other | | 0.5026 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517709 -10.738228 -10.738228 4.4844307 -4.8692335 4.9165123 13.406013 -10.738228 0 1517800 -10.738322 -10.738322 0.021943185 0.15176714 0.1110757 -0.19701329 -10.738322 0 1517900 -10.738323 -10.738323 -0.0029521931 0.0012994703 0.0058879936 -0.016044043 -10.738323 0 1518000 -10.738323 -10.738323 -0.00012646783 -6.8393457e-06 5.9781388e-05 -0.00043234554 -10.738323 0 1518064 -10.738323 -10.738323 2.6363291e-07 7.5812176e-05 -7.6952422e-05 1.9311446e-06 -10.738323 0 Loop time of 2.12404 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7382277889 -10.7383228504 -10.7383228504 Force two-norm initial, final = 0.0404351 4.68711e-07 Force max component initial, final = 0.0352241 2.02215e-07 Final line search alpha, max atom move = 0.5 1.01108e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8358 | 1.8358 | 1.8358 | 0.0 | 86.43 Neigh | 0.040015 | 0.040015 | 0.040015 | 0.0 | 1.88 Comm | 0.086211 | 0.086211 | 0.086211 | 0.0 | 4.06 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.03 Other | | 0.1612 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 1518064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518064 -10.736173 -10.736173 3.1923088 -3.2685993 3.3191839 9.5263419 -10.736173 0 1518100 -10.736219 -10.736219 0.17200492 0.1220333 0.3850374 0.0089440574 -10.736219 0 1518200 -10.736222 -10.736222 0.046849709 0.1388583 0.00019617384 0.0014946531 -10.736222 0 1518300 -10.736222 -10.736222 0.001552695 -0.025866759 0.0050413052 0.025483539 -10.736222 0 1518400 -10.736222 -10.736222 -0.002734587 0.00056240488 0.0053043271 -0.014070493 -10.736222 0 1518500 -10.736222 -10.736222 -0.00026624864 0.0023823801 -0.0016217526 -0.0015593734 -10.736222 0 1518600 -10.736222 -10.736222 -0.0019584288 0.0010747867 -0.0022637421 -0.0046863309 -10.736222 0 1518700 -10.736222 -10.736222 -0.0001660861 0.00073859136 0.0003143172 -0.0015511669 -10.736222 0 1518800 -10.736222 -10.736222 9.2393235e-05 -2.4181899e-05 -8.9349594e-07 0.0003022551 -10.736222 0 1518900 -10.736222 -10.736222 0.00014664927 0.00018951991 0.00012062047 0.00012980744 -10.736222 0 1519000 -10.736222 -10.736222 -2.8675183e-06 -8.5357179e-07 1.1381537e-05 -1.913052e-05 -10.736222 0 1519056 -10.736222 -10.736222 -1.5716377e-06 -1.7934616e-06 -1.4701343e-06 -1.4513171e-06 -10.736222 0 Loop time of 5.91776 on 1 procs for 992 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7361733576 -10.7362221171 -10.7362221171 Force two-norm initial, final = 0.0284409 8.28537e-09 Force max component initial, final = 0.0250345 4.71391e-09 Final line search alpha, max atom move = 1 4.71391e-09 Iterations, force evaluations = 992 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8631 | 4.8631 | 4.8631 | 0.0 | 82.18 Neigh | 0.020644 | 0.020644 | 0.020644 | 0.0 | 0.35 Comm | 0.11273 | 0.11273 | 0.11273 | 0.0 | 1.90 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.01 Modify | 0.001914 | 0.001914 | 0.001914 | 0.0 | 0.03 Other | | 0.919 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519056 -10.735081 -10.735081 1.9137835 -1.4719994 1.7454931 5.4678568 -10.735081 0 1519100 -10.735097 -10.735097 0.1723037 0.023245037 0.2833581 0.21030797 -10.735097 0 1519200 -10.735097 -10.735097 -0.056806959 0.020356814 -0.084703886 -0.10607381 -10.735097 0 1519300 -10.735097 -10.735097 -0.0029848148 0.008392708 0.056142164 -0.073489316 -10.735097 0 1519400 -10.735097 -10.735097 -0.027159854 -0.051042052 -0.016772702 -0.013664807 -10.735097 0 1519500 -10.735097 -10.735097 0.0030818834 0.0029746061 0.0024684144 0.0038026296 -10.735097 0 1519600 -10.735097 -10.735097 0.00050114672 0.0015762963 0.00093987945 -0.0010127356 -10.735097 0 1519700 -10.735097 -10.735097 -1.5435084e-06 -6.5894931e-07 -7.3256121e-07 -3.2390148e-06 -10.735097 0 1519800 -10.735097 -10.735097 2.5037949e-07 4.4928224e-07 4.2010015e-07 -1.1824393e-07 -10.735097 0 1519840 -10.735097 -10.735097 -1.0804368e-07 -5.0465327e-07 -4.4493282e-07 6.2545506e-07 -10.735097 0 Loop time of 4.7094 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7350814285 -10.735097217 -10.735097217 Force two-norm initial, final = 0.015895 2.45017e-09 Force max component initial, final = 0.0143709 1.64383e-09 Final line search alpha, max atom move = 1 1.64383e-09 Iterations, force evaluations = 784 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0611 | 4.0611 | 4.0611 | 0.0 | 86.23 Neigh | 0.044526 | 0.044526 | 0.044526 | 0.0 | 0.95 Comm | 0.1707 | 0.1707 | 0.1707 | 0.0 | 3.62 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0015204 | 0.0015204 | 0.0015204 | 0.0 | 0.03 Other | | 0.4313 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519840 -10.734996 -10.734996 0.36268504 0.01872681 0.20796098 0.86136732 -10.734996 0 1519900 -10.734998 -10.734998 0.029389865 0.020343499 0.029974803 0.037851292 -10.734998 0 1520000 -10.734998 -10.734998 0.0039979064 0.063299369 0.02025066 -0.07155631 -10.734998 0 1520100 -10.734998 -10.734998 -0.023912708 -0.023015375 -0.045168841 -0.003553908 -10.734998 0 1520200 -10.734998 -10.734998 0.00027879566 0.00025373487 0.00034329188 0.00023936022 -10.734998 0 1520300 -10.734998 -10.734998 0.00038967839 -0.0011497424 0.00016010082 0.0021586768 -10.734998 0 1520400 -10.734998 -10.734998 -0.00015955985 -0.00050679627 -0.00026173419 0.00028985092 -10.734998 0 1520450 -10.734998 -10.734998 -0.00046382891 -0.00086649397 -0.00060660369 8.1610912e-05 -10.734998 0 Loop time of 3.62574 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 = -10.7349961133 -10.734997609 -10.734997609 Force two-norm initial, final = 0.00250296 2.81896e-06 Force max component initial, final = 0.00226405 2.27755e-06 Final line search alpha, max atom move = 1 2.27755e-06 Iterations, force evaluations = 610 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1903 | 3.1903 | 3.1903 | 0.0 | 87.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15617 | 0.15617 | 0.15617 | 0.0 | 4.31 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.03 Other | | 0.2778 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1520450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520450 -10.73591 -10.73591 -1.3616211 1.228906 -1.2947718 -4.0189974 -10.73591 0 1520500 -10.735919 -10.735919 -0.038916555 -0.12720461 -0.085869044 0.096323995 -10.735919 0 1520600 -10.73592 -10.73592 0.0022765884 -0.011174769 -0.021852382 0.039856916 -10.73592 0 1520700 -10.73592 -10.73592 0.0016243684 0.01935465 -0.04248751 0.028005965 -10.73592 0 1520800 -10.73592 -10.73592 0.0024205079 -0.014096904 0.014893111 0.0064653166 -10.73592 0 1520900 -10.73592 -10.73592 0.0012829138 -0.00080598286 0.0043263783 0.00032834584 -10.73592 0 1521000 -10.73592 -10.73592 4.6007027e-06 1.2402366e-05 -5.4464156e-06 6.846158e-06 -10.73592 0 1521056 -10.73592 -10.73592 6.0746743e-06 1.1042466e-06 1.7103437e-05 1.6339066e-08 -10.73592 0 Loop time of 3.59534 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 = -10.7359103873 -10.7359196115 -10.7359196115 Force two-norm initial, final = 0.0118022 4.51437e-08 Force max component initial, final = 0.0105638 4.49539e-08 Final line search alpha, max atom move = 1 4.49539e-08 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.083 | 3.083 | 3.083 | 0.0 | 85.75 Neigh | 0.018379 | 0.018379 | 0.018379 | 0.0 | 0.51 Comm | 0.15942 | 0.15942 | 0.15942 | 0.0 | 4.43 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.03 Other | | 0.3332 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521056 -10.737785 -10.737785 -2.7812896 2.683646 -2.7684073 -8.2591076 -10.737785 0 1521100 -10.737822 -10.737822 -0.1004295 -0.061411685 -0.27180499 0.03192819 -10.737822 0 1521200 -10.737822 -10.737822 0.0059675789 -0.011498129 0.029663304 -0.00026243875 -10.737822 0 1521300 -10.737822 -10.737822 0.0071922078 0.015619383 0.012283503 -0.0063262624 -10.737822 0 1521400 -10.737822 -10.737822 0.0076384981 0.0022317254 0.027137584 -0.0064538151 -10.737822 0 1521500 -10.737822 -10.737822 -0.00036319007 -0.00076605885 -0.00053521232 0.00021170096 -10.737822 0 1521600 -10.737822 -10.737822 0.00012648033 0.0002819363 0.00018823614 -9.0731455e-05 -10.737822 0 1521651 -10.737822 -10.737822 8.0015261e-06 1.2984913e-05 1.7577799e-05 -6.5581332e-06 -10.737822 0 Loop time of 3.57512 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 = -10.7377849586 -10.7378224106 -10.7378224106 Force two-norm initial, final = 0.0244338 6.77506e-08 Force max component initial, final = 0.0217077 4.61963e-08 Final line search alpha, max atom move = 1 4.61963e-08 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9946 | 2.9946 | 2.9946 | 0.0 | 83.76 Neigh | 0.024632 | 0.024632 | 0.024632 | 0.0 | 0.69 Comm | 0.18033 | 0.18033 | 0.18033 | 0.0 | 5.04 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.017465 | 0.017465 | 0.017465 | 0.0 | 0.49 Other | | 0.3579 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1521651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521651 -10.740541 -10.740541 -4.0288733 4.1292943 -4.2189314 -11.996983 -10.740541 0 1521700 -10.740617 -10.740617 -0.8072414 -1.7758121 -0.64824005 0.0023278994 -10.740617 0 1521800 -10.74062 -10.74062 -0.086875831 -0.069356837 -0.22666197 0.035391316 -10.74062 0 1521900 -10.74062 -10.74062 0.025519869 0.064780061 0.0043934624 0.0073860832 -10.74062 0 1522000 -10.74062 -10.74062 -0.011145244 -0.046968389 0.029435605 -0.015902948 -10.74062 0 1522100 -10.74062 -10.74062 0.00043914442 0.0013308119 0.0013772906 -0.0013906692 -10.74062 0 1522200 -10.74062 -10.74062 6.5096513e-05 9.6862794e-05 3.1837078e-05 6.6589667e-05 -10.74062 0 1522300 -10.74062 -10.74062 1.7720204e-05 2.4460568e-05 9.5612912e-06 1.9138754e-05 -10.74062 0 1522356 -10.74062 -10.74062 -5.4160872e-09 -5.8031308e-09 -2.3961874e-09 -8.0489433e-09 -10.74062 0 Loop time of 4.26463 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7405406644 -10.740620424 -10.740620424 Force two-norm initial, final = 0.0358288 1.99027e-09 Force max component initial, final = 0.0315286 4.52968e-10 Final line search alpha, max atom move = 1 4.52968e-10 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7687 | 3.7687 | 3.7687 | 0.0 | 88.37 Neigh | 0.024722 | 0.024722 | 0.024722 | 0.0 | 0.58 Comm | 0.10299 | 0.10299 | 0.10299 | 0.0 | 2.41 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0013769 | 0.0013769 | 0.0013769 | 0.0 | 0.03 Other | | 0.3666 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522356 -10.744024 -10.744024 -4.9956325 5.5646006 -5.6334476 -14.918051 -10.744024 0 1522400 -10.74414 -10.74414 0.09943857 0.79951032 -0.31451272 -0.18668189 -10.74414 0 1522500 -10.744149 -10.744149 0.091090371 0.31128879 -0.18335685 0.14533917 -10.744149 0 1522600 -10.744149 -10.744149 -0.060584732 0.022282973 -0.079741498 -0.12429567 -10.744149 0 1522700 -10.744149 -10.744149 0.0074874402 0.0070983388 0.015482121 -0.00011813903 -10.744149 0 1522800 -10.744149 -10.744149 0.004038259 0.004049274 0.005406712 0.0026587912 -10.744149 0 1522900 -10.744149 -10.744149 3.4754403e-06 3.9572992e-05 -4.5223485e-06 -2.4624322e-05 -10.744149 0 1522971 -10.744149 -10.744149 8.3950856e-06 -1.2243558e-06 -1.8089873e-05 4.4499485e-05 -10.744149 0 Loop time of 3.69971 on 1 procs for 615 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7440243054 -10.7441494818 -10.7441494818 Force two-norm initial, final = 0.0452323 1.27784e-07 Force max component initial, final = 0.0391991 1.16934e-07 Final line search alpha, max atom move = 1 1.16934e-07 Iterations, force evaluations = 615 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1159 | 3.1159 | 3.1159 | 0.0 | 84.22 Neigh | 0.040944 | 0.040944 | 0.040944 | 0.0 | 1.11 Comm | 0.13629 | 0.13629 | 0.13629 | 0.0 | 3.68 Output | 0.020629 | 0.020629 | 0.020629 | 0.0 | 0.56 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.03 Other | | 0.3848 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522971 -10.74797 -10.74797 -5.5343109 6.9604712 -6.9723808 -16.591023 -10.74797 0 1523000 -10.748112 -10.748112 0.10621209 -1.6987878 0.24715736 1.7702668 -10.748112 0 1523100 -10.748127 -10.748127 0.20465451 0.57153533 0.50430308 -0.46187489 -10.748127 0 1523200 -10.748127 -10.748127 0.027398202 0.045377155 0.045511586 -0.0086941345 -10.748127 0 1523300 -10.748127 -10.748127 0.032223887 0.041234096 0.039357757 0.016079808 -10.748127 0 1523400 -10.748127 -10.748127 0.00030816079 -0.010945604 0.0039362905 0.0079337959 -10.748127 0 1523500 -10.748127 -10.748127 0.0036762711 -0.003782602 0.0093398977 0.0054715178 -10.748127 0 1523600 -10.748127 -10.748127 0.00057827757 -0.00586592 0.0032516754 0.0043490773 -10.748127 0 1523700 -10.748127 -10.748127 0.0004854428 0.00053458189 0.0010748399 -0.00015309335 -10.748127 0 1523800 -10.748127 -10.748127 -0.00051470588 0.00015487169 -0.00060269869 -0.0010962907 -10.748127 0 1523900 -10.748127 -10.748127 -0.00015393674 -0.00016964835 -0.00018676385 -0.00010539802 -10.748127 0 1524000 -10.748127 -10.748127 4.6112742e-07 -1.9042394e-06 7.3365825e-07 2.5539634e-06 -10.748127 0 1524027 -10.748127 -10.748127 -5.8429618e-09 -4.4108775e-09 -7.370857e-09 -5.7471509e-09 -10.748127 0 Loop time of 6.335 on 1 procs for 1056 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7479698106 -10.7481272405 -10.7481272405 Force two-norm initial, final = 0.051629 5.50841e-10 Force max component initial, final = 0.0435866 1.27949e-10 Final line search alpha, max atom move = 1 1.27949e-10 Iterations, force evaluations = 1056 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2528 | 5.2528 | 5.2528 | 0.0 | 82.92 Neigh | 0.043386 | 0.043386 | 0.043386 | 0.0 | 0.68 Comm | 0.41696 | 0.41696 | 0.41696 | 0.0 | 6.58 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.01 Modify | 0.0020583 | 0.0020583 | 0.0020583 | 0.0 | 0.03 Other | | 0.6194 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524027 -10.751961 -10.751961 -5.4687274 8.640964 -8.5916334 -16.455513 -10.751961 0 1524100 -10.752119 -10.752119 -0.84440818 -1.4374572 -0.96976882 -0.12599852 -10.752119 0 1524200 -10.75212 -10.75212 -0.095967159 -0.10687264 -0.12393283 -0.057096011 -10.75212 0 1524300 -10.75212 -10.75212 0.0011535111 0.0011335085 0.00055612544 0.0017708993 -10.75212 0 1524400 -10.75212 -10.75212 0.00035339173 0.000237255 0.00032170551 0.0005012147 -10.75212 0 1524500 -10.75212 -10.75212 3.3261854e-06 -0.00010304208 -0.00013485789 0.00024787853 -10.75212 0 1524600 -10.75212 -10.75212 -0.00010885943 -0.00015349987 -0.00014270887 -3.0369545e-05 -10.75212 0 1524700 -10.75212 -10.75212 -0.00010143677 -7.4138504e-05 -4.8797806e-05 -0.00018137399 -10.75212 0 1524800 -10.75212 -10.75212 -5.9292501e-06 -2.3471218e-05 -1.3869644e-05 1.9553112e-05 -10.75212 0 1524900 -10.75212 -10.75212 -1.7940931e-09 -1.5192514e-08 -5.342311e-09 1.5152546e-08 -10.75212 0 1524908 -10.75212 -10.75212 1.5784212e-07 3.75216e-07 9.9865057e-08 -1.5546852e-09 -10.75212 0 Loop time of 5.28524 on 1 procs for 881 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7519614504 -10.7521197889 -10.7521197889 Force two-norm initial, final = 0.054665 1.02366e-09 Force max component initial, final = 0.0432216 9.8511e-10 Final line search alpha, max atom move = 1 9.8511e-10 Iterations, force evaluations = 881 1757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6256 | 4.6256 | 4.6256 | 0.0 | 87.52 Neigh | 0.045056 | 0.045056 | 0.045056 | 0.0 | 0.85 Comm | 0.20692 | 0.20692 | 0.20692 | 0.0 | 3.92 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.038493 | 0.038493 | 0.038493 | 0.0 | 0.73 Other | | 0.3689 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 1524908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524908 -10.755389 -10.755389 -4.4787013 9.4466946 -9.0755375 -13.807261 -10.755389 0 1525000 -10.755504 -10.755504 0.13961476 0.5308721 0.095122264 -0.20715007 -10.755504 0 1525100 -10.755504 -10.755504 0.022307143 0.048089309 -0.022864676 0.041696797 -10.755504 0 1525200 -10.755504 -10.755504 0.003727326 0.0016983082 0.0072504822 0.0022331877 -10.755504 0 1525300 -10.755504 -10.755504 0.0010357162 0.0016627585 0.0017530498 -0.00030865958 -10.755504 0 1525400 -10.755504 -10.755504 -0.00030096165 -0.00090700812 -0.0013532157 0.0013573389 -10.755504 0 1525500 -10.755504 -10.755504 0.00011076642 0.00095290884 0.00052610779 -0.0011467174 -10.755504 0 1525600 -10.755504 -10.755504 0.00014279044 -0.00020857674 -0.00019139485 0.00082834289 -10.755504 0 1525623 -10.755504 -10.755504 0.0012598728 0.00066800155 0.00074238081 0.0023692361 -10.755504 0 Loop time of 4.26288 on 1 procs for 715 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7553889639 -10.7555042589 -10.7555042589 Force two-norm initial, final = 0.0506659 6.83965e-06 Force max component initial, final = 0.0362584 6.22216e-06 Final line search alpha, max atom move = 1 6.22216e-06 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6193 | 3.6193 | 3.6193 | 0.0 | 84.90 Neigh | 0.025782 | 0.025782 | 0.025782 | 0.0 | 0.60 Comm | 0.1561 | 0.1561 | 0.1561 | 0.0 | 3.66 Output | 0.020706 | 0.020706 | 0.020706 | 0.0 | 0.49 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.03 Other | | 0.4396 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1525623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525623 -10.757456 -10.757456 -2.7671066 9.7012606 -9.7764518 -8.2261285 -10.757456 0 1525700 -10.757503 -10.757503 -0.42416628 -0.48403156 -0.37119444 -0.41727283 -10.757503 0 1525800 -10.757503 -10.757503 -0.081557002 -0.081894254 -0.017072266 -0.14570448 -10.757503 0 1525900 -10.757503 -10.757503 -0.0091158318 -0.014822499 -0.0075944541 -0.0049305427 -10.757503 0 1526000 -10.757503 -10.757503 0.0094710614 0.0077144442 0.011032564 0.0096661763 -10.757503 0 1526100 -10.757503 -10.757503 0.0002174159 0.00038359724 0.00023865867 2.9991799e-05 -10.757503 0 1526200 -10.757503 -10.757503 -2.4446614e-05 -3.4568719e-05 -2.9605421e-05 -9.1657037e-06 -10.757503 0 1526300 -10.757503 -10.757503 1.6391085e-06 1.0591676e-06 1.5875989e-06 2.2705589e-06 -10.757503 0 1526343 -10.757503 -10.757503 6.200985e-07 1.7575389e-06 1.9577893e-06 -1.8550327e-06 -10.757503 0 Loop time of 4.31748 on 1 procs for 720 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7574558934 -10.7575033653 -10.7575033653 Force two-norm initial, final = 0.0424306 8.45823e-09 Force max component initial, final = 0.0256692 5.14109e-09 Final line search alpha, max atom move = 1 5.14109e-09 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7518 | 3.7518 | 3.7518 | 0.0 | 86.90 Neigh | 0.004328 | 0.004328 | 0.004328 | 0.0 | 0.10 Comm | 0.10716 | 0.10716 | 0.10716 | 0.0 | 2.48 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0014105 | 0.0014105 | 0.0014105 | 0.0 | 0.03 Other | | 0.4525 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1526343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526343 -10.757331 -10.757331 0.31215274 9.6003241 -9.3458489 0.68198305 -10.757331 0 1526400 -10.757342 -10.757342 -0.095668161 -0.39287308 0.075453232 0.030415365 -10.757342 0 1526500 -10.757342 -10.757342 0.033773219 -0.017963816 0.073394253 0.045889219 -10.757342 0 1526600 -10.757342 -10.757342 -0.048270469 -0.036993195 -0.033814599 -0.074003613 -10.757342 0 1526700 -10.757342 -10.757342 -2.0664659e-06 0.00046746508 -0.00040030052 -7.3363963e-05 -10.757342 0 1526800 -10.757342 -10.757342 0.00014861992 0.00022320626 0.00014095447 8.1699038e-05 -10.757342 0 1526900 -10.757342 -10.757342 -1.5511428e-06 -3.9191743e-06 -1.6020773e-05 1.5286519e-05 -10.757342 0 1527000 -10.757342 -10.757342 -6.7168325e-07 -5.5836654e-07 -1.0581458e-06 -3.9853737e-07 -10.757342 0 1527100 -10.757342 -10.757342 5.2284487e-07 8.8913259e-07 4.3285925e-07 2.4654277e-07 -10.757342 0 1527158 -10.757342 -10.757342 -1.2966678e-08 -8.9215892e-09 -2.7533869e-08 -2.4445769e-09 -10.757342 0 Loop time of 4.8817 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7573314043 -10.7573423518 -10.7573423518 Force two-norm initial, final = 0.0352678 9.84137e-11 Force max component initial, final = 0.0252043 7.23044e-11 Final line search alpha, max atom move = 1 7.23044e-11 Iterations, force evaluations = 815 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1343 | 4.1343 | 4.1343 | 0.0 | 84.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18367 | 0.18367 | 0.18367 | 0.0 | 3.76 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0015507 | 0.0015507 | 0.0015507 | 0.0 | 0.03 Other | | 0.5619 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527158 -10.754453 -10.754453 4.0632758 8.6230035 -8.4340904 12.000914 -10.754453 0 1527200 -10.754537 -10.754537 -0.21522111 -0.097988084 -0.35908907 -0.18858616 -10.754537 0 1527300 -10.75454 -10.75454 -0.21982919 -0.25985045 -0.09857008 -0.30106703 -10.75454 0 1527400 -10.75454 -10.75454 -0.066088884 0.015625562 -0.10076831 -0.11312391 -10.75454 0 1527500 -10.75454 -10.75454 -0.029771551 -0.085062097 0.049597746 -0.053850304 -10.75454 0 1527600 -10.75454 -10.75454 0.035721075 0.035031328 0.098581752 -0.026449856 -10.75454 0 1527700 -10.75454 -10.75454 0.0057960762 0.0069087416 -0.012801812 0.023281299 -10.75454 0 1527800 -10.75454 -10.75454 -0.0010894177 -0.0013282361 -0.00095179704 -0.00098821987 -10.75454 0 1527900 -10.75454 -10.75454 0.00014203661 7.9317759e-05 0.00019223797 0.00015455409 -10.75454 0 1527901 -10.75454 -10.75454 -4.7739827e-05 0.0010971661 -0.000846572 -0.00039381363 -10.75454 0 Loop time of 4.4819 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7544529186 -10.7545401017 -10.7545401017 Force two-norm initial, final = 0.0453025 3.90081e-06 Force max component initial, final = 0.0315071 2.88042e-06 Final line search alpha, max atom move = 1 2.88042e-06 Iterations, force evaluations = 743 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.833 | 3.833 | 3.833 | 0.0 | 85.52 Neigh | 0.022575 | 0.022575 | 0.022575 | 0.0 | 0.50 Comm | 0.17736 | 0.17736 | 0.17736 | 0.0 | 3.96 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.017696 | 0.017696 | 0.017696 | 0.0 | 0.39 Other | | 0.431 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1527901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527901 -10.748836 -10.748836 7.9515184 6.8047172 -6.9484561 23.998294 -10.748836 0 1528000 -10.749136 -10.749136 0.033009907 0.060749937 0.12835522 -0.090075438 -10.749136 0 1528100 -10.749141 -10.749141 0.18512432 0.18071769 0.023777816 0.35087744 -10.749141 0 1528200 -10.749141 -10.749141 -0.01635526 -0.011367816 -0.021871751 -0.015826213 -10.749141 0 1528300 -10.749141 -10.749141 -0.00028011492 -0.00075006995 -0.0013731747 0.0012828999 -10.749141 0 1528400 -10.749141 -10.749141 0.00033211363 1.5288053e-05 0.00059392052 0.00038713232 -10.749141 0 1528465 -10.749141 -10.749141 -3.9972588e-06 1.2552031e-05 4.2585623e-05 -6.712943e-05 -10.749141 0 Loop time of 3.44665 on 1 procs for 564 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7488361617 -10.7491408357 -10.7491408357 Force two-norm initial, final = 0.0695341 2.18979e-07 Force max component initial, final = 0.0630134 1.76246e-07 Final line search alpha, max atom move = 1 1.76246e-07 Iterations, force evaluations = 564 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.928 | 2.928 | 2.928 | 0.0 | 84.95 Neigh | 0.092435 | 0.092435 | 0.092435 | 0.0 | 2.68 Comm | 0.11887 | 0.11887 | 0.11887 | 0.0 | 3.45 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.03 Other | | 0.306 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 1528465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528465 -10.741111 -10.741111 11.239524 4.4556177 -5.1963304 34.459285 -10.741111 0 1528500 -10.741664 -10.741664 -1.4597626 -3.7935973 -0.3372321 -0.24845847 -10.741664 0 1528600 -10.741703 -10.741703 -0.12027294 0.17730677 -0.5741197 0.035994111 -10.741703 0 1528700 -10.741705 -10.741705 -0.048362084 -0.035465823 0.066166409 -0.17578684 -10.741705 0 1528800 -10.741705 -10.741705 0.13918105 0.08421934 0.17748232 0.15584148 -10.741705 0 1528900 -10.741705 -10.741705 0.0055992467 0.039007288 -0.00017024134 -0.022039306 -10.741705 0 1529000 -10.741705 -10.741705 -0.025862235 -0.035580527 -0.0091037831 -0.032902393 -10.741705 0 1529100 -10.741705 -10.741705 -0.0031665425 -0.00010809428 -0.012156961 0.002765428 -10.741705 0 1529200 -10.741705 -10.741705 -0.0069710366 -0.0053376368 -0.0079285938 -0.0076468792 -10.741705 0 1529300 -10.741705 -10.741705 0.001550445 0.0033015804 0.0056002456 -0.004250491 -10.741705 0 1529400 -10.741705 -10.741705 3.6239406e-05 -6.9267372e-05 8.8904434e-05 8.9081155e-05 -10.741705 0 1529481 -10.741705 -10.741705 1.9668649e-05 1.7374718e-05 -0.0002148319 0.00025646313 -10.741705 0 Loop time of 6.20398 on 1 procs for 1016 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7411113406 -10.7417050337 -10.7417050337 Force two-norm initial, final = 0.0945436 8.80916e-07 Force max component initial, final = 0.0905055 6.735e-07 Final line search alpha, max atom move = 1 6.735e-07 Iterations, force evaluations = 1016 2029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1374 | 5.1374 | 5.1374 | 0.0 | 82.81 Neigh | 0.072245 | 0.072245 | 0.072245 | 0.0 | 1.16 Comm | 0.26932 | 0.26932 | 0.26932 | 0.0 | 4.34 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.01 Modify | 0.0019917 | 0.0019917 | 0.0019917 | 0.0 | 0.03 Other | | 0.7227 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 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 : 1529481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529481 -10.732238 -10.732238 13.305614 1.9490733 -3.687326 41.655095 -10.732238 0 1529500 -10.732982 -10.732982 4.5647947 0.78242815 -1.2317983 14.143754 -10.732982 0 1529600 -10.733058 -10.733058 0.35018486 0.4379112 0.47107056 0.14157281 -10.733058 0 1529700 -10.733072 -10.733072 -0.048202872 -0.016459834 -0.037996763 -0.090152019 -10.733072 0 1529800 -10.733072 -10.733072 0.070670226 0.023984537 0.13479382 0.053232325 -10.733072 0 1529900 -10.733072 -10.733072 0.01308944 0.014660706 0.016578585 0.0080290296 -10.733072 0 1530000 -10.733072 -10.733072 0.013145996 0.0085613735 0.0051559446 0.02572067 -10.733072 0 1530100 -10.733072 -10.733072 0.00037882113 -0.0029131079 -0.0031379821 0.0071875534 -10.733072 0 1530200 -10.733072 -10.733072 -6.9022355e-05 0.00047887432 0.00014882899 -0.00083477038 -10.733072 0 1530300 -10.733072 -10.733072 1.0416548e-06 1.8692696e-05 -2.5209443e-05 9.6417112e-06 -10.733072 0 1530328 -10.733072 -10.733072 -3.8162567e-05 -2.3005865e-05 -5.9450907e-05 -3.2030928e-05 -10.733072 0 Loop time of 5.15703 on 1 procs for 847 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7322384769 -10.733072496 -10.733072496 Force two-norm initial, final = 0.112696 1.90401e-07 Force max component initial, final = 0.109448 1.56283e-07 Final line search alpha, max atom move = 1 1.56283e-07 Iterations, force evaluations = 847 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4673 | 4.4673 | 4.4673 | 0.0 | 86.63 Neigh | 0.027043 | 0.027043 | 0.027043 | 0.0 | 0.52 Comm | 0.13284 | 0.13284 | 0.13284 | 0.0 | 2.58 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.0016489 | 0.0016489 | 0.0016489 | 0.0 | 0.03 Other | | 0.5279 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 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 : 1530328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530328 -10.723126 -10.723126 14.226773 -0.10798635 -2.3433482 45.131655 -10.723126 0 1530400 -10.724061 -10.724061 -0.15988486 -0.37953647 0.42286902 -0.52298714 -10.724061 0 1530500 -10.724077 -10.724077 0.12933752 0.19327206 0.23566611 -0.040925597 -10.724077 0 1530600 -10.724078 -10.724078 0.10882571 0.14477238 0.15908274 0.022621994 -10.724078 0 1530700 -10.724078 -10.724078 -0.023093462 0.011382468 -0.081288005 0.00062515043 -10.724078 0 1530800 -10.724078 -10.724078 -0.00084158424 -0.0017369737 0.00030570645 -0.0010934855 -10.724078 0 1530900 -10.724078 -10.724078 -0.00049255867 -0.00046146649 -0.0012826906 0.00026648107 -10.724078 0 1531000 -10.724078 -10.724078 -4.2099299e-05 -2.2637931e-05 -1.1109857e-05 -9.2550109e-05 -10.724078 0 1531100 -10.724078 -10.724078 -8.3427968e-06 -1.4030041e-05 -2.108737e-05 1.0089021e-05 -10.724078 0 1531176 -10.724078 -10.724078 -2.0029062e-06 -1.1272512e-05 -9.4077493e-06 1.4671543e-05 -10.724078 0 Loop time of 5.2314 on 1 procs for 848 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7231255958 -10.7240779375 -10.7240779375 Force two-norm initial, final = 0.121646 5.47115e-08 Force max component initial, final = 0.118639 3.85635e-08 Final line search alpha, max atom move = 1 3.85635e-08 Iterations, force evaluations = 848 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2069 | 4.2069 | 4.2069 | 0.0 | 80.42 Neigh | 0.13182 | 0.13182 | 0.13182 | 0.0 | 2.52 Comm | 0.29288 | 0.29288 | 0.29288 | 0.0 | 5.60 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Modify | 0.017973 | 0.017973 | 0.017973 | 0.0 | 0.34 Other | | 0.5815 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 1531176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531176 -10.714411 -10.714411 14.211044 -1.4937253 -1.1932702 45.320129 -10.714411 0 1531200 -10.715273 -10.715273 -4.8615811 -6.5924643 -1.9328481 -6.0594308 -10.715273 0 1531300 -10.715353 -10.715353 -0.37940346 -1.213725 0.23509585 -0.15958119 -10.715353 0 1531400 -10.715355 -10.715355 0.096822205 0.22869836 -0.021942662 0.083710914 -10.715355 0 1531500 -10.715355 -10.715355 -0.067339064 -0.099128573 0.013751099 -0.11663972 -10.715355 0 1531600 -10.715355 -10.715355 -0.089346288 -0.12837584 -0.15370181 0.014038781 -10.715355 0 1531700 -10.715355 -10.715355 -0.00062365475 -9.8720531e-05 -0.0014419127 -0.00033033101 -10.715355 0 1531800 -10.715355 -10.715355 -3.6526838e-05 -2.3947142e-05 -0.0001146287 2.8995325e-05 -10.715355 0 1531900 -10.715355 -10.715355 6.2555737e-06 1.2895435e-05 1.1755553e-05 -5.884267e-06 -10.715355 0 1531981 -10.715355 -10.715355 1.652904e-05 4.8381392e-05 5.1532314e-05 -5.0326586e-05 -10.715355 0 Loop time of 4.92522 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7144110224 -10.7153550854 -10.7153550854 Force two-norm initial, final = 0.122075 2.2932e-07 Force max component initial, final = 0.119199 1.35607e-07 Final line search alpha, max atom move = 1 1.35607e-07 Iterations, force evaluations = 805 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0848 | 4.0848 | 4.0848 | 0.0 | 82.94 Neigh | 0.11843 | 0.11843 | 0.11843 | 0.0 | 2.40 Comm | 0.18472 | 0.18472 | 0.18472 | 0.0 | 3.75 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.021894 | 0.021894 | 0.021894 | 0.0 | 0.44 Other | | 0.5152 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531981 -10.706469 -10.706469 13.354401 -2.3920669 -0.5272618 42.982532 -10.706469 0 1532000 -10.707188 -10.707188 -1.5936716 -2.1825869 -1.4018759 -1.1965521 -10.707188 0 1532100 -10.707291 -10.707291 -0.92609314 -0.4822643 -0.93442109 -1.361594 -10.707291 0 1532200 -10.707312 -10.707312 0.006401223 0.02194536 0.039735167 -0.042476858 -10.707312 0 1532300 -10.707312 -10.707312 0.023781966 -0.024190329 0.014629246 0.080906981 -10.707312 0 1532400 -10.707312 -10.707312 -0.0022523756 -0.0031522019 -0.0043712012 0.00076627617 -10.707312 0 1532500 -10.707312 -10.707312 0.0033862286 0.0042008559 0.0040968841 0.0018609459 -10.707312 0 1532577 -10.707312 -10.707312 0.00068439824 0.00076592594 0.0005885279 0.00069874088 -10.707312 0 Loop time of 3.65268 on 1 procs for 596 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7064692302 -10.7073118927 -10.7073118927 Force two-norm initial, final = 0.115842 3.66538e-06 Force max component initial, final = 0.113115 2.01701e-06 Final line search alpha, max atom move = 1 2.01701e-06 Iterations, force evaluations = 596 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.089 | 3.089 | 3.089 | 0.0 | 84.57 Neigh | 0.05165 | 0.05165 | 0.05165 | 0.0 | 1.41 Comm | 0.16043 | 0.16043 | 0.16043 | 0.0 | 4.39 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.021522 | 0.021522 | 0.021522 | 0.0 | 0.59 Other | | 0.3299 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1532577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532577 -10.699483 -10.699483 11.832349 -3.3293299 -0.11861979 38.944997 -10.699483 0 1532600 -10.70011 -10.70011 0.54362032 0.12032104 0.56849292 0.942047 -10.70011 0 1532700 -10.700165 -10.700165 0.11091752 -0.67585182 -0.67241769 1.6810221 -10.700165 0 1532800 -10.700175 -10.700175 0.23263859 0.73360948 0.041558183 -0.077251874 -10.700175 0 1532900 -10.700176 -10.700176 0.033743251 -0.10722058 0.098694287 0.10975604 -10.700176 0 1533000 -10.700176 -10.700176 0.036866245 0.048238001 0.14653411 -0.08417338 -10.700176 0 1533100 -10.700176 -10.700176 -0.00067795051 -0.0014418881 0.003232776 -0.0038247394 -10.700176 0 1533200 -10.700176 -10.700176 -0.0023303296 -0.0045570578 0.00044087722 -0.0028748084 -10.700176 0 1533300 -10.700176 -10.700176 -0.00014532614 -0.00064085496 0.0010356965 -0.00083081996 -10.700176 0 1533400 -10.700176 -10.700176 9.881529e-05 0.00010474981 2.9422582e-05 0.00016227348 -10.700176 0 1533438 -10.700176 -10.700176 -3.1797882e-07 4.0031111e-07 -4.9553929e-07 -8.5870827e-07 -10.700176 0 Loop time of 5.33367 on 1 procs for 861 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6994825093 -10.7001761407 -10.7001761407 Force two-norm initial, final = 0.105154 5.99523e-09 Force max component initial, final = 0.102547 2.26103e-09 Final line search alpha, max atom move = 1 2.26103e-09 Iterations, force evaluations = 861 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5329 | 4.5329 | 4.5329 | 0.0 | 84.99 Neigh | 0.11644 | 0.11644 | 0.11644 | 0.0 | 2.18 Comm | 0.23302 | 0.23302 | 0.23302 | 0.0 | 4.37 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.01 Modify | 0.0017114 | 0.0017114 | 0.0017114 | 0.0 | 0.03 Other | | 0.4493 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1533438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533438 -10.693531 -10.693531 10.342665 -3.1743701 0.1050714 34.097293 -10.693531 0 1533500 -10.694055 -10.694055 1.8967005 3.8645209 2.4925857 -0.66700493 -10.694055 0 1533600 -10.694067 -10.694067 0.039794596 -0.053405317 0.026071851 0.14671725 -10.694067 0 1533700 -10.694067 -10.694067 -0.068021145 -0.021814614 0.0014989144 -0.18374774 -10.694067 0 1533800 -10.694067 -10.694067 -0.0085357967 0.041818316 -0.00018399945 -0.067241706 -10.694067 0 1533900 -10.694067 -10.694067 -0.010892691 -0.016126873 -0.007141576 -0.0094096251 -10.694067 0 1534000 -10.694067 -10.694067 -0.0022564799 -0.0065258858 -0.0052347651 0.0049912113 -10.694067 0 1534100 -10.694067 -10.694067 0.00040378119 0.00052595763 2.9573667e-05 0.00065581228 -10.694067 0 1534159 -10.694067 -10.694067 -3.1219674e-07 -1.7941942e-06 1.6605631e-06 -8.0295919e-07 -10.694067 0 Loop time of 4.43201 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6935305771 -10.6940670131 -10.6940670131 Force two-norm initial, final = 0.0921233 4.50825e-08 Force max component initial, final = 0.0898302 1.0472e-08 Final line search alpha, max atom move = 0.5 5.23599e-09 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7537 | 3.7537 | 3.7537 | 0.0 | 84.70 Neigh | 0.05289 | 0.05289 | 0.05289 | 0.0 | 1.19 Comm | 0.088238 | 0.088238 | 0.088238 | 0.0 | 1.99 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0014133 | 0.0014133 | 0.0014133 | 0.0 | 0.03 Other | | 0.5355 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534159 -10.688603 -10.688603 8.7682834 -2.7519822 0.23045033 28.826382 -10.688603 0 1534200 -10.688967 -10.688967 0.077302263 0.025772344 -0.14853895 0.3546734 -10.688967 0 1534300 -10.688992 -10.688992 -0.0011249616 -0.033789935 0.026648315 0.0037667355 -10.688992 0 1534400 -10.688992 -10.688992 -1.4050438e-05 -0.00099180527 0.00063103219 0.00031862176 -10.688992 0 1534500 -10.688992 -10.688992 7.8998102e-05 -0.0001213513 0.00023638385 0.00012196176 -10.688992 0 1534600 -10.688992 -10.688992 0.00059908329 -4.6454652e-05 0.00096909862 0.00087460589 -10.688992 0 1534700 -10.688992 -10.688992 0.00014636827 0.00016005142 0.00015221354 0.00012683985 -10.688992 0 1534800 -10.688992 -10.688992 7.3187806e-06 1.381524e-05 1.0946791e-06 7.0464226e-06 -10.688992 0 1534865 -10.688992 -10.688992 -9.6312541e-10 1.4406604e-09 -2.4579612e-08 2.0249576e-08 -10.688992 0 Loop time of 4.29072 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6886031774 -10.6889919902 -10.6889919902 Force two-norm initial, final = 0.077906 3.45357e-09 Force max component initial, final = 0.0759805 9.12815e-10 Final line search alpha, max atom move = 0.5 4.56407e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6415 | 3.6415 | 3.6415 | 0.0 | 84.87 Neigh | 0.072189 | 0.072189 | 0.072189 | 0.0 | 1.68 Comm | 0.16447 | 0.16447 | 0.16447 | 0.0 | 3.83 Output | 0.020599 | 0.020599 | 0.020599 | 0.0 | 0.48 Modify | 0.0013733 | 0.0013733 | 0.0013733 | 0.0 | 0.03 Other | | 0.3905 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 20 Dangerous builds = 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 : 1534865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534865 -10.684656 -10.684656 7.0920005 -2.3914299 0.26369839 23.403733 -10.684656 0 1534900 -10.684899 -10.684899 -0.88453067 -1.3890229 0.24183825 -1.5064073 -10.684899 0 1535000 -10.684915 -10.684915 0.098215536 0.018007005 -0.063801024 0.34044063 -10.684915 0 1535100 -10.684915 -10.684915 -0.031376544 -0.0078001309 -0.046419438 -0.039910063 -10.684915 0 1535200 -10.684915 -10.684915 -0.00040938974 -0.0032156447 0.005396969 -0.0034094935 -10.684915 0 1535300 -10.684915 -10.684915 0.0018285644 -0.004771458 0.0076544281 0.002602723 -10.684915 0 1535376 -10.684915 -10.684915 -0.0001396669 -0.00019394075 -8.3103783e-05 -0.00014195618 -10.684915 0 Loop time of 3.07106 on 1 procs for 511 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6846558921 -10.6849150875 -10.6849150875 Force two-norm initial, final = 0.0633011 7.3438e-07 Force max component initial, final = 0.0617137 5.11603e-07 Final line search alpha, max atom move = 1 5.11603e-07 Iterations, force evaluations = 511 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5278 | 2.5278 | 2.5278 | 0.0 | 82.31 Neigh | 0.049393 | 0.049393 | 0.049393 | 0.0 | 1.61 Comm | 0.25468 | 0.25468 | 0.25468 | 0.0 | 8.29 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.03 Other | | 0.2381 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 16 Dangerous builds = 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 : 1535376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535376 -10.681624 -10.681624 5.2686969 -2.124935 0.23154689 17.699479 -10.681624 0 1535400 -10.68176 -10.68176 3.6644612 2.9916701 4.6749066 3.3268069 -10.68176 0 1535500 -10.681777 -10.681777 -0.0051295844 -0.16355396 0.10603527 0.04212994 -10.681777 0 1535600 -10.681777 -10.681777 -0.022504266 -0.015085388 0.071064296 -0.12349171 -10.681777 0 1535700 -10.681777 -10.681777 -0.008159477 -0.013638512 -0.033732217 0.022892299 -10.681777 0 1535800 -10.681777 -10.681777 -0.00052886006 0.0004721945 0.00041127525 -0.0024700499 -10.681777 0 1535900 -10.681777 -10.681777 -0.00015005769 -0.00030378012 -0.0003222944 0.00017590145 -10.681777 0 1536000 -10.681777 -10.681777 3.4769291e-05 3.079373e-05 1.4903374e-05 5.8610769e-05 -10.681777 0 1536100 -10.681777 -10.681777 1.0461664e-05 -4.1175677e-05 6.0269882e-05 1.2290787e-05 -10.681777 0 1536125 -10.681777 -10.681777 -7.7158213e-07 2.2722935e-06 -3.9383086e-06 -6.4873125e-07 -10.681777 0 Loop time of 4.51845 on 1 procs for 749 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6816238508 -10.6817770632 -10.6817770632 Force two-norm initial, final = 0.047997 2.15249e-08 Force max component initial, final = 0.0466883 1.0391e-08 Final line search alpha, max atom move = 0.5 5.19551e-09 Iterations, force evaluations = 749 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8513 | 3.8513 | 3.8513 | 0.0 | 85.23 Neigh | 0.044262 | 0.044262 | 0.044262 | 0.0 | 0.98 Comm | 0.12466 | 0.12466 | 0.12466 | 0.0 | 2.76 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0014634 | 0.0014634 | 0.0014634 | 0.0 | 0.03 Other | | 0.4965 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 1536125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536125 -10.679455 -10.679455 4.0119045 -1.2239194 0.26644531 12.993188 -10.679455 0 1536200 -10.679536 -10.679536 -0.47128263 0.55688336 -0.91062263 -1.0601086 -10.679536 0 1536300 -10.679537 -10.679537 -0.0027208637 -0.0042101917 0.012101826 -0.016054226 -10.679537 0 1536400 -10.679537 -10.679537 0.00099222083 0.039249844 0.013639282 -0.049912464 -10.679537 0 1536500 -10.679537 -10.679537 0.00049168022 6.0136533e-05 0.00097531282 0.00043959132 -10.679537 0 1536600 -10.679537 -10.679537 -1.7882619e-05 -5.3809577e-06 -2.8181385e-05 -2.0085513e-05 -10.679537 0 1536614 -10.679537 -10.679537 3.2839935e-07 -2.3613314e-06 2.7762878e-06 5.702417e-07 -10.679537 0 Loop time of 2.94739 on 1 procs for 489 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6794546124 -10.6795371917 -10.6795371917 Force two-norm initial, final = 0.0351293 2.28232e-08 Force max component initial, final = 0.0342831 7.32668e-09 Final line search alpha, max atom move = 1 7.32668e-09 Iterations, force evaluations = 489 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4878 | 2.4878 | 2.4878 | 0.0 | 84.41 Neigh | 0.041067 | 0.041067 | 0.041067 | 0.0 | 1.39 Comm | 0.1482 | 0.1482 | 0.1482 | 0.0 | 5.03 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.03 Other | | 0.2692 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 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 : 1536614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536614 -10.678131 -10.678131 2.493092 -0.69903084 0.2005151 7.9777916 -10.678131 0 1536700 -10.678163 -10.678163 -0.020865199 0.19815768 -0.13578123 -0.12497205 -10.678163 0 1536800 -10.678163 -10.678163 0.024397763 0.029898712 0.031077122 0.012217455 -10.678163 0 1536900 -10.678163 -10.678163 -0.018204945 -0.041816552 -0.024664984 0.011866701 -10.678163 0 1537000 -10.678163 -10.678163 -0.010150777 -0.0081141396 -0.0082585454 -0.014079646 -10.678163 0 1537100 -10.678163 -10.678163 -6.3184834e-05 0.00091152281 -0.0001230251 -0.0009780522 -10.678163 0 1537188 -10.678163 -10.678163 -8.0820533e-05 -0.00031779767 -0.00055183207 0.00062716815 -10.678163 0 Loop time of 3.42617 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 = -10.6781310646 -10.6781633304 -10.6781633304 Force two-norm initial, final = 0.0215685 3.03671e-06 Force max component initial, final = 0.0210541 1.65517e-06 Final line search alpha, max atom move = 1 1.65517e-06 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0326 | 3.0326 | 3.0326 | 0.0 | 88.51 Neigh | 0.024188 | 0.024188 | 0.024188 | 0.0 | 0.71 Comm | 0.098019 | 0.098019 | 0.098019 | 0.0 | 2.86 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.03 Other | | 0.2701 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 7 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537188 -10.677619 -10.677619 0.72908914 -0.71483382 -0.041147673 2.9432489 -10.677619 0 1537200 -10.677623 -10.677623 -0.10421477 -0.93539869 0.44009349 0.18266088 -10.677623 0 1537300 -10.677624 -10.677624 -0.00054079238 -0.0038668141 -0.0017118509 0.0039562879 -10.677624 0 1537400 -10.677624 -10.677624 2.3759877e-05 -0.00063157754 -7.0152001e-05 0.00077300917 -10.677624 0 1537500 -10.677624 -10.677624 -4.493671e-06 -7.9949864e-06 -4.8587866e-05 4.3101839e-05 -10.677624 0 1537542 -10.677624 -10.677624 -1.5132632e-07 8.8618089e-07 -7.0125774e-07 -6.3890211e-07 -10.677624 0 Loop time of 2.10337 on 1 procs for 354 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6776185609 -10.6776239209 -10.6776239209 Force two-norm initial, final = 0.00817419 4.35743e-09 Force max component initial, final = 0.00776849 2.33913e-09 Final line search alpha, max atom move = 0.5 1.16957e-09 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7326 | 1.7326 | 1.7326 | 0.0 | 82.37 Neigh | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.05 Comm | 0.13088 | 0.13088 | 0.13088 | 0.0 | 6.22 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.03 Other | | 0.238 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 Neighbor list builds = 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 : 1537542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537542 -10.677925 -10.677925 -0.41574188 0.34767237 0.040650128 -1.6355481 -10.677925 0 1537600 -10.677927 -10.677927 -0.011240433 -0.0019541548 -0.027451985 -0.0043151592 -10.677927 0 1537700 -10.677927 -10.677927 -0.025308013 -0.070408119 0.0062976355 -0.011813555 -10.677927 0 1537800 -10.677927 -10.677927 -0.00053814627 -0.0011648741 -0.00075649061 0.00030692586 -10.677927 0 1537861 -10.677927 -10.677927 2.137725e-05 1.3050169e-06 2.1406631e-05 4.1420101e-05 -10.677927 0 Loop time of 1.88924 on 1 procs for 319 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6779252033 -10.6779273806 -10.6779273806 Force two-norm initial, final = 0.00454627 1.70347e-07 Force max component initial, final = 0.00431711 1.09331e-07 Final line search alpha, max atom move = 1 1.09331e-07 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6143 | 1.6143 | 1.6143 | 0.0 | 85.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10511 | 0.10511 | 0.10511 | 0.0 | 5.56 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.03 Other | | 0.1691 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537861 -10.679044 -10.679044 -1.9177776 0.6526663 -0.076000918 -6.3299983 -10.679044 0 1537900 -10.679064 -10.679064 0.51347128 0.3060226 0.61149062 0.62290062 -10.679064 0 1538000 -10.679065 -10.679065 -0.026835706 -0.06364344 0.056200293 -0.073063969 -10.679065 0 1538100 -10.679065 -10.679065 -0.013346354 -0.034066103 -0.0026491448 -0.003323813 -10.679065 0 1538200 -10.679065 -10.679065 0.023500567 0.028897669 0.0095770073 0.032027023 -10.679065 0 1538300 -10.679065 -10.679065 0.0065624654 -0.004425616 -0.0061467823 0.030259795 -10.679065 0 1538400 -10.679065 -10.679065 -0.0024758062 -0.0028769951 -0.00285063 -0.0016997936 -10.679065 0 1538500 -10.679065 -10.679065 -4.4398095e-05 0.00044859631 0.00046350055 -0.0010452911 -10.679065 0 1538527 -10.679065 -10.679065 0.00010832997 4.7130674e-05 6.4842155e-05 0.00021301708 -10.679065 0 Loop time of 3.9623 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.679043893 -10.6790654239 -10.6790654239 Force two-norm initial, final = 0.0171367 6.03464e-07 Force max component initial, final = 0.0167079 5.62252e-07 Final line search alpha, max atom move = 1 5.62252e-07 Iterations, force evaluations = 666 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5726 | 3.5726 | 3.5726 | 0.0 | 90.16 Neigh | 0.0021379 | 0.0021379 | 0.0021379 | 0.0 | 0.05 Comm | 0.084906 | 0.084906 | 0.084906 | 0.0 | 2.14 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.03 Other | | 0.3011 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 1538527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538527 -10.680995 -10.680995 -3.5047624 0.77594321 -0.28505207 -11.005178 -10.680995 0 1538600 -10.681057 -10.681057 -0.052529124 0.22943482 -0.39827168 0.011249489 -10.681057 0 1538700 -10.681059 -10.681059 -0.16800605 -0.060327282 -0.029105138 -0.41458572 -10.681059 0 1538800 -10.68106 -10.68106 -0.019014572 -0.056998907 -0.022145145 0.022100335 -10.68106 0 1538900 -10.68106 -10.68106 -0.0045718216 0.0015585083 -0.0049479583 -0.010326015 -10.68106 0 1539000 -10.68106 -10.68106 0.0001839026 -0.00018546342 -3.7289815e-05 0.00077446104 -10.68106 0 1539100 -10.68106 -10.68106 6.0298167e-06 7.7990176e-06 8.5384083e-06 1.7520242e-06 -10.68106 0 1539200 -10.68106 -10.68106 -1.8441922e-06 1.0088454e-06 -1.9358462e-06 -4.6055758e-06 -10.68106 0 1539233 -10.68106 -10.68106 4.8075887e-10 1.8179221e-09 -2.3480725e-10 -1.408383e-10 -10.68106 0 Loop time of 4.22323 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.680995488 -10.6810597387 -10.6810597387 Force two-norm initial, final = 0.0297046 1.06327e-09 Force max component initial, final = 0.029045 2.08842e-10 Final line search alpha, max atom move = 0.5 1.04421e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6514 | 3.6514 | 3.6514 | 0.0 | 86.46 Neigh | 0.003201 | 0.003201 | 0.003201 | 0.0 | 0.08 Comm | 0.21711 | 0.21711 | 0.21711 | 0.0 | 5.14 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.0013783 | 0.0013783 | 0.0013783 | 0.0 | 0.03 Other | | 0.3499 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 1539233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539233 -10.683817 -10.683817 -4.4798819 1.6144558 -0.04332587 -15.010776 -10.683817 0 1539300 -10.683939 -10.683939 -0.037071542 0.39147913 -0.029920243 -0.47277351 -10.683939 0 1539400 -10.68394 -10.68394 0.015702739 -0.0097968873 0.0017628236 0.05514228 -10.68394 0 1539500 -10.68394 -10.68394 -0.033119178 -0.046616724 -0.023683245 -0.029057565 -10.68394 0 1539600 -10.68394 -10.68394 -0.012601518 -0.025795488 -0.011836353 -0.00017271412 -10.68394 0 1539700 -10.68394 -10.68394 0.0074944985 0.013606597 -0.00046697656 0.0093438748 -10.68394 0 1539800 -10.68394 -10.68394 -0.005289349 0.0029995183 -0.0028096875 -0.016057878 -10.68394 0 1539900 -10.68394 -10.68394 0.00070232212 -0.0012029729 0.0032608595 4.907975e-05 -10.68394 0 1540000 -10.68394 -10.68394 0.00017837851 0.00082224776 -5.1716652e-05 -0.00023539557 -10.68394 0 1540100 -10.68394 -10.68394 -4.1545924e-06 -4.1948866e-05 4.3112456e-06 2.5173844e-05 -10.68394 0 1540128 -10.68394 -10.68394 0.00014112618 7.2338116e-05 0.00028594386 6.5096569e-05 -10.68394 0 Loop time of 5.35588 on 1 procs for 895 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6838168349 -10.6839399219 -10.6839399219 Force two-norm initial, final = 0.0406535 7.97569e-07 Force max component initial, final = 0.0396091 7.54358e-07 Final line search alpha, max atom move = 1 7.54358e-07 Iterations, force evaluations = 895 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7882 | 4.7882 | 4.7882 | 0.0 | 89.40 Neigh | 0.068871 | 0.068871 | 0.068871 | 0.0 | 1.29 Comm | 0.15078 | 0.15078 | 0.15078 | 0.0 | 2.82 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.001791 | 0.001791 | 0.001791 | 0.0 | 0.03 Other | | 0.3459 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540128 -10.687531 -10.687531 -5.8331955 1.9939269 -0.0677243 -19.425789 -10.687531 0 1540200 -10.687737 -10.687737 -0.07782829 -0.18876288 0.074646124 -0.11936811 -10.687737 0 1540300 -10.687739 -10.687739 -0.087546371 -0.028947735 -0.084802448 -0.14888893 -10.687739 0 1540400 -10.68774 -10.68774 -0.043501257 -0.0084596521 -0.16117788 0.039133757 -10.68774 0 1540500 -10.687742 -10.687742 0.079196357 0.089711996 0.041417183 0.10645989 -10.687742 0 1540600 -10.687742 -10.687742 0.016419289 0.064908564 0.0025425764 -0.018193274 -10.687742 0 1540700 -10.687742 -10.687742 -0.015140193 -0.015470713 -0.016432728 -0.013517137 -10.687742 0 1540800 -10.687742 -10.687742 0.0067818455 -0.011047651 0.014161376 0.017231811 -10.687742 0 1540900 -10.687742 -10.687742 0.0020404084 0.0025605726 0.00060115492 0.0029594978 -10.687742 0 1541000 -10.687742 -10.687742 -0.00012549984 0.0013165623 -8.9846983e-05 -0.0016032148 -10.687742 0 1541062 -10.687742 -10.687742 -0.00038564312 -0.00023764567 -0.00095436807 3.5084371e-05 -10.687742 0 Loop time of 5.60926 on 1 procs for 934 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6875312694 -10.6877419314 -10.6877419314 Force two-norm initial, final = 0.0525732 2.75855e-06 Force max component initial, final = 0.0512464 2.51696e-06 Final line search alpha, max atom move = 1 2.51696e-06 Iterations, force evaluations = 934 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6665 | 4.6665 | 4.6665 | 0.0 | 83.19 Neigh | 0.067312 | 0.067312 | 0.067312 | 0.0 | 1.20 Comm | 0.16467 | 0.16467 | 0.16467 | 0.0 | 2.94 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.01 Modify | 0.0018151 | 0.0018151 | 0.0018151 | 0.0 | 0.03 Other | | 0.7087 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 19 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541062 -10.692195 -10.692195 -7.3809638 2.1749061 -0.16842535 -24.149372 -10.692195 0 1541100 -10.692497 -10.692497 -0.12948767 -0.16712223 -0.003526109 -0.21781468 -10.692497 0 1541200 -10.692515 -10.692515 0.026415778 0.02393393 0.041312233 0.01400117 -10.692515 0 1541300 -10.692515 -10.692515 0.077023447 0.032680611 0.10936789 0.089021841 -10.692515 0 1541400 -10.692516 -10.692516 0.073598694 0.10973173 0.041348968 0.069715387 -10.692516 0 1541500 -10.692516 -10.692516 0.0017931847 0.0013716654 0.00096998765 0.003037901 -10.692516 0 1541600 -10.692516 -10.692516 4.1892596e-05 0.00025361431 -0.00010994028 -1.7996241e-05 -10.692516 0 1541700 -10.692516 -10.692516 2.8987665e-05 8.6397578e-05 4.8388967e-06 -4.2734814e-06 -10.692516 0 1541768 -10.692516 -10.692516 -1.0044525e-09 1.5147103e-08 -2.0607784e-08 2.4473235e-09 -10.692516 0 Loop time of 4.27347 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6921953596 -10.6925157616 -10.6925157616 Force two-norm initial, final = 0.065241 1.16209e-09 Force max component initial, final = 0.0636865 3.02487e-10 Final line search alpha, max atom move = 0.5 1.51243e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5915 | 3.5915 | 3.5915 | 0.0 | 84.04 Neigh | 0.035306 | 0.035306 | 0.035306 | 0.0 | 0.83 Comm | 0.21801 | 0.21801 | 0.21801 | 0.0 | 5.10 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.0013669 | 0.0013669 | 0.0013669 | 0.0 | 0.03 Other | | 0.4271 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 28 Dangerous builds = 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 : 1541768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541768 -10.697852 -10.697852 -8.8978076 2.2649299 -0.25889029 -28.699462 -10.697852 0 1541800 -10.698261 -10.698261 -0.38794157 -0.14844843 -0.22839355 -0.78698274 -10.698261 0 1541900 -10.698303 -10.698303 0.037436338 0.3099245 -0.24756194 0.049946455 -10.698303 0 1542000 -10.698304 -10.698304 0.0050862132 0.039217 0.030468859 -0.054427219 -10.698304 0 1542100 -10.698304 -10.698304 -0.015721406 -0.044405336 0.010438107 -0.01319699 -10.698304 0 1542200 -10.698304 -10.698304 -0.00099526164 -0.0067523928 -0.011479275 0.015245883 -10.698304 0 1542300 -10.698304 -10.698304 0.00070957163 -0.00042912303 0.00032836592 0.002229472 -10.698304 0 1542400 -10.698304 -10.698304 0.00038960976 0.00038602798 0.00057837037 0.00020443092 -10.698304 0 1542474 -10.698304 -10.698304 1.6572142e-08 1.4075395e-06 -1.2727034e-06 -8.511969e-08 -10.698304 0 Loop time of 4.26777 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6978522338 -10.6983037233 -10.6983037233 Force two-norm initial, final = 0.0774278 4.40684e-08 Force max component initial, final = 0.0756559 9.91188e-09 Final line search alpha, max atom move = 0.5 4.95594e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5475 | 3.5475 | 3.5475 | 0.0 | 83.12 Neigh | 0.05361 | 0.05361 | 0.05361 | 0.0 | 1.26 Comm | 0.10758 | 0.10758 | 0.10758 | 0.0 | 2.52 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.03 Other | | 0.5574 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 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 : 1542474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542474 -10.704524 -10.704524 -9.7378788 2.8191022 -0.0034608311 -32.029278 -10.704524 0 1542500 -10.705024 -10.705024 5.3830255 9.1181053 4.6054506 2.4255205 -10.705024 0 1542600 -10.705098 -10.705098 0.47126994 0.7674695 0.12851376 0.51782655 -10.705098 0 1542700 -10.7051 -10.7051 0.18337446 0.4293463 -0.13482607 0.25560314 -10.7051 0 1542800 -10.705101 -10.705101 0.083950493 0.1938241 -0.1665363 0.22456368 -10.705101 0 1542900 -10.705102 -10.705102 0.0037759947 0.0011055857 0.0069063165 0.0033160821 -10.705102 0 1543000 -10.705102 -10.705102 0.0066471869 0.010808656 0.004980922 0.0041519829 -10.705102 0 1543100 -10.705102 -10.705102 0.00048331305 0.00088124464 0.00019781116 0.00037088334 -10.705102 0 1543180 -10.705102 -10.705102 -4.1261464e-07 -4.0747817e-07 -3.712225e-07 -4.5914326e-07 -10.705102 0 Loop time of 4.31132 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7045241795 -10.7051019467 -10.7051019467 Force two-norm initial, final = 0.086504 9.8638e-08 Force max component initial, final = 0.0843943 1.85858e-08 Final line search alpha, max atom move = 0.5 9.29288e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5558 | 3.5558 | 3.5558 | 0.0 | 82.48 Neigh | 0.11566 | 0.11566 | 0.11566 | 0.0 | 2.68 Comm | 0.14096 | 0.14096 | 0.14096 | 0.0 | 3.27 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.021794 | 0.021794 | 0.021794 | 0.0 | 0.51 Other | | 0.4769 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 33 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 : 1543180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543180 -10.712128 -10.712128 -11.198565 1.9307364 0.1292622 -35.655693 -10.712128 0 1543200 -10.712739 -10.712739 5.1060206 10.681426 -1.4714923 6.1081277 -10.712739 0 1543300 -10.712846 -10.712846 0.43386199 -0.30901938 0.37504611 1.2355592 -10.712846 0 1543400 -10.712847 -10.712847 0.098947401 0.13181289 0.17402901 -0.0089996906 -10.712847 0 1543500 -10.712848 -10.712848 -0.017997489 -0.035002757 0.011837658 -0.030827367 -10.712848 0 1543600 -10.712848 -10.712848 4.5051718e-05 -7.0089783e-05 -0.0004131759 0.00061842083 -10.712848 0 1543700 -10.712848 -10.712848 0.00035812053 0.0006035685 0.00020048916 0.00027030393 -10.712848 0 1543800 -10.712848 -10.712848 -6.6971056e-05 1.8494005e-05 -0.00010791845 -0.00011148872 -10.712848 0 1543857 -10.712848 -10.712848 -2.3773725e-06 -1.0972332e-05 1.5697667e-05 -1.1857452e-05 -10.712848 0 Loop time of 4.16839 on 1 procs for 677 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7121279348 -10.7128476073 -10.7128476073 Force two-norm initial, final = 0.0960516 7.1178e-08 Force max component initial, final = 0.0939021 4.1321e-08 Final line search alpha, max atom move = 1 4.1321e-08 Iterations, force evaluations = 677 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4643 | 3.4643 | 3.4643 | 0.0 | 83.11 Neigh | 0.16646 | 0.16646 | 0.16646 | 0.0 | 3.99 Comm | 0.087345 | 0.087345 | 0.087345 | 0.0 | 2.10 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.03 Other | | 0.4486 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 1543857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543857 -10.720543 -10.720543 -11.981704 1.3245579 0.58669057 -37.856359 -10.720543 0 1543900 -10.721319 -10.721319 0.41105388 0.54619904 0.32682837 0.36013423 -10.721319 0 1544000 -10.721364 -10.721364 0.035804482 0.24212651 0.1569386 -0.29165166 -10.721364 0 1544100 -10.721364 -10.721364 0.12288185 -0.030104716 0.19641194 0.20233834 -10.721364 0 1544200 -10.721364 -10.721364 -0.016015988 -0.01815945 -0.094880779 0.064992265 -10.721364 0 1544300 -10.721364 -10.721364 0.0010482736 0.0013446232 -0.007366755 0.0091669527 -10.721364 0 1544400 -10.721364 -10.721364 0.00027908294 0.0012397027 0.00080334206 -0.0012057959 -10.721364 0 1544500 -10.721364 -10.721364 -3.5162614e-05 -4.1430093e-05 -3.3867323e-05 -3.0190427e-05 -10.721364 0 1544600 -10.721364 -10.721364 1.1061308e-06 -1.8420483e-05 4.7616602e-05 -2.5877726e-05 -10.721364 0 1544700 -10.721364 -10.721364 -7.7946821e-06 -1.2773638e-05 -2.8053775e-06 -7.8050313e-06 -10.721364 0 1544800 -10.721364 -10.721364 5.3759139e-08 -1.0241037e-06 4.8084952e-07 7.0453156e-07 -10.721364 0 1544879 -10.721364 -10.721364 -1.103624e-07 -6.9990693e-07 2.3135692e-07 1.3746282e-07 -10.721364 0 Loop time of 6.22308 on 1 procs for 1022 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.720542899 -10.7213643476 -10.7213643476 Force two-norm initial, final = 0.101914 2.11764e-09 Force max component initial, final = 0.0996421 1.84094e-09 Final line search alpha, max atom move = 1 1.84094e-09 Iterations, force evaluations = 1022 2039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.511 | 5.511 | 5.511 | 0.0 | 88.56 Neigh | 0.13954 | 0.13954 | 0.13954 | 0.0 | 2.24 Comm | 0.17768 | 0.17768 | 0.17768 | 0.0 | 2.86 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.0020337 | 0.0020337 | 0.0020337 | 0.0 | 0.03 Other | | 0.3925 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544879 -10.729443 -10.729443 -11.890079 0.56747111 1.7690343 -38.006741 -10.729443 0 1544900 -10.730191 -10.730191 6.0266476 0.66600446 2.8840752 14.529863 -10.730191 0 1545000 -10.730265 -10.730265 -0.29281878 1.1905745 -1.3623384 -0.70669241 -10.730265 0 1545100 -10.730286 -10.730286 -0.24813351 -0.93556402 0.42496463 -0.23380114 -10.730286 0 1545200 -10.730289 -10.730289 0.18153963 0.47945143 0.041563556 0.023603917 -10.730289 0 1545300 -10.73029 -10.73029 0.030562611 0.008868979 0.10102495 -0.018206091 -10.73029 0 1545400 -10.73029 -10.73029 -0.0072324339 -0.019996596 -0.0031133904 0.0014126842 -10.73029 0 1545500 -10.73029 -10.73029 0.0003324399 -4.3997123e-05 1.8538679e-05 0.0010227781 -10.73029 0 1545585 -10.73029 -10.73029 -6.4912518e-07 2.7829884e-07 -1.9560986e-06 -2.6957578e-07 -10.73029 0 Loop time of 4.31468 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7294427748 -10.7302898949 -10.7302898949 Force two-norm initial, final = 0.102408 1.54399e-07 Force max component initial, final = 0.0999805 3.52687e-08 Final line search alpha, max atom move = 0.5 1.76343e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2455 | 3.2455 | 3.2455 | 0.0 | 75.22 Neigh | 0.17568 | 0.17568 | 0.17568 | 0.0 | 4.07 Comm | 0.36568 | 0.36568 | 0.36568 | 0.0 | 8.48 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0013776 | 0.0013776 | 0.0013776 | 0.0 | 0.03 Other | | 0.5262 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1545585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545585 -10.73827 -10.73827 -11.596193 -1.0696755 2.6594724 -36.378375 -10.73827 0 1545600 -10.738867 -10.738867 5.2837108 1.0683036 1.5580889 13.22474 -10.738867 0 1545700 -10.739044 -10.739044 0.14605011 0.066773763 -0.53831305 0.90968963 -10.739044 0 1545800 -10.739051 -10.739051 0.11529958 0.30390626 -0.18344357 0.22543603 -10.739051 0 1545900 -10.739052 -10.739052 0.01570574 0.17358707 -0.011545996 -0.11492385 -10.739052 0 1546000 -10.739052 -10.739052 -0.024394287 -0.007706254 -0.097491776 0.032015169 -10.739052 0 1546100 -10.739052 -10.739052 0.097287995 0.083706869 0.082112729 0.12604439 -10.739052 0 1546200 -10.739052 -10.739052 -0.00098165546 0.00052427399 0.011633113 -0.015102353 -10.739052 0 1546300 -10.739052 -10.739052 0.014533429 0.016624659 0.014928469 0.012047159 -10.739052 0 1546400 -10.739052 -10.739052 -0.0001293251 -5.1800693e-05 -6.0626654e-05 -0.00027554794 -10.739052 0 Loop time of 4.97372 on 1 procs for 815 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.738269569 -10.7390521325 -10.7390521325 Force two-norm initial, final = 0.0982198 8.3691e-07 Force max component initial, final = 0.0956445 7.24546e-07 Final line search alpha, max atom move = 1 7.24546e-07 Iterations, force evaluations = 815 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3522 | 4.3522 | 4.3522 | 0.0 | 87.50 Neigh | 0.12494 | 0.12494 | 0.12494 | 0.0 | 2.51 Comm | 0.14938 | 0.14938 | 0.14938 | 0.0 | 3.00 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.03 Other | | 0.3453 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 1546400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546400 -10.74626 -10.74626 -10.172579 -3.1619538 4.2017845 -31.557569 -10.74626 0 1546500 -10.746863 -10.746863 1.4747772 3.2144386 1.6149843 -0.40509128 -10.746863 0 1546600 -10.746867 -10.746867 -0.16194175 -0.062325251 -0.37681761 -0.046682385 -10.746867 0 1546700 -10.746868 -10.746868 0.045551287 -0.00077603567 0.10286768 0.034562213 -10.746868 0 1546800 -10.746868 -10.746868 -0.0036698423 0.0022328105 -0.015838254 0.0025959163 -10.746868 0 1546900 -10.746868 -10.746868 0.0068239287 0.0095057305 0.004323725 0.0066423305 -10.746868 0 1547000 -10.746868 -10.746868 -8.6666552e-05 -6.6975466e-05 -5.4365979e-06 -0.00018758759 -10.746868 0 1547100 -10.746868 -10.746868 -4.8584294e-07 -2.3740556e-06 1.9018096e-07 7.2634582e-07 -10.746868 0 1547114 -10.746868 -10.746868 -5.1816255e-09 -4.3704187e-08 -4.3324106e-09 3.2491721e-08 -10.746868 0 Loop time of 4.3421 on 1 procs for 714 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7462598085 -10.7468676925 -10.7468676925 Force two-norm initial, final = 0.0861289 3.32417e-09 Force max component initial, final = 0.0829278 8.97626e-10 Final line search alpha, max atom move = 0.5 4.48813e-10 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3007 | 3.3007 | 3.3007 | 0.0 | 76.02 Neigh | 0.13566 | 0.13566 | 0.13566 | 0.0 | 3.12 Comm | 0.2634 | 0.2634 | 0.2634 | 0.0 | 6.07 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0014336 | 0.0014336 | 0.0014336 | 0.0 | 0.03 Other | | 0.6406 | | | 14.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 1547114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547114 -10.752513 -10.752513 -8.0205164 -5.432871 5.7010556 -24.329734 -10.752513 0 1547200 -10.752858 -10.752858 -0.17865824 0.18393524 -0.11186619 -0.60804377 -10.752858 0 1547300 -10.752863 -10.752863 -0.078195695 0.16028289 -0.12065066 -0.27421931 -10.752863 0 1547400 -10.752864 -10.752864 -0.079552872 0.088624282 -0.019250878 -0.30803202 -10.752864 0 1547500 -10.752866 -10.752866 -0.0086633716 0.14587602 -0.13558969 -0.036276452 -10.752866 0 1547600 -10.752866 -10.752866 -0.0020770249 -0.015685475 -0.012428072 0.021882472 -10.752866 0 1547700 -10.752866 -10.752866 -0.0042616398 -0.00058376822 -0.0010427357 -0.011158416 -10.752866 0 1547800 -10.752866 -10.752866 0.0059877402 0.0067960995 0.005475729 0.0056913923 -10.752866 0 1547900 -10.752866 -10.752866 0.00095653231 0.0036866738 -0.0018714135 0.0010543365 -10.752866 0 1548000 -10.752866 -10.752866 0.0003398312 0.00032118193 0.00041416198 0.00028414968 -10.752866 0 1548025 -10.752866 -10.752866 -0.00024218927 -0.000539153 8.4417143e-05 -0.00027183195 -10.752866 0 Loop time of 5.49573 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7525128906 -10.7528656453 -10.7528656453 Force two-norm initial, final = 0.0687341 1.9972e-06 Force max component initial, final = 0.0639071 1.4158e-06 Final line search alpha, max atom move = 1 1.4158e-06 Iterations, force evaluations = 911 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5673 | 4.5673 | 4.5673 | 0.0 | 83.11 Neigh | 0.092019 | 0.092019 | 0.092019 | 0.0 | 1.67 Comm | 0.20521 | 0.20521 | 0.20521 | 0.0 | 3.73 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0017982 | 0.0017982 | 0.0017982 | 0.0 | 0.03 Other | | 0.6291 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1548025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548025 -10.756253 -10.756253 -4.7965716 -7.59502 7.5065057 -14.301201 -10.756253 0 1548100 -10.75638 -10.75638 0.16916292 0.15498235 0.11187104 0.24063536 -10.75638 0 1548200 -10.756381 -10.756381 -0.0094743053 0.1825719 -0.096297097 -0.11469772 -10.756381 0 1548300 -10.756381 -10.756381 -0.0076751523 -0.016977221 0.0082559101 -0.014304146 -10.756381 0 1548400 -10.756381 -10.756381 -0.00030621228 0.00012191154 0.00022054904 -0.0012610974 -10.756381 0 1548424 -10.756381 -10.756381 0.00063742771 0.00081712576 0.00079605614 0.00029910123 -10.756381 0 Loop time of 2.37527 on 1 procs for 399 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7562533538 -10.7563805727 -10.7563805727 Force two-norm initial, final = 0.0476897 3.41533e-06 Force max component initial, final = 0.0375538 2.14562e-06 Final line search alpha, max atom move = 1 2.14562e-06 Iterations, force evaluations = 399 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0989 | 2.0989 | 2.0989 | 0.0 | 88.36 Neigh | 0.022527 | 0.022527 | 0.022527 | 0.0 | 0.95 Comm | 0.054916 | 0.054916 | 0.054916 | 0.0 | 2.31 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.03 Other | | 0.1981 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548424 -10.757209 -10.757209 -1.0204757 -9.059272 9.1009078 -3.1030628 -10.757209 0 1548500 -10.757226 -10.757226 -0.037708163 -0.011182197 -0.068462322 -0.033479969 -10.757226 0 1548600 -10.757226 -10.757226 -0.11298249 -0.11670568 -0.16759971 -0.05464207 -10.757226 0 1548700 -10.757226 -10.757226 -0.019615618 0.016294552 -0.10060856 0.025467152 -10.757226 0 1548800 -10.757226 -10.757226 -2.5529853e-05 -0.0022458791 0.0021867858 -1.7496259e-05 -10.757226 0 1548900 -10.757226 -10.757226 0.0017964827 -0.00036810104 0.0023318582 0.0034256911 -10.757226 0 1549000 -10.757226 -10.757226 0.0010366056 0.0010039306 0.00091127983 0.0011946064 -10.757226 0 1549100 -10.757226 -10.757226 0.00012562899 0.00014194954 9.156533e-05 0.00014337209 -10.757226 0 1549131 -10.757226 -10.757226 -7.2701642e-09 -1.2404408e-07 6.2989752e-08 3.9243831e-08 -10.757226 0 Loop time of 4.20432 on 1 procs for 707 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7572091437 -10.7572264263 -10.7572264263 Force two-norm initial, final = 0.0347961 2.10005e-08 Force max component initial, final = 0.0238941 3.72301e-09 Final line search alpha, max atom move = 0.5 1.86151e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5992 | 3.5992 | 3.5992 | 0.0 | 85.61 Neigh | 0.017415 | 0.017415 | 0.017415 | 0.0 | 0.41 Comm | 0.24475 | 0.24475 | 0.24475 | 0.0 | 5.82 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0013766 | 0.0013766 | 0.0013766 | 0.0 | 0.03 Other | | 0.3413 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1549131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549131 -10.755721 -10.755721 2.3310759 -9.6985603 10.045689 6.6460987 -10.755721 0 1549200 -10.755755 -10.755755 0.044119168 0.26551323 -0.14483393 0.011678205 -10.755755 0 1549300 -10.755755 -10.755755 -0.0027832295 0.057461446 -0.047876297 -0.017934837 -10.755755 0 1549400 -10.755755 -10.755755 0.0028050498 0.024846959 -0.017028106 0.00059629607 -10.755755 0 1549500 -10.755755 -10.755755 -0.0028860581 -0.0014366479 -0.0028220337 -0.0043994927 -10.755755 0 1549600 -10.755755 -10.755755 -0.00047268873 -0.00080116453 -0.00044634491 -0.00017055676 -10.755755 0 1549700 -10.755755 -10.755755 -1.0654115e-05 -0.00026755765 2.7142566e-05 0.00020845273 -10.755755 0 1549800 -10.755755 -10.755755 0.00020703023 7.071348e-06 0.00027806376 0.00033595557 -10.755755 0 1549824 -10.755755 -10.755755 1.5932662e-05 3.109998e-05 5.4441346e-05 -3.7743341e-05 -10.755755 0 Loop time of 4.10147 on 1 procs for 693 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7557214074 -10.7557553687 -10.7557553687 Force two-norm initial, final = 0.0408086 3.22802e-07 Force max component initial, final = 0.0263737 1.42907e-07 Final line search alpha, max atom move = 1 1.42907e-07 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2722 | 3.2722 | 3.2722 | 0.0 | 79.78 Neigh | 0.0021842 | 0.0021842 | 0.0021842 | 0.0 | 0.05 Comm | 0.16337 | 0.16337 | 0.16337 | 0.0 | 3.98 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0013821 | 0.0013821 | 0.0013821 | 0.0 | 0.03 Other | | 0.6621 | | | 16.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549824 -10.758455 -10.758455 -3.4791279 -0.43074851 0.8841116 -10.890747 -10.758455 0 1549900 -10.758525 -10.758525 0.24398213 0.5576172 0.01289971 0.16142947 -10.758525 0 1550000 -10.758526 -10.758526 -0.011442933 0.10539226 -0.04492848 -0.094792583 -10.758526 0 1550100 -10.758526 -10.758526 -0.0013310294 0.11188802 -0.0046638389 -0.11121727 -10.758526 0 1550200 -10.758526 -10.758526 0.0042819876 0.0026890228 -0.0038878173 0.014044757 -10.758526 0 1550300 -10.758526 -10.758526 0.014766769 0.038795828 0.00054023858 0.0049642413 -10.758526 0 1550400 -10.758526 -10.758526 9.1630479e-05 0.00036484336 3.4329754e-05 -0.00012428168 -10.758526 0 1550459 -10.758526 -10.758526 -3.6206695e-06 -5.8666553e-06 -6.0699645e-06 1.0746114e-06 -10.758526 0 Loop time of 3.77491 on 1 procs for 635 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7584554657 -10.7585264975 -10.7585264975 Force two-norm initial, final = 0.0294927 2.97824e-08 Force max component initial, final = 0.0285947 1.59345e-08 Final line search alpha, max atom move = 1 1.59345e-08 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3235 | 3.3235 | 3.3235 | 0.0 | 88.04 Neigh | 0.019506 | 0.019506 | 0.019506 | 0.0 | 0.52 Comm | 0.043223 | 0.043223 | 0.043223 | 0.0 | 1.14 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.03 Other | | 0.3872 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1550459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550459 -10.755827 -10.755827 3.5401479 -11.178496 10.945403 10.853537 -10.755827 0 1550500 -10.755897 -10.755897 -0.29062776 -0.31715604 -0.2498966 -0.30483063 -10.755897 0 1550600 -10.7559 -10.7559 0.30260642 0.43432726 -0.17098551 0.64447752 -10.7559 0 1550700 -10.755901 -10.755901 0.026616559 0.037712423 -0.063167825 0.10530508 -10.755901 0 1550800 -10.755901 -10.755901 0.03055736 0.03781575 -0.013949354 0.067805685 -10.755901 0 1550900 -10.755901 -10.755901 0.0032972403 0.0033111777 -0.003763029 0.010343572 -10.755901 0 1551000 -10.755901 -10.755901 0.00092414334 -0.014954942 0.012320607 0.0054067654 -10.755901 0 1551100 -10.755901 -10.755901 0.0022027831 -0.003176668 0.0058163008 0.0039687165 -10.755901 0 1551200 -10.755901 -10.755901 -0.00091307993 -0.00086463736 -0.00048063299 -0.0013939694 -10.755901 0 1551300 -10.755901 -10.755901 -2.526994e-06 -3.5449913e-06 -4.2490763e-06 2.1308549e-07 -10.755901 0 1551400 -10.755901 -10.755901 8.7604394e-07 7.9886492e-07 5.2675413e-08 1.7765915e-06 -10.755901 0 1551499 -10.755901 -10.755901 -1.3010493e-09 -2.2759693e-09 -1.4635556e-09 -1.6362294e-10 -10.755901 0 Loop time of 6.18949 on 1 procs for 1040 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7558268224 -10.7559013968 -10.7559013968 Force two-norm initial, final = 0.0504509 7.23957e-12 Force max component initial, final = 0.0293467 5.97749e-12 Final line search alpha, max atom move = 1 5.97749e-12 Iterations, force evaluations = 1040 2077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3098 | 5.3098 | 5.3098 | 0.0 | 85.79 Neigh | 0.022563 | 0.022563 | 0.022563 | 0.0 | 0.36 Comm | 0.1795 | 0.1795 | 0.1795 | 0.0 | 2.90 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.01 Modify | 0.022431 | 0.022431 | 0.022431 | 0.0 | 0.36 Other | | 0.6549 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1551499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551499 -10.752202 -10.752202 4.5951143 -10.690584 9.7501764 14.725751 -10.752202 0 1551500 -10.752213 -10.752213 -4.3065476 -5.7881548 -2.2194046 -4.9120835 -10.752213 0 1551600 -10.752328 -10.752328 0.36352308 0.36183401 0.55672982 0.17200542 -10.752328 0 1551700 -10.752328 -10.752328 -0.035885907 0.0023695712 -0.055301805 -0.054725487 -10.752328 0 1551800 -10.752329 -10.752329 -0.0046643721 0.022970698 -0.01493021 -0.022033604 -10.752329 0 1551900 -10.752329 -10.752329 0.0050807932 -0.0041585617 0.0012951728 0.018105769 -10.752329 0 1552000 -10.752329 -10.752329 0.003824751 0.008589715 0.0050760381 -0.0021915 -10.752329 0 1552100 -10.752329 -10.752329 0.0065879488 0.0073256783 0.0062182288 0.0062199393 -10.752329 0 1552200 -10.752329 -10.752329 0.00075538056 -0.0010327152 0.0011894803 0.0021093766 -10.752329 0 1552259 -10.752329 -10.752329 0.00038788348 0.00043484718 0.00067026131 5.8541964e-05 -10.752329 0 Loop time of 4.54994 on 1 procs for 760 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7522015053 -10.7523285758 -10.7523285758 Force two-norm initial, final = 0.0549865 2.39446e-06 Force max component initial, final = 0.0386637 1.7598e-06 Final line search alpha, max atom move = 1 1.7598e-06 Iterations, force evaluations = 760 1517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9215 | 3.9215 | 3.9215 | 0.0 | 86.19 Neigh | 0.0031884 | 0.0031884 | 0.0031884 | 0.0 | 0.07 Comm | 0.24322 | 0.24322 | 0.24322 | 0.0 | 5.35 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0014825 | 0.0014825 | 0.0014825 | 0.0 | 0.03 Other | | 0.3803 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552259 -10.748365 -10.748365 5.4524996 -8.6683672 8.5967746 16.429091 -10.748365 0 1552300 -10.748499 -10.748499 -1.4258276 -1.9703391 -1.5767293 -0.73041439 -10.748499 0 1552400 -10.748511 -10.748511 -0.031226156 -0.43369219 0.092560088 0.24745364 -10.748511 0 1552500 -10.748514 -10.748514 -0.090562068 -0.30783867 -0.15853791 0.19469037 -10.748514 0 1552600 -10.748514 -10.748514 -0.023563519 -0.013266328 -0.077864467 0.020440238 -10.748514 0 1552700 -10.748514 -10.748514 -0.0065191503 -0.0099524056 -0.0027493831 -0.0068556623 -10.748514 0 1552800 -10.748514 -10.748514 -0.0019439887 -0.0091977123 0.0042794197 -0.00091367357 -10.748514 0 1552900 -10.748514 -10.748514 0.00086832018 0.00033148378 0.0010576311 0.0012158457 -10.748514 0 1552936 -10.748514 -10.748514 0.00073084714 0.00046478782 0.00092471129 0.00080304231 -10.748514 0 Loop time of 4.07766 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7483654141 -10.7485144376 -10.7485144376 Force two-norm initial, final = 0.0546858 3.4469e-06 Force max component initial, final = 0.043143 2.42845e-06 Final line search alpha, max atom move = 1 2.42845e-06 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.331 | 3.331 | 3.331 | 0.0 | 81.69 Neigh | 0.02674 | 0.02674 | 0.02674 | 0.0 | 0.66 Comm | 0.2653 | 0.2653 | 0.2653 | 0.0 | 6.51 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0013466 | 0.0013466 | 0.0013466 | 0.0 | 0.03 Other | | 0.453 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552936 -10.744844 -10.744844 5.1091131 -7.0699292 7.0424171 15.354851 -10.744844 0 1553000 -10.744969 -10.744969 0.12820265 0.70470692 0.42009422 -0.74019318 -10.744969 0 1553100 -10.744973 -10.744973 -0.032007951 -0.00066246119 0.015877067 -0.11123846 -10.744973 0 1553200 -10.744973 -10.744973 -0.0046476454 -0.014471676 0.0082205274 -0.0076917878 -10.744973 0 1553300 -10.744973 -10.744973 0.002501541 0.0023071335 0.0043531389 0.00084435052 -10.744973 0 1553400 -10.744973 -10.744973 0.0028471602 0.003402013 -0.0019754619 0.0071149295 -10.744973 0 1553500 -10.744973 -10.744973 2.3321964e-06 5.7779574e-06 3.999449e-06 -2.7808173e-06 -10.744973 0 1553575 -10.744973 -10.744973 -6.6036761e-07 -1.8076492e-06 -9.710258e-08 -7.6351011e-08 -10.744973 0 Loop time of 3.86347 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7448444525 -10.7449733314 -10.7449733314 Force two-norm initial, final = 0.0490043 5.14346e-09 Force max component initial, final = 0.0403295 4.74933e-09 Final line search alpha, max atom move = 1 4.74933e-09 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3579 | 3.3579 | 3.3579 | 0.0 | 86.91 Neigh | 0.048551 | 0.048551 | 0.048551 | 0.0 | 1.26 Comm | 0.084651 | 0.084651 | 0.084651 | 0.0 | 2.19 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.03 Other | | 0.3709 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1553575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553575 -10.741966 -10.741966 4.4091362 -5.1498223 5.3769799 13.000251 -10.741966 0 1553600 -10.742043 -10.742043 -0.29840374 1.7923567 -2.6530035 -0.034564384 -10.742043 0 1553700 -10.742054 -10.742054 -0.04333947 -0.11828318 -0.24630189 0.23456665 -10.742054 0 1553800 -10.742055 -10.742055 0.27124873 0.25470984 0.26304856 0.2959878 -10.742055 0 1553900 -10.742056 -10.742056 -0.047137668 -0.17397024 0.036559601 -0.0040023651 -10.742056 0 1554000 -10.742056 -10.742056 -0.027279934 0.013053382 -0.053810343 -0.041082841 -10.742056 0 1554100 -10.742056 -10.742056 -0.012138911 0.0025530005 -0.023407754 -0.015561981 -10.742056 0 1554200 -10.742056 -10.742056 -0.0046783147 -0.0045804041 -0.0034011393 -0.0060534007 -10.742056 0 1554300 -10.742056 -10.742056 -0.00039992177 0.00049495273 0.00028871702 -0.0019834351 -10.742056 0 1554400 -10.742056 -10.742056 0.00057672517 0.00067491487 0.00074200158 0.00031325907 -10.742056 0 1554500 -10.742056 -10.742056 -0.00032683728 -0.00046499578 -0.00020305369 -0.00031246236 -10.742056 0 1554600 -10.742056 -10.742056 0.00024079984 0.00041281425 0.00012001204 0.00018957322 -10.742056 0 1554632 -10.742056 -10.742056 -7.6912906e-07 -8.0215558e-07 -1.1783535e-06 -3.2687808e-07 -10.742056 0 Loop time of 6.3449 on 1 procs for 1057 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7419658277 -10.7420562859 -10.7420562859 Force two-norm initial, final = 0.0401194 1.87478e-07 Force max component initial, final = 0.0341513 4.00985e-08 Final line search alpha, max atom move = 0.5 2.00493e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5005 | 5.5005 | 5.5005 | 0.0 | 86.69 Neigh | 0.045191 | 0.045191 | 0.045191 | 0.0 | 0.71 Comm | 0.17642 | 0.17642 | 0.17642 | 0.0 | 2.78 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.01 Modify | 0.0020449 | 0.0020449 | 0.0020449 | 0.0 | 0.03 Other | | 0.6203 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 1554632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554632 -10.73993 -10.73993 3.1521212 -3.4498772 3.6297809 9.2764598 -10.73993 0 1554700 -10.739974 -10.739974 0.35504618 0.61395534 0.13858149 0.31260172 -10.739974 0 1554800 -10.739976 -10.739976 0.16930995 0.19324935 -0.037049964 0.35173046 -10.739976 0 1554900 -10.739977 -10.739977 0.026930457 -0.096715292 0.13114601 0.046360657 -10.739977 0 1555000 -10.739977 -10.739977 -0.00094740058 0.0025153027 -0.0038400667 -0.0015174378 -10.739977 0 1555100 -10.739977 -10.739977 0.017634792 0.023501416 0.010517379 0.01888558 -10.739977 0 1555200 -10.739977 -10.739977 -0.0028133638 -0.0019846828 -0.0032691021 -0.0031863065 -10.739977 0 1555300 -10.739977 -10.739977 0.00013631064 6.424298e-05 -9.4690103e-05 0.00043937905 -10.739977 0 1555378 -10.739977 -10.739977 -1.7058417e-06 -1.2192762e-05 5.7901976e-06 1.2850389e-06 -10.739977 0 Loop time of 4.43341 on 1 procs for 746 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7399299999 -10.7399767473 -10.7399767473 Force two-norm initial, final = 0.0282525 3.48465e-07 Force max component initial, final = 0.0243729 6.74178e-08 Final line search alpha, max atom move = 0.5 3.37089e-08 Iterations, force evaluations = 746 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7826 | 3.7826 | 3.7826 | 0.0 | 85.32 Neigh | 0.023643 | 0.023643 | 0.023643 | 0.0 | 0.53 Comm | 0.149 | 0.149 | 0.149 | 0.0 | 3.36 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.021865 | 0.021865 | 0.021865 | 0.0 | 0.49 Other | | 0.4561 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1555378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555378 -10.738847 -10.738847 1.8936609 -1.5498718 1.9015203 5.3293343 -10.738847 0 1555400 -10.738861 -10.738861 -0.087200901 -0.00053325227 -0.12463396 -0.13643549 -10.738861 0 1555500 -10.738862 -10.738862 -0.0051069364 0.022841071 -0.052527907 0.014366028 -10.738862 0 1555600 -10.738863 -10.738863 -0.0031838938 -0.0043789501 -0.0012546524 -0.003918079 -10.738863 0 1555700 -10.738863 -10.738863 -0.0043094038 -0.0064638073 -0.0061932743 -0.00027112973 -10.738863 0 1555800 -10.738863 -10.738863 0.0001278797 -0.0003622167 0.00020870738 0.00053714841 -10.738863 0 1555846 -10.738863 -10.738863 -0.00057720842 -0.00015705905 -0.00071559182 -0.00085897441 -10.738863 0 Loop time of 2.83041 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 = -10.7388473986 -10.7388625184 -10.7388625184 Force two-norm initial, final = 0.0157283 2.97759e-06 Force max component initial, final = 0.0140039 2.2571e-06 Final line search alpha, max atom move = 1 2.2571e-06 Iterations, force evaluations = 468 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.49 | 2.49 | 2.49 | 0.0 | 87.97 Neigh | 0.022533 | 0.022533 | 0.022533 | 0.0 | 0.80 Comm | 0.090301 | 0.090301 | 0.090301 | 0.0 | 3.19 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.03 Other | | 0.2265 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1555846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555846 -10.738772 -10.738772 0.34670868 0.0323819 0.20963739 0.79810674 -10.738772 0 1555900 -10.738773 -10.738773 -0.037815322 -0.043787454 -0.024661317 -0.044997195 -10.738773 0 1556000 -10.738773 -10.738773 -0.057561209 -0.097776017 -0.04671521 -0.0281924 -10.738773 0 1556100 -10.738773 -10.738773 -0.0037524111 0.0031556846 -0.0037507386 -0.010662179 -10.738773 0 1556200 -10.738773 -10.738773 -2.3549947e-05 -6.4819427e-05 4.2827702e-05 -4.8658117e-05 -10.738773 0 1556300 -10.738773 -10.738773 -0.00040771916 -0.00075707178 -0.00063816544 0.00017207973 -10.738773 0 1556387 -10.738773 -10.738773 0.0001341741 0.00018788562 0.00019784004 1.6796653e-05 -10.738773 0 Loop time of 3.22726 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 = -10.7387718577 -10.738773291 -10.738773291 Force two-norm initial, final = 0.00234744 8.29224e-07 Force max component initial, final = 0.00209733 5.19908e-07 Final line search alpha, max atom move = 1 5.19908e-07 Iterations, force evaluations = 541 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6992 | 2.6992 | 2.6992 | 0.0 | 83.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059968 | 0.059968 | 0.059968 | 0.0 | 1.86 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.03 Other | | 0.4669 | | | 14.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1556387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556387 -10.7397 -10.7397 -1.3776979 1.32639 -1.442469 -4.0170145 -10.7397 0 1556400 -10.739707 -10.739707 -0.77745522 -0.32280356 -0.94193377 -1.0676283 -10.739707 0 1556500 -10.739709 -10.739709 -0.017704215 0.14047138 -0.070111447 -0.12347258 -10.739709 0 1556600 -10.739709 -10.739709 -0.0016424463 -0.0031771917 -0.00031921063 -0.0014309365 -10.739709 0 1556700 -10.739709 -10.739709 1.1011222e-05 -0.00016542103 -7.6711176e-06 0.00020612582 -10.739709 0 1556742 -10.739709 -10.739709 -1.4136901e-07 -3.390551e-06 5.6917527e-06 -2.7253087e-06 -10.739709 0 Loop time of 2.13727 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7396998969 -10.7397091525 -10.7397091525 Force two-norm initial, final = 0.0119866 3.20011e-07 Force max component initial, final = 0.0105564 6.57095e-08 Final line search alpha, max atom move = 0.5 3.28548e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8346 | 1.8346 | 1.8346 | 0.0 | 85.84 Neigh | 0.018407 | 0.018407 | 0.018407 | 0.0 | 0.86 Comm | 0.11054 | 0.11054 | 0.11054 | 0.0 | 5.17 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.03 Other | | 0.1729 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1556742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556742 -10.741583 -10.741583 -2.7858513 2.8726685 -3.065132 -8.1650903 -10.741583 0 1556800 -10.741619 -10.741619 0.063933209 0.13272068 0.0071823456 0.051896599 -10.741619 0 1556900 -10.741619 -10.741619 0.055509068 -0.034870758 0.056028471 0.14536949 -10.741619 0 1557000 -10.741619 -10.741619 0.064942295 0.073247433 0.16029784 -0.038718394 -10.741619 0 1557100 -10.741619 -10.741619 0.0013391161 0.043522132 0.0042384241 -0.043743208 -10.741619 0 1557200 -10.74162 -10.74162 0.0064508153 0.0070540876 0.011350016 0.00094834267 -10.74162 0 1557300 -10.74162 -10.74162 0.00099071331 0.0011421892 0.0014415837 0.00038836704 -10.74162 0 1557365 -10.74162 -10.74162 4.9253499e-05 2.7868749e-05 7.0315046e-05 4.9576702e-05 -10.74162 0 Loop time of 3.70987 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7415826279 -10.7416195103 -10.7416195103 Force two-norm initial, final = 0.0245978 2.4518e-07 Force max component initial, final = 0.0214561 1.84758e-07 Final line search alpha, max atom move = 1 1.84758e-07 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2037 | 3.2037 | 3.2037 | 0.0 | 86.36 Neigh | 0.0042439 | 0.0042439 | 0.0042439 | 0.0 | 0.11 Comm | 0.16465 | 0.16465 | 0.16465 | 0.0 | 4.44 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 0.03 Other | | 0.3358 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557365 -10.744328 -10.744328 -4.0044584 4.4144256 -4.6591676 -11.768633 -10.744328 0 1557400 -10.744402 -10.744402 0.38358524 0.24122816 0.51914821 0.39037935 -10.744402 0 1557500 -10.744405 -10.744405 0.069801091 0.070389193 0.082325436 0.056688643 -10.744405 0 1557600 -10.744405 -10.744405 0.00088098124 -0.035812838 -0.01655734 0.055013122 -10.744405 0 1557700 -10.744405 -10.744405 0.0051283445 0.035598265 0.02677814 -0.046991371 -10.744405 0 1557800 -10.744406 -10.744406 0.0058932265 0.0083186649 0.0020898624 0.0072711522 -10.744406 0 1557900 -10.744406 -10.744406 0.0013596517 0.00047738575 0.0026126482 0.00098892118 -10.744406 0 1558000 -10.744406 -10.744406 0.00010971505 0.00015320124 0.00014804985 2.7894056e-05 -10.744406 0 1558071 -10.744406 -10.744406 1.171757e-08 -3.0559743e-08 -1.30722e-07 1.9643445e-07 -10.744406 0 Loop time of 4.23644 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7443283455 -10.7444057256 -10.7444057256 Force two-norm initial, final = 0.0358923 1.35683e-08 Force max component initial, final = 0.0309221 2.7175e-09 Final line search alpha, max atom move = 0.5 1.35875e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5985 | 3.5985 | 3.5985 | 0.0 | 84.94 Neigh | 0.021628 | 0.021628 | 0.021628 | 0.0 | 0.51 Comm | 0.16384 | 0.16384 | 0.16384 | 0.0 | 3.87 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 0.03 Other | | 0.4509 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1558071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558071 -10.747763 -10.747763 -4.9148502 5.9494994 -6.2086512 -14.485399 -10.747763 0 1558100 -10.747871 -10.747871 -0.10678416 -0.14702618 -0.068889785 -0.1044365 -10.747871 0 1558200 -10.747882 -10.747882 -0.055853323 -0.095873385 -0.023004009 -0.048682577 -10.747882 0 1558300 -10.747882 -10.747882 0.0044163426 0.009704063 -5.5018658e-06 0.0035504666 -10.747882 0 1558400 -10.747882 -10.747882 -0.0017378434 0.0010325478 0.0030088889 -0.0092549669 -10.747882 0 1558486 -10.747882 -10.747882 -0.00024266589 -0.00029391236 6.6394931e-05 -0.00050048023 -10.747882 0 Loop time of 2.54496 on 1 procs for 415 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7477626015 -10.7478816503 -10.7478816503 Force two-norm initial, final = 0.045072 1.54518e-06 Force max component initial, final = 0.0380546 1.31488e-06 Final line search alpha, max atom move = 1 1.31488e-06 Iterations, force evaluations = 415 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2203 | 2.2203 | 2.2203 | 0.0 | 87.24 Neigh | 0.02686 | 0.02686 | 0.02686 | 0.0 | 1.06 Comm | 0.096818 | 0.096818 | 0.096818 | 0.0 | 3.80 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.03 Other | | 0.2001 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558486 -10.751588 -10.751588 -5.3580214 7.4451883 -7.6656212 -15.853631 -10.751588 0 1558500 -10.751707 -10.751707 0.41531985 -0.012070987 0.95506422 0.30296632 -10.751707 0 1558600 -10.751733 -10.751733 -0.016259513 -0.0051748625 -0.01308797 -0.030515708 -10.751733 0 1558700 -10.751733 -10.751733 -0.012302955 -0.031501622 0.0090844422 -0.014491683 -10.751733 0 1558800 -10.751733 -10.751733 -0.0041301726 -0.0044127304 -0.0023402761 -0.0056375112 -10.751733 0 1558900 -10.751733 -10.751733 0.0011757597 0.00069840204 0.0018828315 0.00094604539 -10.751733 0 1559000 -10.751733 -10.751733 0.0011808205 0.0015295706 0.00092833027 0.0010845606 -10.751733 0 1559100 -10.751733 -10.751733 0.00013010332 0.00019730223 6.5523773e-05 0.00012748396 -10.751733 0 1559200 -10.751733 -10.751733 1.3911965e-06 2.2422491e-06 8.630884e-08 1.8450315e-06 -10.751733 0 1559273 -10.751733 -10.751733 -1.8827823e-08 7.7551111e-07 -6.1029755e-07 -2.2169702e-07 -10.751733 0 Loop time of 4.75244 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 = -10.7515876106 -10.7517327686 -10.7517327686 Force two-norm initial, final = 0.0510923 2.6836e-09 Force max component initial, final = 0.0416414 2.0362e-09 Final line search alpha, max atom move = 1 2.0362e-09 Iterations, force evaluations = 787 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.904 | 3.904 | 3.904 | 0.0 | 82.15 Neigh | 0.044285 | 0.044285 | 0.044285 | 0.0 | 0.93 Comm | 0.24453 | 0.24453 | 0.24453 | 0.0 | 5.15 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.083086 | 0.083086 | 0.083086 | 0.0 | 1.75 Other | | 0.4763 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1559273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559273 -10.75534 -10.75534 -5.0360091 9.0454545 -8.9173705 -15.236111 -10.75534 0 1559300 -10.755467 -10.755467 0.2335378 -1.4621829 -2.3902913 4.5530876 -10.755467 0 1559400 -10.755476 -10.755476 -0.85181407 -0.52657997 -0.9387009 -1.0901613 -10.755476 0 1559500 -10.755477 -10.755477 0.049538783 0.059632868 0.028604079 0.060379401 -10.755477 0 1559600 -10.755477 -10.755477 -0.063537251 -0.0018082971 -0.099572957 -0.089230499 -10.755477 0 1559700 -10.755477 -10.755477 0.042124439 0.027585572 0.059486425 0.039301321 -10.755477 0 1559800 -10.755477 -10.755477 -0.001514376 -0.011783994 0.015621229 -0.0083803629 -10.755477 0 1559900 -10.755477 -10.755477 -0.0040687125 -0.0060886371 -0.0013065289 -0.0048109714 -10.755477 0 1559994 -10.755477 -10.755477 3.1631879e-07 -1.8404438e-05 5.2616187e-05 -3.3262793e-05 -10.755477 0 Loop time of 4.33137 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7553398918 -10.7554773341 -10.7554773341 Force two-norm initial, final = 0.0528843 4.92501e-07 Force max component initial, final = 0.0400115 1.38172e-07 Final line search alpha, max atom move = 0.5 6.90861e-08 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7298 | 3.7298 | 3.7298 | 0.0 | 86.11 Neigh | 0.044168 | 0.044168 | 0.044168 | 0.0 | 1.02 Comm | 0.12385 | 0.12385 | 0.12385 | 0.0 | 2.86 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.042166 | 0.042166 | 0.042166 | 0.0 | 0.97 Other | | 0.3912 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 1559994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559994 -10.758369 -10.758369 -3.9482844 10.301913 -10.083844 -12.062922 -10.758369 0 1560000 -10.758433 -10.758433 -1.0520844 -1.7656077 -3.151939 1.7612936 -10.758433 0 1560100 -10.758456 -10.758456 -0.10462134 -0.47454107 0.14431108 0.016365968 -10.758456 0 1560200 -10.758459 -10.758459 0.28519488 0.51643248 0.098968659 0.24018348 -10.758459 0 1560300 -10.758459 -10.758459 -0.10467326 -0.17693166 0.074924998 -0.21201311 -10.758459 0 1560400 -10.75846 -10.75846 0.013091965 0.056302803 -0.017174663 0.00014775683 -10.75846 0 1560500 -10.75846 -10.75846 0.014451146 0.039595795 0.015237758 -0.011480113 -10.75846 0 1560600 -10.75846 -10.75846 -0.00087471581 -2.85136e-05 0.0023138978 -0.0049095316 -10.75846 0 1560700 -10.75846 -10.75846 0.0001534612 0.00013903182 0.00016764029 0.00015371151 -10.75846 0 1560800 -10.75846 -10.75846 0.0001192157 2.9833641e-05 0.00020340365 0.00012440982 -10.75846 0 1560900 -10.75846 -10.75846 -5.6269496e-06 2.4779359e-05 -4.26753e-05 1.0150919e-06 -10.75846 0 1560956 -10.75846 -10.75846 -3.0700942e-07 -6.0860053e-07 2.5165399e-07 -5.6408171e-07 -10.75846 0 Loop time of 5.76466 on 1 procs for 962 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7583689798 -10.7584600097 -10.7584600097 Force two-norm initial, final = 0.0498919 2.29775e-09 Force max component initial, final = 0.0316727 1.59728e-09 Final line search alpha, max atom move = 1 1.59728e-09 Iterations, force evaluations = 962 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9718 | 4.9718 | 4.9718 | 0.0 | 86.25 Neigh | 0.020668 | 0.020668 | 0.020668 | 0.0 | 0.36 Comm | 0.1485 | 0.1485 | 0.1485 | 0.0 | 2.58 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Modify | 0.0019372 | 0.0019372 | 0.0019372 | 0.0 | 0.03 Other | | 0.6215 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1560956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560956 -10.759858 -10.759858 -2.0105039 10.474095 -10.664661 -5.8409457 -10.759858 0 1561000 -10.759887 -10.759887 0.067262306 -0.02775457 0.019571807 0.20996968 -10.759887 0 1561100 -10.759887 -10.759887 0.059011648 0.0058405706 0.17519074 -0.0039963706 -10.759887 0 1561200 -10.759887 -10.759887 -0.022874011 0.027431731 -0.04169745 -0.054356313 -10.759887 0 1561300 -10.759887 -10.759887 -0.088572655 -0.12944623 -0.045233931 -0.091037802 -10.759887 0 1561400 -10.759888 -10.759888 -0.0013140152 0.0018635331 -0.0065436842 0.0007381055 -10.759888 0 1561500 -10.759888 -10.759888 -8.2689271e-05 0.00010986893 -0.00017292663 -0.00018501012 -10.759888 0 1561600 -10.759888 -10.759888 -0.00012621243 -0.0003017012 0.00030395438 -0.00038089047 -10.759888 0 1561672 -10.759888 -10.759888 -2.3377996e-08 -1.7190988e-07 2.2196859e-07 -1.201927e-07 -10.759888 0 Loop time of 4.3105 on 1 procs for 716 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7598576662 -10.7598875375 -10.7598875375 Force two-norm initial, final = 0.0423016 6.73778e-09 Force max component initial, final = 0.0279975 1.42466e-09 Final line search alpha, max atom move = 0.5 7.1233e-10 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.657 | 3.657 | 3.657 | 0.0 | 84.84 Neigh | 0.023614 | 0.023614 | 0.023614 | 0.0 | 0.55 Comm | 0.066278 | 0.066278 | 0.066278 | 0.0 | 1.54 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.042189 | 0.042189 | 0.042189 | 0.0 | 0.98 Other | | 0.5212 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1561672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561672 -10.758999 -10.758999 1.1745714 10.079965 -10.166866 3.6106154 -10.758999 0 1561700 -10.759017 -10.759017 -0.026019893 -0.05082992 -0.024363836 -0.0028659222 -10.759017 0 1561800 -10.759018 -10.759018 -0.0020049115 0.071940482 -0.009080239 -0.068874978 -10.759018 0 1561900 -10.759018 -10.759018 -0.013999223 -0.0023365237 -0.0077353779 -0.031925767 -10.759018 0 1562000 -10.759018 -10.759018 -0.02144779 -0.017068038 -0.02439381 -0.022881522 -10.759018 0 1562100 -10.759018 -10.759018 -0.00034675909 -0.0010994683 -0.00097888641 0.0010380774 -10.759018 0 1562200 -10.759018 -10.759018 -7.975396e-05 -0.00011395806 -7.9424959e-06 -0.00011736132 -10.759018 0 1562300 -10.759018 -10.759018 -1.0559223e-05 -3.0428034e-06 -5.0534552e-06 -2.3581411e-05 -10.759018 0 1562325 -10.759018 -10.759018 1.3484318e-05 1.9091976e-05 -3.5882371e-05 5.7243348e-05 -10.759018 0 Loop time of 3.9347 on 1 procs for 653 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7589991972 -10.7590182541 -10.7590182541 Force two-norm initial, final = 0.0388675 1.94868e-07 Force max component initial, final = 0.0266888 1.50265e-07 Final line search alpha, max atom move = 1 1.50265e-07 Iterations, force evaluations = 653 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.43 | 3.43 | 3.43 | 0.0 | 87.17 Neigh | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.03 Comm | 0.17827 | 0.17827 | 0.17827 | 0.0 | 4.53 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 0.03 Other | | 0.3239 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562325 -10.755322 -10.755322 5.1441419 9.1211963 -8.9914972 15.302727 -10.755322 0 1562400 -10.755455 -10.755455 -0.16830239 -0.1388678 -0.27213102 -0.093908349 -10.755455 0 1562500 -10.755456 -10.755456 -0.14739197 -0.11279589 -0.085728457 -0.24365156 -10.755456 0 1562600 -10.755456 -10.755456 -0.085251649 -0.016656678 -0.056514932 -0.18258334 -10.755456 0 1562700 -10.755457 -10.755457 -0.052764252 -0.0076041989 -0.057791655 -0.092896901 -10.755457 0 1562800 -10.755457 -10.755457 0.00048031618 -0.0010778902 -0.0015440438 0.0040628825 -10.755457 0 1562900 -10.755457 -10.755457 -0.0011994609 -0.00038760183 0.00045922879 -0.0036700095 -10.755457 0 1563000 -10.755457 -10.755457 0.0013570358 0.00026805204 0.0010751799 0.0027278756 -10.755457 0 1563100 -10.755457 -10.755457 -5.7553037e-05 -8.5552818e-05 -2.588089e-05 -6.1225404e-05 -10.755457 0 1563200 -10.755457 -10.755457 -2.9500536e-06 -3.5832676e-06 1.5470298e-06 -6.8139229e-06 -10.755457 0 1563296 -10.755457 -10.755457 -2.41305e-09 -4.18473e-09 -1.9601484e-09 -1.0942715e-09 -10.755457 0 Loop time of 5.84809 on 1 procs for 971 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7553216164 -10.75545707 -10.75545707 Force two-norm initial, final = 0.0532422 1.74453e-11 Force max component initial, final = 0.0401724 1.09858e-11 Final line search alpha, max atom move = 1 1.09858e-11 Iterations, force evaluations = 971 1941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.112 | 5.112 | 5.112 | 0.0 | 87.41 Neigh | 0.0021448 | 0.0021448 | 0.0021448 | 0.0 | 0.04 Comm | 0.21401 | 0.21401 | 0.21401 | 0.0 | 3.66 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.001895 | 0.001895 | 0.001895 | 0.0 | 0.03 Other | | 0.5178 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1563296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563296 -10.748971 -10.748971 9.0080721 7.1611543 -7.363151 27.226213 -10.748971 0 1563300 -10.749047 -10.749047 -21.653292 -35.829449 -31.524826 2.3943995 -10.749047 0 1563400 -10.749351 -10.749351 0.22487665 0.12828629 0.34207745 0.2042662 -10.749351 0 1563500 -10.749353 -10.749353 0.27952091 0.21450724 0.16258545 0.46147004 -10.749353 0 1563600 -10.749355 -10.749355 0.12900702 0.072395621 0.093251959 0.22137348 -10.749355 0 1563700 -10.749358 -10.749358 -0.12972022 -0.083180896 -0.050037992 -0.25594177 -10.749358 0 1563800 -10.749358 -10.749358 0.0038722149 0.0057012095 0.0045859503 0.001329485 -10.749358 0 1563900 -10.749358 -10.749358 0.00021807484 -0.00032885156 0.002294109 -0.0013110329 -10.749358 0 1563988 -10.749358 -10.749358 2.7663315e-05 2.8925732e-05 4.3294293e-05 1.0769921e-05 -10.749358 0 Loop time of 4.22596 on 1 procs for 692 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7489707481 -10.7493583165 -10.7493583165 Force two-norm initial, final = 0.0781681 1.67068e-07 Force max component initial, final = 0.0714857 1.13727e-07 Final line search alpha, max atom move = 1 1.13727e-07 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5501 | 3.5501 | 3.5501 | 0.0 | 84.01 Neigh | 0.047255 | 0.047255 | 0.047255 | 0.0 | 1.12 Comm | 0.1027 | 0.1027 | 0.1027 | 0.0 | 2.43 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0013337 | 0.0013337 | 0.0013337 | 0.0 | 0.03 Other | | 0.5243 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 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 : 1563988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563988 -10.740681 -10.740681 12.03385 4.5815063 -5.6612481 37.181291 -10.740681 0 1564000 -10.741232 -10.741232 0.93558869 1.0065629 0.7920147 1.0081885 -10.741232 0 1564100 -10.74136 -10.74136 0.424615 0.53162055 0.55983362 0.18239083 -10.74136 0 1564200 -10.741362 -10.741362 -0.20125992 -0.019681538 -0.18789173 -0.39620649 -10.741362 0 1564300 -10.741365 -10.741365 -0.019818301 0.083987943 -0.24761058 0.10416773 -10.741365 0 1564400 -10.741366 -10.741366 -0.10268699 -0.10964623 -0.10613046 -0.092284285 -10.741366 0 1564500 -10.741366 -10.741366 0.0017667455 -0.013835004 -0.0031247871 0.022260028 -10.741366 0 1564600 -10.741366 -10.741366 -0.0038478408 -0.0063438969 -0.025095191 0.019895566 -10.741366 0 1564700 -10.741367 -10.741367 0.010685064 0.016909384 -0.017732044 0.032877853 -10.741367 0 1564800 -10.741367 -10.741367 -7.9463702e-05 8.2339189e-06 -9.9436012e-05 -0.00014718901 -10.741367 0 1564840 -10.741367 -10.741367 0.00042529492 0.00036405228 0.00051965354 0.00039217894 -10.741367 0 Loop time of 5.26013 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 = -10.7406810108 -10.7413665131 -10.7413665131 Force two-norm initial, final = 0.101958 1.97935e-06 Force max component initial, final = 0.0976534 1.36551e-06 Final line search alpha, max atom move = 1 1.36551e-06 Iterations, force evaluations = 852 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5347 | 4.5347 | 4.5347 | 0.0 | 86.21 Neigh | 0.096331 | 0.096331 | 0.096331 | 0.0 | 1.83 Comm | 0.17041 | 0.17041 | 0.17041 | 0.0 | 3.24 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.01 Modify | 0.0016584 | 0.0016584 | 0.0016584 | 0.0 | 0.03 Other | | 0.4567 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564840 -10.731441 -10.731441 13.967464 2.0891223 -3.9459539 43.759223 -10.731441 0 1564900 -10.732335 -10.732335 0.11214402 0.14511196 0.23261315 -0.041293039 -10.732335 0 1565000 -10.732355 -10.732355 -0.10166943 -0.1663836 -0.064710882 -0.073913827 -10.732355 0 1565100 -10.732356 -10.732356 -0.12585247 -0.18820879 -0.11044464 -0.078903976 -10.732356 0 1565200 -10.732356 -10.732356 2.9728417e-05 -7.0034878e-05 -6.6569254e-05 0.00022578938 -10.732356 0 1565300 -10.732356 -10.732356 0.00062388875 0.0011587749 -0.00012459167 0.00083748305 -10.732356 0 1565400 -10.732356 -10.732356 6.9217734e-05 6.9301455e-05 1.8673634e-05 0.00011967811 -10.732356 0 1565500 -10.732356 -10.732356 0.00013748667 9.6255332e-05 0.00056265492 -0.00024645026 -10.732356 0 1565600 -10.732356 -10.732356 0.00025337915 0.0015355488 -0.00068029373 -9.5117578e-05 -10.732356 0 1565694 -10.732356 -10.732356 -7.0914686e-05 -8.3170331e-05 -6.2462787e-05 -6.7110939e-05 -10.732356 0 Loop time of 5.24108 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7314413981 -10.7323556054 -10.7323556054 Force two-norm initial, final = 0.118408 3.30548e-07 Force max component initial, final = 0.114977 2.18667e-07 Final line search alpha, max atom move = 1 2.18667e-07 Iterations, force evaluations = 854 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4849 | 4.4849 | 4.4849 | 0.0 | 85.57 Neigh | 0.094235 | 0.094235 | 0.094235 | 0.0 | 1.80 Comm | 0.22812 | 0.22812 | 0.22812 | 0.0 | 4.35 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0016842 | 0.0016842 | 0.0016842 | 0.0 | 0.03 Other | | 0.4318 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 23 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 : 1565694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565694 -10.722118 -10.722118 14.777971 0.10375476 -2.3904083 46.620567 -10.722118 0 1565700 -10.722806 -10.722806 -2.1205149 -1.5905255 -1.7842666 -2.9867524 -10.722806 0 1565800 -10.723126 -10.723126 0.25259927 0.54141462 -0.27322618 0.48960937 -10.723126 0 1565900 -10.723128 -10.723128 0.018627058 0.10648992 -0.011520062 -0.039088681 -10.723128 0 1566000 -10.723128 -10.723128 0.047959242 -0.027263963 0.12293513 0.048206556 -10.723128 0 1566100 -10.723129 -10.723129 -0.0027742079 -0.023941857 0.030855677 -0.015236443 -10.723129 0 1566200 -10.723129 -10.723129 0.00013173253 -0.0017492717 0.0008802518 0.0012642175 -10.723129 0 1566289 -10.723129 -10.723129 0.0011368926 0.0011573538 0.0012117846 0.0010415394 -10.723129 0 Loop time of 3.6843 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.722117894 -10.7231285603 -10.7231285603 Force two-norm initial, final = 0.125653 5.19987e-06 Force max component initial, final = 0.122558 3.18725e-06 Final line search alpha, max atom move = 1 3.18725e-06 Iterations, force evaluations = 595 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0416 | 3.0416 | 3.0416 | 0.0 | 82.55 Neigh | 0.076332 | 0.076332 | 0.076332 | 0.0 | 2.07 Comm | 0.10413 | 0.10413 | 0.10413 | 0.0 | 2.83 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.03 Other | | 0.4609 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1566289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566289 -10.713305 -10.713305 14.48458 -1.3939161 -1.3623592 46.210017 -10.713305 0 1566300 -10.714089 -10.714089 -0.55856924 -0.28576738 0.9056406 -2.2955809 -10.714089 0 1566400 -10.71428 -10.71428 0.11106035 -0.22357816 0.15308437 0.40367486 -10.71428 0 1566500 -10.714283 -10.714283 -0.0020786089 0.020905915 0.0013302312 -0.028471973 -10.714283 0 1566600 -10.714283 -10.714283 -0.00074134979 -0.00098323122 -0.00034934168 -0.00089147647 -10.714283 0 1566644 -10.714283 -10.714283 4.4330165e-07 8.0123672e-07 1.933551e-06 -1.4048827e-06 -10.714283 0 Loop time of 2.21267 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7133051379 -10.7142826671 -10.7142826671 Force two-norm initial, final = 0.12447 3.93493e-07 Force max component initial, final = 0.121547 7.34304e-08 Final line search alpha, max atom move = 0.5 3.67152e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8928 | 1.8928 | 1.8928 | 0.0 | 85.54 Neigh | 0.054907 | 0.054907 | 0.054907 | 0.0 | 2.48 Comm | 0.074853 | 0.074853 | 0.074853 | 0.0 | 3.38 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.03 Other | | 0.1893 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1566644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566644 -10.70533 -10.70533 13.500552 -2.3001196 -0.67530913 43.477085 -10.70533 0 1566700 -10.706159 -10.706159 -1.8133274 -1.4384789 -2.0493653 -1.952138 -10.706159 0 1566800 -10.70619 -10.70619 0.062354653 -0.030050728 0.082234062 0.13488062 -10.70619 0 1566900 -10.70619 -10.70619 0.0042374221 0.021497846 -0.018401095 0.0096155155 -10.70619 0 1567000 -10.70619 -10.70619 0.00027591138 0.0088408759 0.018916584 -0.026929726 -10.70619 0 1567100 -10.70619 -10.70619 7.428943e-05 0.00018333404 1.7780477e-05 2.1753772e-05 -10.70619 0 1567200 -10.70619 -10.70619 2.6569653e-06 -2.1270196e-06 1.1799665e-05 -1.7017498e-06 -10.70619 0 1567286 -10.70619 -10.70619 3.6127063e-07 1.0028363e-06 8.5321646e-07 -7.7224086e-07 -10.70619 0 Loop time of 3.92357 on 1 procs for 642 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7053303542 -10.7061900587 -10.7061900587 Force two-norm initial, final = 0.117162 4.06511e-09 Force max component initial, final = 0.114425 2.6411e-09 Final line search alpha, max atom move = 1 2.6411e-09 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4801 | 3.4801 | 3.4801 | 0.0 | 88.70 Neigh | 0.071184 | 0.071184 | 0.071184 | 0.0 | 1.81 Comm | 0.085082 | 0.085082 | 0.085082 | 0.0 | 2.17 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.03 Other | | 0.2858 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1567286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567286 -10.698348 -10.698348 11.89599 -3.2446361 -0.24593862 39.178545 -10.698348 0 1567300 -10.698936 -10.698936 -12.071417 -23.46285 -2.1654091 -10.585991 -10.698936 0 1567400 -10.699042 -10.699042 -0.02689609 0.040089811 0.036647212 -0.15742529 -10.699042 0 1567500 -10.699044 -10.699044 -0.51349043 -0.50777831 -0.24857513 -0.78411786 -10.699044 0 1567600 -10.699046 -10.699046 0.050359524 0.054068565 0.21700068 -0.11999068 -10.699046 0 1567700 -10.699047 -10.699047 0.027343173 0.11286025 -0.059909493 0.029078759 -10.699047 0 1567800 -10.699047 -10.699047 -0.043048645 -0.0028379151 -0.080893875 -0.045414144 -10.699047 0 1567900 -10.699047 -10.699047 0.00013954807 0.0034125723 -0.005426988 0.00243306 -10.699047 0 1568000 -10.699047 -10.699047 -0.005532061 -0.0012153023 0.0084800026 -0.023860883 -10.699047 0 1568100 -10.699047 -10.699047 0.00064407973 0.001078853 0.00076823584 8.5150403e-05 -10.699047 0 1568171 -10.699047 -10.699047 -1.291502e-05 3.0135773e-06 -1.3136412e-05 -2.8622226e-05 -10.699047 0 Loop time of 5.34899 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6983482987 -10.6990470279 -10.6990470279 Force two-norm initial, final = 0.105763 1.03586e-07 Force max component initial, final = 0.10317 7.53702e-08 Final line search alpha, max atom move = 0.5 3.76851e-08 Iterations, force evaluations = 885 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4363 | 4.4363 | 4.4363 | 0.0 | 82.94 Neigh | 0.093512 | 0.093512 | 0.093512 | 0.0 | 1.75 Comm | 0.19954 | 0.19954 | 0.19954 | 0.0 | 3.73 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0017707 | 0.0017707 | 0.0017707 | 0.0 | 0.03 Other | | 0.6175 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1568171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568171 -10.692411 -10.692411 10.569708 -2.9143446 0.038258325 34.585211 -10.692411 0 1568200 -10.692916 -10.692916 -0.97381019 -1.7796972 -0.45643946 -0.68529387 -10.692916 0 1568300 -10.69295 -10.69295 -0.030347501 0.014685247 -0.016875722 -0.088852027 -10.69295 0 1568400 -10.692952 -10.692952 -0.28166551 -0.13171412 -0.37056541 -0.342717 -10.692952 0 1568500 -10.692953 -10.692953 0.0044984994 -0.014475146 0.051232783 -0.023262139 -10.692953 0 1568600 -10.692953 -10.692953 0.0022871057 -0.0039971308 0.006283042 0.0045754059 -10.692953 0 1568700 -10.692953 -10.692953 -0.0018879891 0.00011113107 -0.0038393824 -0.0019357159 -10.692953 0 1568800 -10.692953 -10.692953 6.5468079e-05 -0.00073615786 0.00034146812 0.00059109398 -10.692953 0 1568841 -10.692953 -10.692953 -0.00098513996 -0.0010947155 -0.00088616933 -0.00097453507 -10.692953 0 Loop time of 4.05783 on 1 procs for 670 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6924109042 -10.6929534684 -10.6929534684 Force two-norm initial, final = 0.0933394 4.59783e-06 Force max component initial, final = 0.0911228 2.88592e-06 Final line search alpha, max atom move = 1 2.88592e-06 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.364 | 3.364 | 3.364 | 0.0 | 82.90 Neigh | 0.088557 | 0.088557 | 0.088557 | 0.0 | 2.18 Comm | 0.2246 | 0.2246 | 0.2246 | 0.0 | 5.54 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.021736 | 0.021736 | 0.021736 | 0.0 | 0.54 Other | | 0.3586 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 1568841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568841 -10.687529 -10.687529 8.5400681 -2.8830522 0.11988503 28.383371 -10.687529 0 1568900 -10.687893 -10.687893 0.71697356 1.7130344 0.74482298 -0.30693672 -10.687893 0 1569000 -10.687906 -10.687906 1.0275389 0.36075079 0.48185693 2.2400089 -10.687906 0 1569100 -10.68791 -10.68791 0.28460748 0.70257114 0.26186923 -0.11061793 -10.68791 0 1569200 -10.687912 -10.687912 -0.11277196 0.011552648 -0.14709803 -0.20277049 -10.687912 0 1569300 -10.687912 -10.687912 0.0020180816 -0.039208405 0.013309399 0.031953251 -10.687912 0 1569400 -10.687912 -10.687912 0.028890961 0.053827745 0.017346029 0.015499108 -10.687912 0 1569500 -10.687912 -10.687912 -0.0084574747 -0.0067093961 0.003226604 -0.021889632 -10.687912 0 1569600 -10.687912 -10.687912 -0.00041078449 -0.0013370941 -0.00062208228 0.00072682297 -10.687912 0 1569700 -10.687912 -10.687912 7.0517976e-05 0.00011775858 -9.4401509e-05 0.00018819685 -10.687912 0 1569800 -10.687912 -10.687912 3.2794945e-05 2.7563788e-05 2.4265746e-05 4.65553e-05 -10.687912 0 1569898 -10.687912 -10.687912 2.6199936e-09 3.9066392e-08 -1.549256e-08 -1.5713852e-08 -10.687912 0 Loop time of 6.3636 on 1 procs for 1057 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6875286581 -10.6879121625 -10.6879121625 Force two-norm initial, final = 0.0767843 7.36097e-09 Force max component initial, final = 0.0748201 1.66371e-09 Final line search alpha, max atom move = 0.5 8.31855e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5846 | 5.5846 | 5.5846 | 0.0 | 87.76 Neigh | 0.029304 | 0.029304 | 0.029304 | 0.0 | 0.46 Comm | 0.19279 | 0.19279 | 0.19279 | 0.0 | 3.03 Output | 0.02065 | 0.02065 | 0.02065 | 0.0 | 0.32 Modify | 0.022449 | 0.022449 | 0.022449 | 0.0 | 0.35 Other | | 0.5138 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 16 Dangerous builds = 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 : 1569898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569898 -10.683617 -10.683617 6.8539992 -2.5300154 0.17197499 22.920038 -10.683617 0 1569900 -10.683631 -10.683631 0.34557813 1.628391 1.593484 -2.1851406 -10.683631 0 1570000 -10.683861 -10.683861 0.53200776 -0.10051963 0.57721671 1.1193262 -10.683861 0 1570100 -10.683867 -10.683867 0.34362148 -0.10351893 0.48491486 0.64946849 -10.683867 0 1570200 -10.683869 -10.683869 0.17183243 0.064734175 0.24471127 0.20605186 -10.683869 0 1570300 -10.683869 -10.683869 0.064620642 0.14652993 0.069022122 -0.021690128 -10.683869 0 1570400 -10.683869 -10.683869 0.0029412041 0.0050624181 0.002956701 0.00080449314 -10.683869 0 1570456 -10.683869 -10.683869 0.00019836395 0.00071252706 -6.884544e-05 -4.8589764e-05 -10.683869 0 Loop time of 3.3717 on 1 procs for 558 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6836169782 -10.6838692952 -10.6838692952 Force two-norm initial, final = 0.0620729 2.55209e-06 Force max component initial, final = 0.0604442 1.87977e-06 Final line search alpha, max atom move = 1 1.87977e-06 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8319 | 2.8319 | 2.8319 | 0.0 | 83.99 Neigh | 0.04959 | 0.04959 | 0.04959 | 0.0 | 1.47 Comm | 0.057242 | 0.057242 | 0.057242 | 0.0 | 1.70 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.03 Other | | 0.4317 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570456 -10.680608 -10.680608 5.2412855 -2.0771144 0.17924427 17.621727 -10.680608 0 1570500 -10.680753 -10.680753 -0.38813899 -0.56722169 0.15094756 -0.74814283 -10.680753 0 1570600 -10.68076 -10.68076 -0.001387674 -0.01914975 0.0098659767 0.0051207516 -10.68076 0 1570700 -10.68076 -10.68076 -0.0029274498 -0.0047377924 -0.0065046323 0.0024600753 -10.68076 0 1570761 -10.68076 -10.68076 5.0222918e-06 -7.1268066e-05 0.00019712797 -0.00011079303 -10.68076 0 Loop time of 1.86004 on 1 procs for 305 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6806081722 -10.680760035 -10.680760035 Force two-norm initial, final = 0.0477732 1.32099e-06 Force max component initial, final = 0.0464874 5.20159e-07 Final line search alpha, max atom move = 1 5.20159e-07 Iterations, force evaluations = 305 609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5438 | 1.5438 | 1.5438 | 0.0 | 83.00 Neigh | 0.0065479 | 0.0065479 | 0.0065479 | 0.0 | 0.35 Comm | 0.064254 | 0.064254 | 0.064254 | 0.0 | 3.45 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.03 Other | | 0.2448 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570761 -10.678461 -10.678461 3.8868979 -1.3555086 0.15956066 12.856642 -10.678461 0 1570800 -10.67854 -10.67854 0.71833983 -0.16319954 1.2999138 1.0183052 -10.67854 0 1570900 -10.678542 -10.678542 -0.11573622 0.10864232 -0.26074038 -0.1951106 -10.678542 0 1571000 -10.678542 -10.678542 -0.02274956 0.022340121 -0.042596592 -0.047992209 -10.678542 0 1571100 -10.678542 -10.678542 0.048720581 0.039562058 0.076940878 0.029658806 -10.678542 0 1571200 -10.678542 -10.678542 0.0028913955 0.00030712657 0.0010184149 0.0073486451 -10.678542 0 1571300 -10.678542 -10.678542 0.00035536691 0.0004058786 0.00033861322 0.00032160892 -10.678542 0 1571400 -10.678542 -10.678542 7.3848501e-06 7.744125e-06 6.5808637e-06 7.8295617e-06 -10.678542 0 1571472 -10.678542 -10.678542 -2.4219453e-09 2.6364811e-08 -2.316616e-08 -1.0464487e-08 -10.678542 0 Loop time of 4.24237 on 1 procs for 711 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6784608976 -10.6785424251 -10.6785424251 Force two-norm initial, final = 0.0347938 3.54528e-10 Force max component initial, final = 0.0339259 7.94065e-11 Final line search alpha, max atom move = 0.5 3.97033e-11 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6168 | 3.6168 | 3.6168 | 0.0 | 85.25 Neigh | 0.020682 | 0.020682 | 0.020682 | 0.0 | 0.49 Comm | 0.16817 | 0.16817 | 0.16817 | 0.0 | 3.96 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.04215 | 0.04215 | 0.04215 | 0.0 | 0.99 Other | | 0.3944 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 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 : 1571472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571472 -10.677155 -10.677155 2.4711904 -0.66850693 0.17834117 7.9037371 -10.677155 0 1571500 -10.677184 -10.677184 0.11886322 0.039775776 0.31213316 0.0046807253 -10.677184 0 1571600 -10.677186 -10.677186 -0.012789787 -0.16708792 0.0030484789 0.12567007 -10.677186 0 1571700 -10.677186 -10.677186 -0.034766804 -0.10297403 0.087253099 -0.088579482 -10.677186 0 1571800 -10.677186 -10.677186 -0.025972212 0.00096364401 -0.05028212 -0.028598159 -10.677186 0 1571900 -10.677186 -10.677186 0.0091966573 0.0065168879 0.016480921 0.0045921634 -10.677186 0 1572000 -10.677186 -10.677186 0.003488285 0.007634749 0.0032051501 -0.00037504401 -10.677186 0 1572100 -10.677186 -10.677186 0.0028110785 0.00061215496 0.0064452205 0.00137586 -10.677186 0 1572200 -10.677186 -10.677186 -0.00041923146 0.00056251011 -0.0014759605 -0.00034424396 -10.677186 0 1572300 -10.677186 -10.677186 -9.2982616e-05 0.0003937751 -0.00057985692 -9.286603e-05 -10.677186 0 1572400 -10.677186 -10.677186 0.00025566432 0.00046933888 4.4234191e-05 0.0002534199 -10.677186 0 Loop time of 5.53558 on 1 procs for 928 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6771546252 -10.6771863163 -10.6771863163 Force two-norm initial, final = 0.0213622 1.41619e-06 Force max component initial, final = 0.0208605 1.23891e-06 Final line search alpha, max atom move = 1 1.23891e-06 Iterations, force evaluations = 928 1853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7812 | 4.7812 | 4.7812 | 0.0 | 86.37 Neigh | 0.024193 | 0.024193 | 0.024193 | 0.0 | 0.44 Comm | 0.1798 | 0.1798 | 0.1798 | 0.0 | 3.25 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.01 Modify | 0.0017848 | 0.0017848 | 0.0017848 | 0.0 | 0.03 Other | | 0.5483 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 Neighbor list builds = 7 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572400 -10.676654 -10.676654 0.91336751 -0.3126555 0.058421165 2.9943369 -10.676654 0 1572500 -10.676659 -10.676659 -0.067779177 -0.0095576861 -0.0953541 -0.098425745 -10.676659 0 1572600 -10.676659 -10.676659 -0.030197957 -0.06742412 0.017091105 -0.040260855 -10.676659 0 1572700 -10.676659 -10.676659 0.0068513214 0.0081073623 0.0049157229 0.0075308791 -10.676659 0 1572800 -10.676659 -10.676659 0.019936094 0.023496296 0.020981749 0.015330237 -10.676659 0 1572900 -10.676659 -10.676659 -0.0067019723 -0.012008004 -0.0089056623 0.00080774918 -10.676659 0 1573000 -10.676659 -10.676659 0.00094550755 0.0046858737 0.0029336359 -0.004782987 -10.676659 0 1573100 -10.676659 -10.676659 0.0014251892 0.0018032373 -0.0027444183 0.0052167486 -10.676659 0 1573200 -10.676659 -10.676659 -0.00090546465 0.0011052573 0.00059300663 -0.0044146579 -10.676659 0 1573300 -10.676659 -10.676659 9.422582e-05 8.5255988e-05 7.897736e-05 0.00011844411 -10.676659 0 1573334 -10.676659 -10.676659 -5.1612092e-05 7.8582063e-05 8.8231093e-05 -0.00032164943 -10.676659 0 Loop time of 5.5381 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6766540705 -10.676659435 -10.676659435 Force two-norm initial, final = 0.00813278 9.68652e-07 Force max component initial, final = 0.00790405 8.4905e-07 Final line search alpha, max atom move = 1 8.4905e-07 Iterations, force evaluations = 934 1865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.749 | 4.749 | 4.749 | 0.0 | 85.75 Neigh | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.02 Comm | 0.22479 | 0.22479 | 0.22479 | 0.0 | 4.06 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.01 Modify | 0.018152 | 0.018152 | 0.018152 | 0.0 | 0.33 Other | | 0.5448 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 Neighbor list builds = 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 : 1573334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573334 -10.676971 -10.676971 -0.53589626 0.15297838 -0.011221575 -1.7494456 -10.676971 0 1573400 -10.676973 -10.676973 -0.079347501 -0.12891372 0.10284699 -0.21197578 -10.676973 0 1573500 -10.676973 -10.676973 -0.0035890489 -0.0074437433 0.0012222904 -0.0045456939 -10.676973 0 1573576 -10.676973 -10.676973 -3.7573164e-05 -0.00011675916 7.6911624e-05 -7.2871951e-05 -10.676973 0 Loop time of 1.4361 on 1 procs for 242 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6769707934 -10.6769732398 -10.6769732398 Force two-norm initial, final = 0.00477583 5.37679e-07 Force max component initial, final = 0.00461818 3.08211e-07 Final line search alpha, max atom move = 1 3.08211e-07 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2255 | 1.2255 | 1.2255 | 0.0 | 85.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028841 | 0.028841 | 0.028841 | 0.0 | 2.01 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.03 Other | | 0.1812 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573576 -10.678093 -10.678093 -2.0318962 0.4694976 -0.13247806 -6.4327082 -10.678093 0 1573600 -10.678113 -10.678113 -0.11062302 0.084887802 -0.22961522 -0.18714164 -10.678113 0 1573700 -10.678115 -10.678115 0.015819278 -0.14750614 -0.049146064 0.24411004 -10.678115 0 1573800 -10.678115 -10.678115 -0.014025023 -0.034217467 -0.025675686 0.017818084 -10.678115 0 1573900 -10.678115 -10.678115 -0.017397526 -0.018934637 -0.016909161 -0.016348779 -10.678115 0 1574000 -10.678115 -10.678115 0.0059919919 0.015737139 0.0051428257 -0.0029039892 -10.678115 0 1574100 -10.678115 -10.678115 -0.00016913875 -0.004172307 -0.00032122606 0.0039861169 -10.678115 0 1574200 -10.678115 -10.678115 -0.00049364519 0.0003370954 -0.00039252757 -0.0014255034 -10.678115 0 1574214 -10.678115 -10.678115 -0.00096051193 -8.9603405e-05 -0.001038096 -0.0017538363 -10.678115 0 Loop time of 3.79086 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6780928096 -10.6781150956 -10.6781150956 Force two-norm initial, final = 0.017374 5.49569e-06 Force max component initial, final = 0.0169805 4.62959e-06 Final line search alpha, max atom move = 1 4.62959e-06 Iterations, force evaluations = 638 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3205 | 3.3205 | 3.3205 | 0.0 | 87.59 Neigh | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.03 Comm | 0.10446 | 0.10446 | 0.10446 | 0.0 | 2.76 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 0.03 Other | | 0.3634 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 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 : 1574214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574214 -10.680047 -10.680047 -3.4199698 0.9197659 -0.18591146 -10.993764 -10.680047 0 1574300 -10.68011 -10.68011 -0.037977949 -0.010944956 -0.20988542 0.10689653 -10.68011 0 1574400 -10.680111 -10.680111 -0.011111478 0.012898541 -0.048626139 0.0023931627 -10.680111 0 1574500 -10.680111 -10.680111 0.0025151109 0.0020389465 0.001781807 0.0037245793 -10.680111 0 1574600 -10.680111 -10.680111 -0.0001438066 -0.00017258088 -0.00025629709 -2.5418211e-06 -10.680111 0 1574616 -10.680111 -10.680111 7.560271e-06 0.00013975571 0.00020404615 -0.00032112105 -10.680111 0 Loop time of 2.42222 on 1 procs for 402 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6800468775 -10.6801108987 -10.6801108987 Force two-norm initial, final = 0.0296964 1.42297e-06 Force max component initial, final = 0.0290173 8.47566e-07 Final line search alpha, max atom move = 1 8.47566e-07 Iterations, force evaluations = 402 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9756 | 1.9756 | 1.9756 | 0.0 | 81.56 Neigh | 0.024608 | 0.024608 | 0.024608 | 0.0 | 1.02 Comm | 0.047181 | 0.047181 | 0.047181 | 0.0 | 1.95 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.037481 | 0.037481 | 0.037481 | 0.0 | 1.55 Other | | 0.3372 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 1574616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574616 -10.682857 -10.682857 -4.6832863 1.5206394 -0.14268076 -15.427818 -10.682857 0 1574700 -10.682984 -10.682984 0.052299606 -0.24937167 0.53874373 -0.13247324 -10.682984 0 1574800 -10.682984 -10.682984 0.012448774 0.046362029 -0.032215409 0.023199703 -10.682984 0 1574900 -10.682984 -10.682984 -0.0029352462 -0.0014644806 -0.0034705589 -0.0038706992 -10.682984 0 1575000 -10.682984 -10.682984 -1.6195182e-05 0.00017451899 0.00010606287 -0.00032916741 -10.682984 0 1575100 -10.682984 -10.682984 -1.1942116e-06 8.4799626e-05 7.1127826e-05 -0.00015951009 -10.682984 0 1575200 -10.682984 -10.682984 -8.6655305e-05 -4.9032742e-05 -3.4980364e-05 -0.00017595281 -10.682984 0 1575281 -10.682984 -10.682984 -1.8962815e-05 4.652459e-05 8.6996344e-05 -0.00019040938 -10.682984 0 Loop time of 3.96215 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 = -10.6828570769 -10.6829843621 -10.6829843621 Force two-norm initial, final = 0.0417187 1.12558e-06 Force max component initial, final = 0.0407131 5.02473e-07 Final line search alpha, max atom move = 1 5.02473e-07 Iterations, force evaluations = 665 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5331 | 3.5331 | 3.5331 | 0.0 | 89.17 Neigh | 0.025678 | 0.025678 | 0.025678 | 0.0 | 0.65 Comm | 0.10563 | 0.10563 | 0.10563 | 0.0 | 2.67 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.0013366 | 0.0013366 | 0.0013366 | 0.0 | 0.03 Other | | 0.2962 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575281 -10.686565 -10.686565 -5.8398407 1.9617295 -0.0091961977 -19.472055 -10.686565 0 1575300 -10.686748 -10.686748 -0.77783301 -0.30720588 -0.85536033 -1.1709328 -10.686748 0 1575400 -10.686774 -10.686774 -0.010102906 -0.3290621 0.26380308 0.034950302 -10.686774 0 1575500 -10.686775 -10.686775 0.19135224 0.34084202 0.13740468 0.095810008 -10.686775 0 1575600 -10.686775 -10.686775 0.011677108 0.044800282 -0.059346277 0.049577321 -10.686775 0 1575700 -10.686775 -10.686775 0.0080603973 0.0066564606 0.013682725 0.0038420069 -10.686775 0 1575800 -10.686775 -10.686775 3.4730955e-05 3.0712156e-05 4.2584678e-05 3.0896032e-05 -10.686775 0 1575900 -10.686775 -10.686775 4.4777497e-07 6.6092756e-07 -3.4082338e-07 1.0232207e-06 -10.686775 0 1575987 -10.686775 -10.686775 -2.0025064e-10 -1.4941162e-11 -7.5582754e-10 1.7001677e-10 -10.686775 0 Loop time of 4.21913 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6865652432 -10.6867751935 -10.6867751935 Force two-norm initial, final = 0.0526886 7.13853e-11 Force max component initial, final = 0.0513723 1.50391e-11 Final line search alpha, max atom move = 0.5 7.51954e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9632 | 3.9632 | 3.9632 | 0.0 | 93.93 Neigh | 0.050801 | 0.050801 | 0.050801 | 0.0 | 1.20 Comm | 0.066495 | 0.066495 | 0.066495 | 0.0 | 1.58 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 0.03 Other | | 0.137 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 18 Dangerous builds = 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 : 1575987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575987 -10.691216 -10.691216 -6.9849241 2.3173811 0.15770771 -23.429861 -10.691216 0 1576000 -10.691469 -10.691469 -1.0949963 0.22623855 -0.80508341 -2.7061439 -10.691469 0 1576100 -10.691533 -10.691533 0.0018711974 -0.016787548 0.034452972 -0.012051831 -10.691533 0 1576200 -10.691534 -10.691534 -0.28183683 -0.28138486 -0.36664925 -0.19747637 -10.691534 0 1576300 -10.691534 -10.691534 -0.043411077 -0.092068657 -0.053291283 0.015126709 -10.691534 0 1576400 -10.691534 -10.691534 5.1770841e-05 -0.013368921 -0.011237956 0.02476219 -10.691534 0 1576500 -10.691534 -10.691534 -0.00019529649 -0.0021361814 0.00044667178 0.0011036202 -10.691534 0 1576577 -10.691534 -10.691534 3.1496781e-05 5.3160961e-05 1.8163739e-05 2.3165644e-05 -10.691534 0 Loop time of 3.58606 on 1 procs for 590 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6912160633 -10.6915344179 -10.6915344179 Force two-norm initial, final = 0.0634103 1.94381e-07 Force max component initial, final = 0.0617937 1.40144e-07 Final line search alpha, max atom move = 1 1.40144e-07 Iterations, force evaluations = 590 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0577 | 3.0577 | 3.0577 | 0.0 | 85.27 Neigh | 0.086243 | 0.086243 | 0.086243 | 0.0 | 2.40 Comm | 0.083124 | 0.083124 | 0.083124 | 0.0 | 2.32 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.03 Other | | 0.3577 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 1576577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576577 -10.696866 -10.696866 -8.5190804 2.3940672 0.085231225 -28.03654 -10.696866 0 1576600 -10.697258 -10.697258 -2.1805462 -5.0047613 -3.4551346 1.9182574 -10.697258 0 1576700 -10.697315 -10.697315 -0.16456163 -0.23001362 -0.05755934 -0.20611194 -10.697315 0 1576800 -10.697315 -10.697315 0.010378684 0.0045587518 0.0045844056 0.021992895 -10.697315 0 1576900 -10.697315 -10.697315 0.00013062334 -0.00016325366 0.00085283624 -0.00029771255 -10.697315 0 1577000 -10.697315 -10.697315 -0.00080467376 -0.0008083772 -0.0006876395 -0.00091800459 -10.697315 0 1577100 -10.697315 -10.697315 -0.00034096604 -0.00038657079 -0.00045463092 -0.00018169639 -10.697315 0 1577200 -10.697315 -10.697315 -9.6911528e-05 -0.0001648421 -0.00014819269 2.2300205e-05 -10.697315 0 1577210 -10.697315 -10.697315 0.00016015224 0.00016422484 0.00018243891 0.00013379297 -10.697315 0 Loop time of 3.85908 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6968659534 -10.6973149294 -10.6973149294 Force two-norm initial, final = 0.0757389 7.69804e-07 Force max component initial, final = 0.0739137 4.80774e-07 Final line search alpha, max atom move = 1 4.80774e-07 Iterations, force evaluations = 633 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3347 | 3.3347 | 3.3347 | 0.0 | 86.41 Neigh | 0.092547 | 0.092547 | 0.092547 | 0.0 | 2.40 Comm | 0.14198 | 0.14198 | 0.14198 | 0.0 | 3.68 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.03 Other | | 0.2884 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 28 Dangerous builds = 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 : 1577210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577210 -10.703554 -10.703554 -9.6013297 2.8241993 0.24235945 -31.870548 -10.703554 0 1577300 -10.704127 -10.704127 -0.23886138 -0.50921344 1.4861477 -1.6935184 -10.704127 0 1577400 -10.704131 -10.704131 0.054145481 0.42297257 -0.023303054 -0.23723307 -10.704131 0 1577500 -10.704132 -10.704132 -8.1320099e-05 0.20619748 -0.035196713 -0.17124473 -10.704132 0 1577600 -10.704133 -10.704133 -0.07700471 -0.10990943 0.024155999 -0.1452607 -10.704133 0 1577700 -10.704133 -10.704133 -0.003894451 -0.0012726995 -0.0091366559 -0.0012739977 -10.704133 0 1577800 -10.704133 -10.704133 -6.8787388e-05 -6.6361411e-05 7.2048645e-05 -0.0002120494 -10.704133 0 1577900 -10.704133 -10.704133 -2.4429337e-05 -6.7495466e-07 -0.00012739012 5.4777061e-05 -10.704133 0 1577921 -10.704133 -10.704133 -5.7225813e-09 8.8825678e-06 1.0593703e-06 -9.9591058e-06 -10.704133 0 Loop time of 4.29778 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7035538774 -10.7041325965 -10.7041325965 Force two-norm initial, final = 0.0861134 4.0532e-08 Force max component initial, final = 0.0839818 2.62438e-08 Final line search alpha, max atom move = 0.5 1.31219e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.638 | 3.638 | 3.638 | 0.0 | 84.65 Neigh | 0.032463 | 0.032463 | 0.032463 | 0.0 | 0.76 Comm | 0.18131 | 0.18131 | 0.18131 | 0.0 | 4.22 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.021846 | 0.021846 | 0.021846 | 0.0 | 0.51 Other | | 0.424 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 23 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577921 -10.711206 -10.711206 -11.31295 1.8333144 0.24591939 -36.018082 -10.711206 0 1578000 -10.711922 -10.711922 -0.23861739 0.84929491 -0.81055581 -0.75459126 -10.711922 0 1578100 -10.711938 -10.711938 -0.18153498 0.54792617 -1.5673075 0.47477636 -10.711938 0 1578200 -10.71194 -10.71194 -0.026173035 -0.06650748 -0.040330264 0.028318639 -10.71194 0 1578300 -10.711941 -10.711941 -0.001904929 -0.17797202 0.17479143 -0.0025341968 -10.711941 0 1578400 -10.711941 -10.711941 0.0024099341 0.013671364 0.0062506886 -0.01269225 -10.711941 0 1578500 -10.711941 -10.711941 -2.5022583e-05 0.00014712108 -0.0002564951 3.4306276e-05 -10.711941 0 1578600 -10.711941 -10.711941 -5.4549273e-06 -7.0477067e-05 5.7113025e-05 -3.0007403e-06 -10.711941 0 1578632 -10.711941 -10.711941 -1.5871047e-07 2.1832866e-05 -1.3203722e-05 -9.1052749e-06 -10.711941 0 Loop time of 4.3126 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7112063922 -10.71194088 -10.71194088 Force two-norm initial, final = 0.0970117 8.06287e-08 Force max component initial, final = 0.0948631 5.74639e-08 Final line search alpha, max atom move = 0.5 2.8732e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1385 | 3.1385 | 3.1385 | 0.0 | 72.77 Neigh | 0.10235 | 0.10235 | 0.10235 | 0.0 | 2.37 Comm | 0.27553 | 0.27553 | 0.27553 | 0.0 | 6.39 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0013945 | 0.0013945 | 0.0013945 | 0.0 | 0.03 Other | | 0.7946 | | | 18.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 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 : 1578632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578632 -10.719733 -10.719733 -12.168401 1.2125886 0.72208801 -38.43988 -10.719733 0 1578700 -10.720567 -10.720567 -1.1265958 -0.12745801 -2.6827062 -0.56962324 -10.720567 0 1578800 -10.720579 -10.720579 0.16473809 0.43269575 -0.065670677 0.12718919 -10.720579 0 1578900 -10.72058 -10.72058 0.041287105 0.058430112 -0.0027320029 0.068163205 -10.72058 0 1579000 -10.72058 -10.72058 0.01817005 0.00048978421 0.061070814 -0.0070504476 -10.72058 0 1579100 -10.72058 -10.72058 0.0051273973 0.024516915 -0.0036472857 -0.0054874379 -10.72058 0 1579200 -10.72058 -10.72058 0.0015908239 0.00049606509 0.0036917308 0.00058467584 -10.72058 0 1579300 -10.72058 -10.72058 0.000455114 0.00079762449 0.00026711163 0.00030060587 -10.72058 0 1579400 -10.72058 -10.72058 0.0002796891 0.00042451768 0.00041366576 8.8385938e-07 -10.72058 0 1579500 -10.72058 -10.72058 9.2242733e-06 2.3696031e-06 9.423729e-07 2.4360844e-05 -10.72058 0 1579600 -10.72058 -10.72058 -4.1057572e-07 -7.1082203e-07 -7.8843355e-07 2.6752842e-07 -10.72058 0 1579687 -10.72058 -10.72058 2.2838789e-08 3.4302938e-08 3.7135423e-08 -2.9219944e-09 -10.72058 0 Loop time of 6.36632 on 1 procs for 1055 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7197325867 -10.7205799468 -10.7205799468 Force two-norm initial, final = 0.103476 3.10776e-10 Force max component initial, final = 0.101184 9.77e-11 Final line search alpha, max atom move = 0.5 4.885e-11 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9077 | 4.9077 | 4.9077 | 0.0 | 77.09 Neigh | 0.058638 | 0.058638 | 0.058638 | 0.0 | 0.92 Comm | 0.37339 | 0.37339 | 0.37339 | 0.0 | 5.87 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.00 Modify | 0.055119 | 0.055119 | 0.055119 | 0.0 | 0.87 Other | | 0.9712 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 34 Dangerous builds = 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 : 1579687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579687 -10.72882 -10.72882 -12.370154 0.25101731 1.6216623 -38.983142 -10.72882 0 1579700 -10.729533 -10.729533 -1.0564627 -0.96085586 -0.9492757 -1.2592564 -10.729533 0 1579800 -10.729703 -10.729703 1.2228867 0.55586737 -0.022335586 3.1351284 -10.729703 0 1579900 -10.72971 -10.72971 0.011922283 -0.074256444 0.091263263 0.01876003 -10.72971 0 1580000 -10.72971 -10.72971 -0.002755439 0.075470926 -0.0033177973 -0.080419446 -10.72971 0 1580100 -10.72971 -10.72971 0.0026942929 0.03055052 -0.082693234 0.060225593 -10.72971 0 1580200 -10.729711 -10.729711 -0.017288131 -0.02086971 -0.025960628 -0.005034056 -10.729711 0 1580300 -10.729711 -10.729711 -0.0019823245 -0.0055895583 -0.0059855189 0.0056281036 -10.729711 0 1580400 -10.729711 -10.729711 -0.00021548906 0.00016006309 -0.00062924821 -0.00017728207 -10.729711 0 1580458 -10.729711 -10.729711 -5.149637e-05 -2.7029416e-05 -7.1909368e-05 -5.5550326e-05 -10.729711 0 Loop time of 4.69708 on 1 procs for 771 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7288202423 -10.7297105082 -10.7297105082 Force two-norm initial, final = 0.105006 2.91654e-07 Force max component initial, final = 0.102554 1.89075e-07 Final line search alpha, max atom move = 1 1.89075e-07 Iterations, force evaluations = 771 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9717 | 3.9717 | 3.9717 | 0.0 | 84.56 Neigh | 0.097046 | 0.097046 | 0.097046 | 0.0 | 2.07 Comm | 0.225 | 0.225 | 0.225 | 0.0 | 4.79 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0015173 | 0.0015173 | 0.0015173 | 0.0 | 0.03 Other | | 0.4015 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580458 -10.737954 -10.737954 -11.906509 -1.1035002 3.0204778 -37.636505 -10.737954 0 1580500 -10.738752 -10.738752 0.83434885 0.60057081 0.16215596 1.7403198 -10.738752 0 1580600 -10.738772 -10.738772 -0.9069492 -1.4565946 -0.13147417 -1.1327788 -10.738772 0 1580700 -10.738779 -10.738779 0.43527328 0.15387107 0.79972676 0.35222202 -10.738779 0 1580800 -10.738794 -10.738794 -0.053669042 -0.053456866 -0.046657189 -0.060893069 -10.738794 0 1580900 -10.738794 -10.738794 0.0010019157 0.00041014323 0.0022454261 0.00035017769 -10.738794 0 1581000 -10.738794 -10.738794 0.0016204499 0.002007897 -0.0012541371 0.0041075897 -10.738794 0 1581034 -10.738794 -10.738794 -7.7451741e-05 -0.00015260613 -6.3775337e-05 -1.5973752e-05 -10.738794 0 Loop time of 3.51671 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7379542951 -10.7387942574 -10.7387942574 Force two-norm initial, final = 0.101667 5.34286e-07 Force max component initial, final = 0.0989552 4.00978e-07 Final line search alpha, max atom move = 1 4.00978e-07 Iterations, force evaluations = 576 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7807 | 2.7807 | 2.7807 | 0.0 | 79.07 Neigh | 0.11719 | 0.11719 | 0.11719 | 0.0 | 3.33 Comm | 0.19706 | 0.19706 | 0.19706 | 0.0 | 5.60 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.03 Other | | 0.4204 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581034 -10.746402 -10.746402 -10.859908 -3.2477137 4.3276545 -33.659664 -10.746402 0 1581100 -10.747014 -10.747014 -2.5063445 -3.9909017 -3.1518133 -0.37631852 -10.747014 0 1581200 -10.747054 -10.747054 -0.70955509 0.40607915 -0.99115896 -1.5435855 -10.747054 0 1581300 -10.747069 -10.747069 0.61141069 0.71335191 0.095984465 1.0248957 -10.747069 0 1581400 -10.747075 -10.747075 -0.20692504 -0.61886447 0.78184182 -0.78375246 -10.747075 0 1581500 -10.747076 -10.747076 0.021275508 -0.0027198716 0.004565443 0.061980953 -10.747076 0 1581600 -10.747076 -10.747076 0.017191099 0.013763712 0.0079346128 0.029874972 -10.747076 0 1581700 -10.747076 -10.747076 0.0072324623 0.0086385222 0.005133472 0.0079253926 -10.747076 0 1581800 -10.747076 -10.747076 -0.0037312823 -0.0011793491 -0.007747408 -0.0022670899 -10.747076 0 1581887 -10.747076 -10.747076 -0.00078824752 -0.0010453259 0.00033951784 -0.0016589345 -10.747076 0 Loop time of 5.18159 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 = -10.7464019283 -10.747076481 -10.747076481 Force two-norm initial, final = 0.0917449 5.50819e-06 Force max component initial, final = 0.0884531 4.36007e-06 Final line search alpha, max atom move = 1 4.36007e-06 Iterations, force evaluations = 853 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0745 | 4.0745 | 4.0745 | 0.0 | 78.63 Neigh | 0.083091 | 0.083091 | 0.083091 | 0.0 | 1.60 Comm | 0.20732 | 0.20732 | 0.20732 | 0.0 | 4.00 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Modify | 0.001653 | 0.001653 | 0.001653 | 0.0 | 0.03 Other | | 0.8147 | | | 15.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1581887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581887 -10.753257 -10.753257 -8.7729145 -5.6804954 5.9795371 -26.617785 -10.753257 0 1581900 -10.753599 -10.753599 -0.36362726 -0.88771446 0.53259132 -0.73575864 -10.753599 0 1582000 -10.753678 -10.753678 0.16744373 0.14651617 0.21305896 0.14275607 -10.753678 0 1582100 -10.75368 -10.75368 0.2638307 0.20882933 0.44059247 0.14207031 -10.75368 0 1582200 -10.753681 -10.753681 0.093388729 0.027166148 0.13621192 0.11678812 -10.753681 0 1582300 -10.753681 -10.753681 0.0058740673 0.0006315417 0.016763393 0.00022726769 -10.753681 0 1582400 -10.753681 -10.753681 0.014644624 -0.0016138257 0.014960098 0.0305876 -10.753681 0 1582500 -10.753681 -10.753681 6.5675897e-06 -0.00010565169 4.4278732e-05 8.107573e-05 -10.753681 0 1582583 -10.753681 -10.753681 -5.1490896e-06 1.3890915e-06 -2.7433103e-06 -1.409305e-05 -10.753681 0 Loop time of 4.22444 on 1 procs for 696 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7532569411 -10.7536808361 -10.7536808361 Force two-norm initial, final = 0.0749069 4.59506e-08 Force max component initial, final = 0.0699172 3.7023e-08 Final line search alpha, max atom move = 1 3.7023e-08 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8346 | 3.8346 | 3.8346 | 0.0 | 90.77 Neigh | 0.051084 | 0.051084 | 0.051084 | 0.0 | 1.21 Comm | 0.066317 | 0.066317 | 0.066317 | 0.0 | 1.57 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.03 Other | | 0.2709 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 1582583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582583 -10.75771 -10.75771 -5.4691664 -7.7802897 7.9928902 -16.6201 -10.75771 0 1582600 -10.757859 -10.757859 -0.23129619 -0.50545241 -0.033080802 -0.15535536 -10.757859 0 1582700 -10.757884 -10.757884 -0.27971229 -0.45237403 -0.19008107 -0.19668176 -10.757884 0 1582800 -10.757884 -10.757884 -0.0076896858 -0.040916511 0.00025047241 0.017596981 -10.757884 0 1582900 -10.757884 -10.757884 -0.0046117417 0.0069164743 0.0083171235 -0.029068823 -10.757884 0 1583000 -10.757884 -10.757884 0.017798605 0.014867308 0.024568946 0.013959563 -10.757884 0 1583100 -10.757884 -10.757884 0.0013229445 0.00059376465 0.0044157528 -0.001040684 -10.757884 0 1583200 -10.757884 -10.757884 -0.00028327347 0.00048682855 -0.00071464199 -0.00062200697 -10.757884 0 1583224 -10.757884 -10.757884 -0.00018743834 6.8708998e-05 -0.00070583343 7.4809423e-05 -10.757884 0 Loop time of 3.7945 on 1 procs for 641 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7577097613 -10.7578843189 -10.7578843189 Force two-norm initial, final = 0.0535657 2.11e-06 Force max component initial, final = 0.0436417 1.85265e-06 Final line search alpha, max atom move = 1 1.85265e-06 Iterations, force evaluations = 641 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8984 | 2.8984 | 2.8984 | 0.0 | 76.38 Neigh | 0.0052543 | 0.0052543 | 0.0052543 | 0.0 | 0.14 Comm | 0.19808 | 0.19808 | 0.19808 | 0.0 | 5.22 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.03 Other | | 0.6914 | | | 18.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1583224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583224 -10.759371 -10.759371 -1.7043013 -9.5013465 9.8743366 -5.485894 -10.759371 0 1583300 -10.759399 -10.759399 -0.17407331 -0.48111851 -0.10033246 0.059231031 -10.759399 0 1583400 -10.7594 -10.7594 0.012381511 0.044766077 0.077541369 -0.085162914 -10.7594 0 1583500 -10.7594 -10.7594 0.099939094 0.082590216 0.10585866 0.11136841 -10.7594 0 1583600 -10.7594 -10.7594 -0.0022740932 -0.0087009663 0.0085888041 -0.0067101174 -10.7594 0 1583700 -10.7594 -10.7594 0.0001956271 0.00049935669 -0.00048348203 0.00057100664 -10.7594 0 1583800 -10.7594 -10.7594 -0.00015562481 -0.00028392652 -8.6663977e-05 -9.628393e-05 -10.7594 0 1583900 -10.7594 -10.7594 -8.0293438e-07 8.9103948e-06 -5.2212347e-06 -6.0979632e-06 -10.7594 0 1583945 -10.7594 -10.7594 -2.6653956e-09 1.9101386e-07 -2.7208634e-07 7.3076286e-08 -10.7594 0 Loop time of 4.25685 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7593705348 -10.7594003475 -10.7594003475 Force two-norm initial, final = 0.0389614 1.2859e-09 Force max component initial, final = 0.0259232 7.14085e-10 Final line search alpha, max atom move = 0.5 3.57043e-10 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8237 | 3.8237 | 3.8237 | 0.0 | 89.82 Neigh | 0.0021231 | 0.0021231 | 0.0021231 | 0.0 | 0.05 Comm | 0.062183 | 0.062183 | 0.062183 | 0.0 | 1.46 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0014307 | 0.0014307 | 0.0014307 | 0.0 | 0.03 Other | | 0.3672 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1583945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583945 -10.758484 -10.758484 1.4349362 -10.256526 10.682291 3.8790436 -10.758484 0 1584000 -10.758503 -10.758503 0.10276658 0.17984603 0.029476876 0.098976833 -10.758503 0 1584100 -10.758503 -10.758503 -0.048620956 -0.10175957 -0.074971856 0.030868556 -10.758503 0 1584200 -10.758503 -10.758503 0.0086323158 0.054399091 0.0062518902 -0.034754034 -10.758503 0 1584300 -10.758503 -10.758503 0.0001598407 0.00018290925 0.00016894703 0.00012766583 -10.758503 0 1584400 -10.758503 -10.758503 0.0010489958 0.0013157818 0.0013330041 0.00049820147 -10.758503 0 1584430 -10.758503 -10.758503 -1.5491855e-06 -7.58148e-05 -1.6619393e-05 8.7786637e-05 -10.758503 0 Loop time of 2.87893 on 1 procs for 485 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7584841378 -10.7585032345 -10.7585032345 Force two-norm initial, final = 0.0402868 3.47112e-07 Force max component initial, final = 0.0280427 2.3045e-07 Final line search alpha, max atom move = 1 2.3045e-07 Iterations, force evaluations = 485 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5335 | 2.5335 | 2.5335 | 0.0 | 88.00 Neigh | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.04 Comm | 0.098663 | 0.098663 | 0.098663 | 0.0 | 3.43 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.03 Other | | 0.2446 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1584430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584430 -10.760564 -10.760564 -2.6707231 -0.38844749 0.78985048 -8.4135724 -10.760564 0 1584500 -10.760603 -10.760603 0.087664567 -0.03670305 0.14518227 0.15451448 -10.760603 0 1584600 -10.760605 -10.760605 0.053628071 -0.016764603 0.054194497 0.12345432 -10.760605 0 1584700 -10.760605 -10.760605 0.059229986 0.10285897 -0.055525746 0.13035673 -10.760605 0 1584800 -10.760605 -10.760605 -0.019714707 -0.00041928533 -0.042130104 -0.016594733 -10.760605 0 1584900 -10.760605 -10.760605 -0.0098080798 0.00081337918 -0.023697855 -0.0065397639 -10.760605 0 1585000 -10.760605 -10.760605 -0.0074307482 0.00054077185 -0.017491925 -0.0053410918 -10.760605 0 1585100 -10.760605 -10.760605 -0.0058578026 7.0651165e-05 -0.012316585 -0.0053274737 -10.760605 0 1585200 -10.760605 -10.760605 0.00025481605 0.00098520764 0.00027356402 -0.00049432351 -10.760605 0 1585300 -10.760605 -10.760605 0.00021273646 0.00052122334 -0.00032381742 0.00044080347 -10.760605 0 1585379 -10.760605 -10.760605 -1.304418e-05 -2.5855249e-05 -3.2382052e-05 1.910476e-05 -10.760605 0 Loop time of 5.61635 on 1 procs for 949 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7605640158 -10.7606050376 -10.7606050376 Force two-norm initial, final = 0.0227888 1.26831e-07 Force max component initial, final = 0.022088 8.50003e-08 Final line search alpha, max atom move = 1 8.50003e-08 Iterations, force evaluations = 949 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.876 | 4.876 | 4.876 | 0.0 | 86.82 Neigh | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.02 Comm | 0.22951 | 0.22951 | 0.22951 | 0.0 | 4.09 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0018659 | 0.0018659 | 0.0018659 | 0.0 | 0.03 Other | | 0.5076 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1585379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585379 -10.758245 -10.758245 2.7797805 -11.902138 11.013877 9.2276026 -10.758245 0 1585400 -10.758298 -10.758298 -0.39921011 -0.35683886 -0.62624464 -0.21454683 -10.758298 0 1585500 -10.758301 -10.758301 0.11877461 0.083119129 0.29755363 -0.024348938 -10.758301 0 1585600 -10.758302 -10.758302 0.055120941 0.010674169 0.14004541 0.014643243 -10.758302 0 1585700 -10.758302 -10.758302 0.029200454 0.026785696 0.048363323 0.012452343 -10.758302 0 1585800 -10.758302 -10.758302 -0.017514632 -0.0040728855 -0.029213365 -0.019257644 -10.758302 0 1585900 -10.758302 -10.758302 0.0082158522 -0.0026914796 0.00099185782 0.026347179 -10.758302 0 1586000 -10.758302 -10.758302 -0.00047440416 -0.0026346475 0.0022757943 -0.0010643593 -10.758302 0 1586091 -10.758302 -10.758302 -8.9758638e-06 -8.3856053e-06 -9.4529126e-06 -9.0890734e-06 -10.758302 0 Loop time of 4.28453 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.758244512 -10.7583022658 -10.7583022658 Force two-norm initial, final = 0.049328 2.3351e-07 Force max component initial, final = 0.0312436 5.44554e-08 Final line search alpha, max atom move = 0.5 2.72277e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6242 | 3.6242 | 3.6242 | 0.0 | 84.59 Neigh | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.03 Comm | 0.1192 | 0.1192 | 0.1192 | 0.0 | 2.78 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.0014415 | 0.0014415 | 0.0014415 | 0.0 | 0.03 Other | | 0.5384 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1586091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586091 -10.754841 -10.754841 4.369786 -10.89882 10.370458 13.637719 -10.754841 0 1586100 -10.754931 -10.754931 5.2792342 4.0422571 2.9225146 8.8729309 -10.754931 0 1586200 -10.754953 -10.754953 -0.044734234 -0.082870903 -0.043501658 -0.0078301411 -10.754953 0 1586300 -10.754953 -10.754953 -0.019750244 -0.006662133 -0.04790381 -0.0046847882 -10.754953 0 1586400 -10.754953 -10.754953 -1.8786804e-05 -5.4574617e-05 -1.3065116e-05 1.1279321e-05 -10.754953 0 1586446 -10.754953 -10.754953 -7.8530641e-08 -4.2934653e-07 -2.6537955e-06 2.8475501e-06 -10.754953 0 Loop time of 2.1505 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7548410382 -10.7549528265 -10.7549528265 Force two-norm initial, final = 0.0540021 1.56094e-07 Force max component initial, final = 0.0358029 3.423e-08 Final line search alpha, max atom move = 0.5 1.7115e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8611 | 1.8611 | 1.8611 | 0.0 | 86.54 Neigh | 0.0042892 | 0.0042892 | 0.0042892 | 0.0 | 0.20 Comm | 0.074272 | 0.074272 | 0.074272 | 0.0 | 3.45 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.03 Other | | 0.21 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 1586446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586446 -10.751135 -10.751135 5.2476301 -9.0610799 9.1616317 15.642338 -10.751135 0 1586500 -10.751266 -10.751266 -0.14485251 -0.2006037 -0.03355182 -0.20040202 -10.751266 0 1586600 -10.75127 -10.75127 -0.13052197 0.019479226 -0.13678743 -0.27425769 -10.75127 0 1586700 -10.751272 -10.751272 -0.037850578 0.0087221162 -0.082927522 -0.039346329 -10.751272 0 1586800 -10.751272 -10.751272 -0.022789923 -0.015120733 -0.031073513 -0.022175522 -10.751272 0 1586900 -10.751272 -10.751272 0.0015635617 0.0011552605 0.0031712471 0.00036417757 -10.751272 0 1587000 -10.751272 -10.751272 -5.0270195e-05 -5.2531055e-05 -6.0822801e-05 -3.7456728e-05 -10.751272 0 1587100 -10.751272 -10.751272 5.2348932e-06 9.113336e-06 -4.4470114e-06 1.1038355e-05 -10.751272 0 1587200 -10.751272 -10.751272 2.6450551e-07 2.1629529e-07 2.2663472e-07 3.505865e-07 -10.751272 0 1587231 -10.751272 -10.751272 1.0078075e-07 4.5570422e-07 -6.882319e-08 -8.4538773e-08 -10.751272 0 Loop time of 4.69477 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.751135028 -10.7512722663 -10.7512722663 Force two-norm initial, final = 0.0540801 1.29577e-09 Force max component initial, final = 0.0410715 1.19698e-09 Final line search alpha, max atom move = 1 1.19698e-09 Iterations, force evaluations = 785 1567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9953 | 3.9953 | 3.9953 | 0.0 | 85.10 Neigh | 0.042089 | 0.042089 | 0.042089 | 0.0 | 0.90 Comm | 0.19959 | 0.19959 | 0.19959 | 0.0 | 4.25 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0015137 | 0.0015137 | 0.0015137 | 0.0 | 0.03 Other | | 0.456 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587231 -10.747683 -10.747683 5.1930585 -7.1570867 7.5603192 15.175943 -10.747683 0 1587300 -10.747805 -10.747805 -0.035891143 -0.036671101 0.18164768 -0.25265001 -10.747805 0 1587400 -10.747807 -10.747807 -0.062860978 -0.24069134 -0.14656889 0.19867729 -10.747807 0 1587500 -10.747808 -10.747808 -0.022069529 -0.072887464 -0.016217689 0.022896566 -10.747808 0 1587600 -10.747808 -10.747808 -0.059146737 -0.011602752 -0.085238727 -0.080598733 -10.747808 0 1587700 -10.747808 -10.747808 0.00078944408 0.0065210195 0.00016742947 -0.0043201167 -10.747808 0 1587800 -10.747808 -10.747808 0.00016947143 0.00020457277 0.00013991347 0.00016392805 -10.747808 0 1587825 -10.747808 -10.747808 -5.1692815e-06 -7.8150262e-06 3.3098972e-05 -4.079179e-05 -10.747808 0 Loop time of 3.58684 on 1 procs for 594 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7476834977 -10.7478080706 -10.7478080706 Force two-norm initial, final = 0.0491926 1.42054e-07 Force max component initial, final = 0.0398539 1.07118e-07 Final line search alpha, max atom move = 1 1.07118e-07 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9312 | 2.9312 | 2.9312 | 0.0 | 81.72 Neigh | 0.029018 | 0.029018 | 0.029018 | 0.0 | 0.81 Comm | 0.15633 | 0.15633 | 0.15633 | 0.0 | 4.36 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.017447 | 0.017447 | 0.017447 | 0.0 | 0.49 Other | | 0.4526 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1587825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587825 -10.744844 -10.744844 4.3439407 -5.3696761 5.7417138 12.659784 -10.744844 0 1587900 -10.744927 -10.744927 -0.12743276 -0.10757083 -0.039336313 -0.23539113 -10.744927 0 1588000 -10.744929 -10.744929 -0.056535952 0.016333039 -0.10263194 -0.083308958 -10.744929 0 1588100 -10.74493 -10.74493 0.043799487 0.2622611 0.03305139 -0.16391403 -10.74493 0 1588200 -10.74493 -10.74493 -0.074866393 -0.06432689 -0.10312339 -0.057148901 -10.74493 0 1588300 -10.74493 -10.74493 -0.0017337444 -0.0043053627 0.0062563276 -0.0071521982 -10.74493 0 1588400 -10.74493 -10.74493 0.0043127048 0.0081426937 0.00250772 0.0022877007 -10.74493 0 1588500 -10.74493 -10.74493 0.00059498797 0.0005422401 0.00041623879 0.00082648503 -10.74493 0 1588600 -10.74493 -10.74493 6.8830034e-05 1.529988e-05 0.00010473658 8.6453637e-05 -10.74493 0 1588615 -10.74493 -10.74493 -0.00021923938 0.00013466716 -0.00050002264 -0.00029236266 -10.74493 0 Loop time of 4.76628 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7448436767 -10.7449303172 -10.7449303172 Force two-norm initial, final = 0.0398779 1.56379e-06 Force max component initial, final = 0.0332521 1.31348e-06 Final line search alpha, max atom move = 1 1.31348e-06 Iterations, force evaluations = 790 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9741 | 3.9741 | 3.9741 | 0.0 | 83.38 Neigh | 0.047467 | 0.047467 | 0.047467 | 0.0 | 1.00 Comm | 0.15094 | 0.15094 | 0.15094 | 0.0 | 3.17 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0015371 | 0.0015371 | 0.0015371 | 0.0 | 0.03 Other | | 0.592 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 1588615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588615 -10.742828 -10.742828 3.114466 -3.5896839 3.8732792 9.0598028 -10.742828 0 1588700 -10.742871 -10.742871 0.50821179 0.82875396 0.038589865 0.65729155 -10.742871 0 1588800 -10.742872 -10.742872 0.18094158 0.024676403 0.2782945 0.23985383 -10.742872 0 1588900 -10.742873 -10.742873 -0.030839142 -0.031629839 0.0053446283 -0.066232214 -10.742873 0 1589000 -10.742873 -10.742873 0.020423612 -0.03164446 -0.002950468 0.095865765 -10.742873 0 1589100 -10.742873 -10.742873 0.0018477459 0.001502839 0.00019269393 0.0038477047 -10.742873 0 1589200 -10.742873 -10.742873 9.1993308e-05 0.00010180697 0.00019969032 -2.5517366e-05 -10.742873 0 1589231 -10.742873 -10.742873 4.1731468e-05 2.5089513e-05 -3.1618748e-05 0.00013172364 -10.742873 0 Loop time of 3.7259 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7428277996 -10.7428728103 -10.7428728103 Force two-norm initial, final = 0.0280865 3.8146e-07 Force max component initial, final = 0.0238001 3.46028e-07 Final line search alpha, max atom move = 1 3.46028e-07 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2891 | 3.2891 | 3.2891 | 0.0 | 88.28 Neigh | 0.02364 | 0.02364 | 0.02364 | 0.0 | 0.63 Comm | 0.07533 | 0.07533 | 0.07533 | 0.0 | 2.02 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.00 Modify | 0.001236 | 0.001236 | 0.001236 | 0.0 | 0.03 Other | | 0.3364 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1589231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589231 -10.741757 -10.741757 1.8724624 -1.6069181 2.020642 5.2036634 -10.741757 0 1589300 -10.741771 -10.741771 0.044077855 0.11910792 0.081517306 -0.068391656 -10.741771 0 1589400 -10.741771 -10.741771 0.023769916 0.021966092 -0.012434745 0.061778401 -10.741771 0 1589500 -10.741771 -10.741771 0.0019213465 0.0021436839 0.0046475472 -0.0010271917 -10.741771 0 1589583 -10.741771 -10.741771 -0.00031565384 -0.00053954958 0.00052450093 -0.00093191286 -10.741771 0 Loop time of 2.12063 on 1 procs for 352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7417568346 -10.7417713442 -10.7417713442 Force two-norm initial, final = 0.0155648 3.32754e-06 Force max component initial, final = 0.0136716 2.44838e-06 Final line search alpha, max atom move = 1 2.44838e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7977 | 1.7977 | 1.7977 | 0.0 | 84.77 Neigh | 0.022589 | 0.022589 | 0.022589 | 0.0 | 1.07 Comm | 0.032923 | 0.032923 | 0.032923 | 0.0 | 1.55 Output | 0.020504 | 0.020504 | 0.020504 | 0.0 | 0.97 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.03 Other | | 0.2462 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1589583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589583 -10.741692 -10.741692 0.33028092 0.048829959 0.20549352 0.73651929 -10.741692 0 1589600 -10.741693 -10.741693 0.0037018759 0.012640944 -0.01121215 0.0096768334 -10.741693 0 1589700 -10.741693 -10.741693 0.10204631 0.10649044 0.25353436 -0.053885879 -10.741693 0 1589800 -10.741693 -10.741693 0.0064178019 0.0046844371 0.0072494609 0.0073195077 -10.741693 0 1589900 -10.741693 -10.741693 -3.7406483e-05 -6.5706883e-05 -0.00043370899 0.00038719643 -10.741693 0 1590000 -10.741693 -10.741693 -6.6384232e-05 -7.7184698e-05 -3.9655374e-05 -8.2312624e-05 -10.741693 0 1590100 -10.741693 -10.741693 8.2120001e-07 2.093529e-06 -2.2322089e-07 5.9329189e-07 -10.741693 0 1590146 -10.741693 -10.741693 5.1645523e-07 1.8568946e-06 -1.4166014e-06 1.1090725e-06 -10.741693 0 Loop time of 3.35802 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 = -10.7416920922 -10.7416934685 -10.7416934685 Force two-norm initial, final = 0.00219538 7.47567e-09 Force max component initial, final = 0.00193519 4.87899e-09 Final line search alpha, max atom move = 1 4.87899e-09 Iterations, force evaluations = 563 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9217 | 2.9217 | 2.9217 | 0.0 | 87.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15429 | 0.15429 | 0.15429 | 0.0 | 4.59 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.03 Other | | 0.2808 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1590146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590146 -10.742633 -10.742633 -1.3942118 1.4100882 -1.5705428 -4.0221808 -10.742633 0 1590200 -10.742641 -10.742641 -0.18969345 -0.43925541 -0.25909252 0.12926757 -10.742641 0 1590300 -10.742642 -10.742642 0.061470384 0.076291916 0.14307967 -0.034960434 -10.742642 0 1590400 -10.742642 -10.742642 0.0015310264 0.00068048555 0.00044733688 0.0034652567 -10.742642 0 1590500 -10.742642 -10.742642 -5.7991304e-07 -1.4523259e-06 2.0880243e-06 -2.3754375e-06 -10.742642 0 1590600 -10.742642 -10.742642 -8.312514e-05 -4.5372903e-05 -0.00012479602 -7.9206496e-05 -10.742642 0 1590700 -10.742642 -10.742642 4.3506005e-05 3.4050303e-05 3.2104883e-05 6.4362829e-05 -10.742642 0 1590800 -10.742642 -10.742642 -1.1672126e-05 -2.3429403e-05 1.4599594e-06 -1.3046934e-05 -10.742642 0 1590826 -10.742642 -10.742642 -4.2994754e-06 -4.1055605e-06 -4.4732381e-06 -4.3196275e-06 -10.742642 0 Loop time of 4.02789 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7426326226 -10.7426419344 -10.7426419344 Force two-norm initial, final = 0.0121744 2.07457e-08 Force max component initial, final = 0.0105683 1.1753e-08 Final line search alpha, max atom move = 1 1.1753e-08 Iterations, force evaluations = 680 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5043 | 3.5043 | 3.5043 | 0.0 | 87.00 Neigh | 0.022497 | 0.022497 | 0.022497 | 0.0 | 0.56 Comm | 0.16644 | 0.16644 | 0.16644 | 0.0 | 4.13 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.017573 | 0.017573 | 0.017573 | 0.0 | 0.44 Other | | 0.3169 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1590826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590826 -10.744522 -10.744522 -2.7909963 3.0314889 -3.3131764 -8.0913015 -10.744522 0 1590900 -10.744558 -10.744558 -0.09542538 -0.057640865 -0.12610301 -0.10253227 -10.744558 0 1591000 -10.744558 -10.744558 0.02298179 0.025924554 -0.0069716421 0.049992458 -10.744558 0 1591100 -10.744558 -10.744558 -0.011410963 -0.022943549 -0.010425491 -0.0008638495 -10.744558 0 1591200 -10.744558 -10.744558 0.00020891938 -0.00032964779 0.0013772675 -0.00042086155 -10.744558 0 1591300 -10.744558 -10.744558 6.5888202e-05 -0.00019840818 0.00036853671 2.7536072e-05 -10.744558 0 1591400 -10.744558 -10.744558 1.9626521e-05 -1.6036812e-05 4.301575e-05 3.1900624e-05 -10.744558 0 1591475 -10.744558 -10.744558 -1.9777087e-06 -1.6919542e-06 -4.1386399e-06 -1.025318e-07 -10.744558 0 Loop time of 3.89523 on 1 procs for 649 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7445216809 -10.7445581319 -10.7445581319 Force two-norm initial, final = 0.0247744 1.21508e-08 Force max component initial, final = 0.0212588 1.08729e-08 Final line search alpha, max atom move = 1 1.08729e-08 Iterations, force evaluations = 649 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2438 | 3.2438 | 3.2438 | 0.0 | 83.28 Neigh | 0.042092 | 0.042092 | 0.042092 | 0.0 | 1.08 Comm | 0.15813 | 0.15813 | 0.15813 | 0.0 | 4.06 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.03 Other | | 0.4497 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1591475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591475 -10.747257 -10.747257 -3.9844221 4.6509853 -5.0231655 -11.581086 -10.747257 0 1591500 -10.747324 -10.747324 0.11230103 -0.10830199 -0.13757719 0.58278227 -10.747324 0 1591600 -10.747329 -10.747329 0.12475445 0.51430924 0.23848383 -0.37852972 -10.747329 0 1591700 -10.747332 -10.747332 -0.10493956 -0.18615212 0.52900209 -0.65766865 -10.747332 0 1591800 -10.747333 -10.747333 -0.011831546 -0.017974715 -0.0047811025 -0.012738821 -10.747333 0 1591900 -10.747333 -10.747333 -0.0057319351 -0.0047216728 -0.0064447434 -0.006029389 -10.747333 0 1592000 -10.747333 -10.747333 0.00022411862 -0.0007044028 0.00049920279 0.00087755587 -10.747333 0 1592100 -10.747333 -10.747333 0.0010693233 0.0018670051 0.00056088364 0.00078008104 -10.747333 0 1592116 -10.747333 -10.747333 -0.00087556137 -0.00090208474 -0.00021777807 -0.0015068213 -10.747333 0 Loop time of 3.86717 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7472570587 -10.7473325135 -10.7473325135 Force two-norm initial, final = 0.0359958 4.6579e-06 Force max component initial, final = 0.0304246 3.95872e-06 Final line search alpha, max atom move = 1 3.95872e-06 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2618 | 3.2618 | 3.2618 | 0.0 | 84.34 Neigh | 0.04605 | 0.04605 | 0.04605 | 0.0 | 1.19 Comm | 0.10056 | 0.10056 | 0.10056 | 0.0 | 2.60 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0012481 | 0.0012481 | 0.0012481 | 0.0 | 0.03 Other | | 0.4573 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1592116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592116 -10.750647 -10.750647 -4.8478326 6.2656609 -6.6806024 -14.128556 -10.750647 0 1592200 -10.750758 -10.750758 0.10365364 0.34948583 -0.38699031 0.34846541 -10.750758 0 1592300 -10.75076 -10.75076 0.12349901 0.055452478 0.24903743 0.066007134 -10.75076 0 1592400 -10.75076 -10.75076 0.13680236 0.30041059 0.0018375087 0.10815899 -10.75076 0 1592500 -10.750761 -10.750761 0.040245106 0.12561819 -0.033166742 0.028283872 -10.750761 0 1592600 -10.750761 -10.750761 0.0097666572 0.027318642 0.0057969164 -0.0038155872 -10.750761 0 1592700 -10.750761 -10.750761 0.002578472 0.0046284911 0.0014131858 0.0016937392 -10.750761 0 1592800 -10.750761 -10.750761 0.0019921814 0.0021572708 0.0014610767 0.0023581967 -10.750761 0 1592900 -10.750761 -10.750761 -0.00094190859 -0.00046217107 -0.0015554339 -0.00080812083 -10.750761 0 1593000 -10.750761 -10.750761 -3.7072913e-05 -4.3480935e-05 -3.9758075e-05 -2.797973e-05 -10.750761 0 1593100 -10.750761 -10.750761 -5.2911997e-05 -7.6486543e-05 -3.9040821e-05 -4.3208627e-05 -10.750761 0 1593178 -10.750761 -10.750761 -3.4906366e-09 -6.7712622e-07 5.2720304e-07 1.3945126e-07 -10.750761 0 Loop time of 6.3645 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7506467437 -10.7507608312 -10.7507608312 Force two-norm initial, final = 0.0450128 2.70441e-09 Force max component initial, final = 0.0371115 1.77805e-09 Final line search alpha, max atom move = 0.5 8.89025e-10 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5242 | 5.5242 | 5.5242 | 0.0 | 86.80 Neigh | 0.020614 | 0.020614 | 0.020614 | 0.0 | 0.32 Comm | 0.1846 | 0.1846 | 0.1846 | 0.0 | 2.90 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Modify | 0.002073 | 0.002073 | 0.002073 | 0.0 | 0.03 Other | | 0.6327 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1593178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593178 -10.754367 -10.754367 -5.2102247 7.8424715 -8.2298382 -15.243307 -10.754367 0 1593200 -10.754487 -10.754487 -0.28286471 -0.20960274 -0.32462156 -0.31436982 -10.754487 0 1593300 -10.754502 -10.754502 0.045358742 -0.11307326 0.11308151 0.13606798 -10.754502 0 1593400 -10.754502 -10.754502 -0.0075834699 -0.12109513 0.023412713 0.074932008 -10.754502 0 1593500 -10.754503 -10.754503 -0.021891738 -0.0079707464 -0.040082612 -0.017621855 -10.754503 0 1593600 -10.754503 -10.754503 0.026650256 0.037152585 0.044188308 -0.0013901241 -10.754503 0 1593700 -10.754503 -10.754503 0.0016495353 -0.0037990834 -0.00012698939 0.0088746787 -10.754503 0 1593800 -10.754503 -10.754503 5.358225e-05 0.00045863825 -4.9432503e-05 -0.00024845899 -10.754503 0 1593900 -10.754503 -10.754503 -7.6241535e-05 -0.00010002095 -0.00019902854 7.0324885e-05 -10.754503 0 1593942 -10.754503 -10.754503 -4.2823902e-05 -4.5155117e-05 -8.1840433e-05 -1.4761556e-06 -10.754503 0 Loop time of 4.59817 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7543671717 -10.7545025676 -10.7545025676 Force two-norm initial, final = 0.0507605 3.20564e-07 Force max component initial, final = 0.0400325 2.14918e-07 Final line search alpha, max atom move = 0.5 1.07459e-07 Iterations, force evaluations = 764 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7065 | 3.7065 | 3.7065 | 0.0 | 80.61 Neigh | 0.024754 | 0.024754 | 0.024754 | 0.0 | 0.54 Comm | 0.14156 | 0.14156 | 0.14156 | 0.0 | 3.08 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0015318 | 0.0015318 | 0.0015318 | 0.0 | 0.03 Other | | 0.7235 | | | 15.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593942 -10.75792 -10.75792 -4.7663404 9.5224217 -9.5474563 -14.273987 -10.75792 0 1594000 -10.758038 -10.758038 -0.11896791 -0.094299168 -0.13397867 -0.12862589 -10.758038 0 1594100 -10.758042 -10.758042 0.039810728 0.043584535 -0.051459604 0.12730725 -10.758042 0 1594200 -10.758042 -10.758042 0.010857662 -0.00037092543 0.020990354 0.011953557 -10.758042 0 1594300 -10.758042 -10.758042 0.00023868673 -0.0027153292 -0.0022239176 0.005655307 -10.758042 0 1594400 -10.758042 -10.758042 -2.8463123e-05 -0.0012926383 -0.00057145649 0.0017787054 -10.758042 0 1594500 -10.758042 -10.758042 -6.176387e-05 -1.9381618e-05 -9.9783949e-05 -6.6126041e-05 -10.758042 0 1594600 -10.758042 -10.758042 4.7910702e-07 1.3969314e-06 -1.9911002e-07 2.3949969e-07 -10.758042 0 1594605 -10.758042 -10.758042 -1.6637811e-07 3.5317462e-07 -1.6573496e-06 8.0504066e-07 -10.758042 0 Loop time of 3.98633 on 1 procs for 663 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7579198517 -10.758042161 -10.758042161 Force two-norm initial, final = 0.0522694 4.93771e-09 Force max component initial, final = 0.0374798 4.35181e-09 Final line search alpha, max atom move = 1 4.35181e-09 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3151 | 3.3151 | 3.3151 | 0.0 | 83.16 Neigh | 0.0021436 | 0.0021436 | 0.0021436 | 0.0 | 0.05 Comm | 0.12226 | 0.12226 | 0.12226 | 0.0 | 3.07 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0013103 | 0.0013103 | 0.0013103 | 0.0 | 0.03 Other | | 0.5453 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 1594605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594605 -10.760625 -10.760625 -3.3194533 11.08859 -10.479457 -10.567493 -10.760625 0 1594700 -10.760695 -10.760695 0.2433491 0.096686622 0.29017238 0.34318828 -10.760695 0 1594800 -10.760696 -10.760696 0.14743855 0.028637524 0.25878365 0.15489447 -10.760696 0 1594900 -10.760697 -10.760697 -0.074867575 0.02169243 -0.13818508 -0.10811007 -10.760697 0 1595000 -10.760698 -10.760698 0.041439594 0.10255974 0.049731648 -0.02797261 -10.760698 0 1595100 -10.760698 -10.760698 -0.037352744 -0.038265314 -0.069377191 -0.0044157266 -10.760698 0 1595200 -10.760698 -10.760698 0.017546721 0.0062114178 0.026712212 0.019716534 -10.760698 0 1595300 -10.760698 -10.760698 -0.0028157263 -0.00085841836 -0.0019069841 -0.0056817766 -10.760698 0 1595400 -10.760698 -10.760698 7.355612e-05 9.3772544e-05 0.00010086179 2.6034022e-05 -10.760698 0 1595483 -10.760698 -10.760698 -1.115361e-06 -1.365551e-06 -3.5719411e-06 1.5914091e-06 -10.760698 0 Loop time of 5.27869 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7606251007 -10.7606979206 -10.7606979206 Force two-norm initial, final = 0.0491488 1.53404e-08 Force max component initial, final = 0.0291109 9.37852e-09 Final line search alpha, max atom move = 1 9.37852e-09 Iterations, force evaluations = 878 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4979 | 4.4979 | 4.4979 | 0.0 | 85.21 Neigh | 0.039926 | 0.039926 | 0.039926 | 0.0 | 0.76 Comm | 0.15019 | 0.15019 | 0.15019 | 0.0 | 2.85 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0017319 | 0.0017319 | 0.0017319 | 0.0 | 0.03 Other | | 0.5886 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595483 -10.761641 -10.761641 -1.2948665 10.891832 -10.890141 -3.8862909 -10.761641 0 1595500 -10.761659 -10.761659 -0.10928709 1.1486112 -0.50209779 -0.97437465 -10.761659 0 1595600 -10.761661 -10.761661 -0.13184498 -0.15338906 -0.20329072 -0.038855157 -10.761661 0 1595700 -10.761661 -10.761661 -0.0198387 -0.033194486 0.025048485 -0.0513701 -10.761661 0 1595800 -10.761661 -10.761661 0.093114785 0.094649387 0.10359169 0.081103283 -10.761661 0 1595900 -10.761661 -10.761661 -0.014973275 -0.019821288 -0.02657164 0.0014731032 -10.761661 0 1596000 -10.761661 -10.761661 -0.0077245155 -0.0085476669 -0.012475826 -0.002150054 -10.761661 0 1596100 -10.761661 -10.761661 -0.0070119619 -0.0058371878 -0.0080696345 -0.0071290633 -10.761661 0 1596200 -10.761661 -10.761661 0.00013793918 -6.0548859e-06 8.1522793e-05 0.00033834962 -10.761661 0 1596220 -10.761661 -10.761661 0.00024418759 1.8863878e-05 0.00053780763 0.00017589126 -10.761661 0 Loop time of 4.39631 on 1 procs for 737 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7616412845 -10.7616612192 -10.7616612192 Force two-norm initial, final = 0.0417905 1.80613e-06 Force max component initial, final = 0.0285911 1.41206e-06 Final line search alpha, max atom move = 1 1.41206e-06 Iterations, force evaluations = 737 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7329 | 3.7329 | 3.7329 | 0.0 | 84.91 Neigh | 0.021516 | 0.021516 | 0.021516 | 0.0 | 0.49 Comm | 0.10764 | 0.10764 | 0.10764 | 0.0 | 2.45 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0014262 | 0.0014262 | 0.0014262 | 0.0 | 0.03 Other | | 0.5326 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 1596220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596220 -10.760196 -10.760196 1.6409577 10.388765 -11.287832 5.8219405 -10.760196 0 1596300 -10.760227 -10.760227 0.045801875 -0.027737815 -0.0085566216 0.17370006 -10.760227 0 1596400 -10.760227 -10.760227 0.044861139 0.19607084 0.033811809 -0.09529923 -10.760227 0 1596500 -10.760227 -10.760227 0.011432143 -0.016682515 0.034606524 0.016372421 -10.760227 0 1596600 -10.760227 -10.760227 0.027325333 0.01479024 0.038993097 0.028192661 -10.760227 0 1596700 -10.760227 -10.760227 -0.003283562 0.00053744376 -0.0056756809 -0.004712449 -10.760227 0 1596800 -10.760227 -10.760227 0.00078784277 -0.0021877856 0.0024210772 0.0021302367 -10.760227 0 1596873 -10.760227 -10.760227 -0.00029943029 6.1462729e-05 -0.00049739446 -0.00046235913 -10.760227 0 Loop time of 3.91763 on 1 procs for 653 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7601958884 -10.7602274397 -10.7602274397 Force two-norm initial, final = 0.0432591 1.88288e-06 Force max component initial, final = 0.0296293 1.30605e-06 Final line search alpha, max atom move = 1 1.30605e-06 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3208 | 3.3208 | 3.3208 | 0.0 | 84.77 Neigh | 0.019608 | 0.019608 | 0.019608 | 0.0 | 0.50 Comm | 0.24351 | 0.24351 | 0.24351 | 0.0 | 6.22 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.03 Other | | 0.3322 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596873 -10.755905 -10.755905 5.9771866 9.4935926 -9.4038856 17.841853 -10.755905 0 1596900 -10.756069 -10.756069 -1.1848323 -0.54172768 0.92052668 -3.9332959 -10.756069 0 1597000 -10.756085 -10.756085 0.072439743 0.2320216 -0.16105857 0.1463562 -10.756085 0 1597100 -10.756085 -10.756085 0.031091924 0.020869988 0.048030368 0.024375416 -10.756085 0 1597200 -10.756085 -10.756085 -0.0042048945 -0.011758843 0.00045501328 -0.001310854 -10.756085 0 1597300 -10.756085 -10.756085 0.0085052069 0.014064723 -0.019963344 0.031414241 -10.756085 0 1597400 -10.756085 -10.756085 -0.00017292647 -0.00016106963 0.00021529489 -0.00057300467 -10.756085 0 1597500 -10.756085 -10.756085 0.00027005376 -0.0005578354 0.00023275701 0.0011352397 -10.756085 0 1597600 -10.756085 -10.756085 -1.1107055e-05 -1.0486451e-05 -2.947663e-05 6.6419153e-06 -10.756085 0 1597700 -10.756085 -10.756085 -1.8082394e-08 -5.2273397e-07 -4.1734032e-07 8.858271e-07 -10.756085 0 1597758 -10.756085 -10.756085 1.2237198e-08 1.270684e-08 2.5621053e-08 -1.6163011e-09 -10.756085 0 Loop time of 5.3353 on 1 procs for 885 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7559050073 -10.7560851422 -10.7560851422 Force two-norm initial, final = 0.0595474 1.12473e-10 Force max component initial, final = 0.0468354 6.72851e-11 Final line search alpha, max atom move = 0.5 3.36426e-11 Iterations, force evaluations = 885 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6261 | 4.6261 | 4.6261 | 0.0 | 86.71 Neigh | 0.020699 | 0.020699 | 0.020699 | 0.0 | 0.39 Comm | 0.19488 | 0.19488 | 0.19488 | 0.0 | 3.65 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.022109 | 0.022109 | 0.022109 | 0.0 | 0.41 Other | | 0.4712 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 1597758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597758 -10.74901 -10.74901 9.699683 7.3049612 -7.8138006 29.607889 -10.74901 0 1597800 -10.749436 -10.749436 0.35512861 -0.74032164 1.1826508 0.62305668 -10.749436 0 1597900 -10.749455 -10.749455 -0.19556031 0.68287355 -0.4858696 -0.78368489 -10.749455 0 1598000 -10.749461 -10.749461 0.036629427 0.12835648 0.3032131 -0.3216813 -10.749461 0 1598100 -10.749463 -10.749463 0.075841652 0.095198339 0.34386692 -0.2115403 -10.749463 0 1598200 -10.749465 -10.749465 0.046239903 0.17860363 -0.099288151 0.059404229 -10.749465 0 1598300 -10.749465 -10.749465 0.01079629 -0.034574963 0.016771189 0.050192643 -10.749465 0 1598400 -10.749465 -10.749465 0.022484369 0.0048827697 0.017451119 0.045119218 -10.749465 0 1598500 -10.749465 -10.749465 -0.0018506295 -0.004755667 -0.010435225 0.0096390039 -10.749465 0 1598600 -10.749465 -10.749465 6.6557927e-05 8.1875526e-05 4.3822235e-05 7.397602e-05 -10.749465 0 1598610 -10.749465 -10.749465 0.00020676726 0.00031924944 -0.00010337027 0.00040442262 -10.749465 0 Loop time of 5.16949 on 1 procs for 852 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7490099459 -10.7494648699 -10.7494648699 Force two-norm initial, final = 0.084582 1.38539e-06 Force max component initial, final = 0.0777367 1.06169e-06 Final line search alpha, max atom move = 1 1.06169e-06 Iterations, force evaluations = 852 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5018 | 4.5018 | 4.5018 | 0.0 | 87.08 Neigh | 0.06879 | 0.06879 | 0.06879 | 0.0 | 1.33 Comm | 0.16955 | 0.16955 | 0.16955 | 0.0 | 3.28 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.001699 | 0.001699 | 0.001699 | 0.0 | 0.03 Other | | 0.4273 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 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 : 1598610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598610 -10.74032 -10.74032 12.578334 4.6161559 -6.0452504 39.164097 -10.74032 0 1598700 -10.741074 -10.741074 -1.0074931 -0.74356145 0.55960787 -2.8385256 -10.741074 0 1598800 -10.741076 -10.741076 0.017110876 0.0089201367 -0.017645293 0.060057784 -10.741076 0 1598900 -10.741077 -10.741077 0.020480729 -0.01582401 0.003160002 0.074106194 -10.741077 0 1599000 -10.741077 -10.741077 -0.00056580966 0.0052934793 -0.001029062 -0.0059618463 -10.741077 0 1599062 -10.741077 -10.741077 4.5576288e-05 -1.4866435e-05 -7.5467245e-05 0.00022706254 -10.741077 0 Loop time of 2.78141 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 = -10.7403204425 -10.7410766382 -10.7410766382 Force two-norm initial, final = 0.107362 8.35624e-07 Force max component initial, final = 0.10286 5.96265e-07 Final line search alpha, max atom move = 1 5.96265e-07 Iterations, force evaluations = 452 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.277 | 2.277 | 2.277 | 0.0 | 81.86 Neigh | 0.11498 | 0.11498 | 0.11498 | 0.0 | 4.13 Comm | 0.10678 | 0.10678 | 0.10678 | 0.0 | 3.84 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.03 Other | | 0.2816 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 1599062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599062 -10.73082 -10.73082 14.549334 2.2914598 -3.9652806 45.321821 -10.73082 0 1599100 -10.731751 -10.731751 -1.5723395 4.4508528 0.54827364 -9.7161448 -10.731751 0 1599200 -10.731784 -10.731784 -0.050361618 -0.41228844 -0.56225866 0.82346224 -10.731784 0 1599300 -10.731788 -10.731788 -0.42966881 -0.53333617 -0.39407667 -0.36159358 -10.731788 0 1599400 -10.731792 -10.731792 0.040951739 -0.17429002 0.12369953 0.1734457 -10.731792 0 1599500 -10.731795 -10.731795 0.0047866774 -0.011379921 0.0084920498 0.017247904 -10.731795 0 1599600 -10.731795 -10.731795 0.0034142048 0.0043536119 0.0040418104 0.0018471922 -10.731795 0 1599700 -10.731795 -10.731795 0.00024380028 0.00022964709 0.00017720751 0.00032454625 -10.731795 0 1599742 -10.731795 -10.731795 -2.9309337e-05 -5.5037539e-05 -6.6142561e-05 3.3252088e-05 -10.731795 0 Loop time of 4.20418 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7308197479 -10.7317954708 -10.7317954708 Force two-norm initial, final = 0.122623 2.81587e-07 Force max component initial, final = 0.119084 1.73885e-07 Final line search alpha, max atom move = 1 1.73885e-07 Iterations, force evaluations = 680 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.567 | 3.567 | 3.567 | 0.0 | 84.84 Neigh | 0.058054 | 0.058054 | 0.058054 | 0.0 | 1.38 Comm | 0.12375 | 0.12375 | 0.12375 | 0.0 | 2.94 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.03 Other | | 0.4539 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 32 Dangerous builds = 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 : 1599742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599742 -10.721356 -10.721356 15.094019 0.17673649 -2.5251316 47.630453 -10.721356 0 1599800 -10.722388 -10.722388 0.47424714 0.39000544 0.45292639 0.57980958 -10.722388 0 1599900 -10.722406 -10.722406 -0.0691494 -0.094974299 -0.091432143 -0.021041759 -10.722406 0 1600000 -10.722407 -10.722407 -0.024667187 -0.039007828 -0.044867092 0.0098733588 -10.722407 0 1600100 -10.722407 -10.722407 -0.0046367648 -0.0061788958 -0.0033778738 -0.0043535247 -10.722407 0 1600200 -10.722407 -10.722407 0.011680556 0.01924717 -0.0041834963 0.019977996 -10.722407 0 1600300 -10.722407 -10.722407 0.0059650387 0.0093056474 0.0096100534 -0.0010205846 -10.722407 0 1600400 -10.722407 -10.722407 0.00086052024 -8.9890462e-05 0.00090801344 0.0017634377 -10.722407 0 1600500 -10.722407 -10.722407 -0.00087211759 -0.0012570666 -0.0016310966 0.00027181039 -10.722407 0 1600600 -10.722407 -10.722407 3.576238e-05 4.6491998e-05 2.8756713e-05 3.2038429e-05 -10.722407 0 1600700 -10.722407 -10.722407 -9.8559838e-06 -9.1132533e-07 -3.8878073e-06 -2.4768819e-05 -10.722407 0 1600710 -10.722407 -10.722407 -9.9854334e-06 -1.8493824e-05 4.9021991e-06 -1.6364676e-05 -10.722407 0 Loop time of 5.86868 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.721355864 -10.7224067751 -10.7224067751 Force two-norm initial, final = 0.128385 6.63556e-08 Force max component initial, final = 0.125216 4.86534e-08 Final line search alpha, max atom move = 1 4.86534e-08 Iterations, force evaluations = 968 1933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.05 | 5.05 | 5.05 | 0.0 | 86.05 Neigh | 0.074069 | 0.074069 | 0.074069 | 0.0 | 1.26 Comm | 0.1127 | 0.1127 | 0.1127 | 0.0 | 1.92 Output | 0.020636 | 0.020636 | 0.020636 | 0.0 | 0.35 Modify | 0.042515 | 0.042515 | 0.042515 | 0.0 | 0.72 Other | | 0.5687 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1600710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600710 -10.712479 -10.712479 14.668878 -1.330827 -1.4794764 46.816939 -10.712479 0 1600800 -10.713473 -10.713473 0.0025303325 0.012494392 -0.16352049 0.15861709 -10.713473 0 1600900 -10.71348 -10.71348 0.035591027 0.045957431 0.00056316133 0.06025249 -10.71348 0 1601000 -10.71348 -10.71348 -0.025008482 -0.0011523655 -0.12472304 0.050849965 -10.71348 0 1601100 -10.71348 -10.71348 0.0035271656 0.0035761158 0.0052332729 0.001772108 -10.71348 0 1601200 -10.71348 -10.71348 -0.00021536062 -0.00070305225 -0.0014783097 0.00153528 -10.71348 0 1601235 -10.71348 -10.71348 8.6915429e-05 0.00010914674 8.2120678e-05 6.947887e-05 -10.71348 0 Loop time of 3.24206 on 1 procs for 525 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.712479447 -10.7134800442 -10.7134800442 Force two-norm initial, final = 0.126105 5.36468e-07 Force max component initial, final = 0.123149 2.8731e-07 Final line search alpha, max atom move = 1 2.8731e-07 Iterations, force evaluations = 525 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6969 | 2.6969 | 2.6969 | 0.0 | 83.19 Neigh | 0.075967 | 0.075967 | 0.075967 | 0.0 | 2.34 Comm | 0.14228 | 0.14228 | 0.14228 | 0.0 | 4.39 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.03 Other | | 0.3257 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1601235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601235 -10.704488 -10.704488 13.595368 -2.2383253 -0.7760353 43.800465 -10.704488 0 1601300 -10.705345 -10.705345 -0.098151898 -0.66090357 0.71000093 -0.34355305 -10.705345 0 1601400 -10.705359 -10.705359 0.030605398 0.081377438 0.027520304 -0.017081549 -10.705359 0 1601500 -10.705359 -10.705359 -0.056541753 -0.064213073 -0.0058911714 -0.099521014 -10.705359 0 1601600 -10.705359 -10.705359 -0.001386374 -0.0015102586 -0.0012805764 -0.0013682869 -10.705359 0 1601700 -10.705359 -10.705359 -0.012769421 -0.0089101696 -0.018866961 -0.010531131 -10.705359 0 1601800 -10.705359 -10.705359 -0.00018959296 -0.00017196904 -0.00035436043 -4.24494e-05 -10.705359 0 1601900 -10.705359 -10.705359 -5.632564e-06 -3.282343e-05 7.4198236e-06 8.5059143e-06 -10.705359 0 1601941 -10.705359 -10.705359 -2.8119522e-09 7.187565e-08 1.1420041e-08 -9.1731547e-08 -10.705359 0 Loop time of 4.30719 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7044880007 -10.7053587902 -10.7053587902 Force two-norm initial, final = 0.118026 9.01897e-09 Force max component initial, final = 0.115282 2.07088e-09 Final line search alpha, max atom move = 0.5 1.03544e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6879 | 3.6879 | 3.6879 | 0.0 | 85.62 Neigh | 0.086558 | 0.086558 | 0.086558 | 0.0 | 2.01 Comm | 0.087263 | 0.087263 | 0.087263 | 0.0 | 2.03 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.022215 | 0.022215 | 0.022215 | 0.0 | 0.52 Other | | 0.423 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601941 -10.697515 -10.697515 11.932664 -3.1861154 -0.33239666 39.316505 -10.697515 0 1602000 -10.698202 -10.698202 0.24601925 0.46014486 0.066327149 0.21158574 -10.698202 0 1602100 -10.698218 -10.698218 0.25332191 0.090251111 0.12164538 0.54806925 -10.698218 0 1602200 -10.698218 -10.698218 -0.0030286375 -0.01534652 -0.0091299788 0.015390587 -10.698218 0 1602300 -10.698218 -10.698218 0.010482233 0.0080230267 0.012589249 0.010834425 -10.698218 0 1602400 -10.698218 -10.698218 0.00050967081 0.0016112435 0.00035987054 -0.00044210166 -10.698218 0 1602500 -10.698218 -10.698218 -1.5754141e-06 -0.0001435094 -4.9824669e-05 0.00018860783 -10.698218 0 1602503 -10.698218 -10.698218 -1.1056325e-05 -8.9703577e-06 -1.9459249e-05 -4.7393669e-06 -10.698218 0 Loop time of 3.46646 on 1 procs for 562 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6975151581 -10.6982177919 -10.6982177919 Force two-norm initial, final = 0.106122 7.54653e-08 Force max component initial, final = 0.10354 5.12694e-08 Final line search alpha, max atom move = 1 5.12694e-08 Iterations, force evaluations = 562 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8791 | 2.8791 | 2.8791 | 0.0 | 83.06 Neigh | 0.095723 | 0.095723 | 0.095723 | 0.0 | 2.76 Comm | 0.1355 | 0.1355 | 0.1355 | 0.0 | 3.91 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.03 Other | | 0.3548 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1602503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602503 -10.691597 -10.691597 10.575858 -2.8558443 -0.036490482 34.61991 -10.691597 0 1602600 -10.692138 -10.692138 0.12326822 0.21491941 -0.032982304 0.18786756 -10.692138 0 1602700 -10.692144 -10.692144 -0.041183242 -0.065954652 -0.036671671 -0.020923402 -10.692144 0 1602800 -10.692144 -10.692144 0.0058672584 0.0069979466 0.0095663151 0.0010375137 -10.692144 0 1602900 -10.692144 -10.692144 -0.00059347537 -0.00061561854 -0.00024529316 -0.0009195144 -10.692144 0 1603000 -10.692144 -10.692144 -0.00016871179 -0.0003914256 2.2379875e-05 -0.00013708965 -10.692144 0 1603009 -10.692144 -10.692144 8.3473953e-06 5.0621053e-05 6.0300897e-06 -3.1608957e-05 -10.692144 0 Loop time of 3.11158 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6915969808 -10.6921437467 -10.6921437467 Force two-norm initial, final = 0.0934192 2.52517e-07 Force max component initial, final = 0.09122 1.33456e-07 Final line search alpha, max atom move = 1 1.33456e-07 Iterations, force evaluations = 506 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6061 | 2.6061 | 2.6061 | 0.0 | 83.76 Neigh | 0.05078 | 0.05078 | 0.05078 | 0.0 | 1.63 Comm | 0.055553 | 0.055553 | 0.055553 | 0.0 | 1.79 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.03 Other | | 0.3979 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 1603009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603009 -10.686736 -10.686736 8.7397614 -2.6489714 0.098683483 28.769572 -10.686736 0 1603100 -10.687121 -10.687121 0.0002885186 -0.17031774 -0.30596223 0.47714552 -10.687121 0 1603200 -10.687128 -10.687128 0.23979733 0.20497723 0.21026998 0.30414477 -10.687128 0 1603300 -10.687128 -10.687128 -0.061315837 0.0031472584 0.021921337 -0.20901611 -10.687128 0 1603400 -10.687129 -10.687129 0.0092443004 -0.0010840784 -0.0066373881 0.035454368 -10.687129 0 1603500 -10.687129 -10.687129 -0.0031630592 -0.0031076703 0.00015352073 -0.0065350279 -10.687129 0 1603600 -10.687129 -10.687129 1.4022491e-05 -0.0044488687 -0.0013288665 0.0058198027 -10.687129 0 1603626 -10.687129 -10.687129 -3.9422529e-05 -0.00013987563 -3.9417234e-05 6.1025281e-05 -10.687129 0 Loop time of 3.75023 on 1 procs for 617 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6867360211 -10.6871292655 -10.6871292655 Force two-norm initial, final = 0.0777298 8.48808e-07 Force max component initial, final = 0.0758425 3.68917e-07 Final line search alpha, max atom move = 1 3.68917e-07 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2871 | 3.2871 | 3.2871 | 0.0 | 87.65 Neigh | 0.10687 | 0.10687 | 0.10687 | 0.0 | 2.85 Comm | 0.084212 | 0.084212 | 0.084212 | 0.0 | 2.25 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.03 Other | | 0.2706 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 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 : 1603626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603626 -10.682861 -10.682861 6.8306446 -2.4878521 0.12471798 22.855068 -10.682861 0 1603700 -10.683111 -10.683111 0.39094728 -0.42128737 1.3867965 0.20733269 -10.683111 0 1603800 -10.683112 -10.683112 0.0021058876 0.00028271477 0.12106099 -0.11502604 -10.683112 0 1603900 -10.683112 -10.683112 -0.00020605189 -0.0017657575 -0.0035913909 0.0047389928 -10.683112 0 1604000 -10.683112 -10.683112 0.0001553426 0.00037390358 8.873055e-05 3.3936753e-06 -10.683112 0 1604050 -10.683112 -10.683112 -3.7486284e-05 -5.1427154e-05 -7.6940364e-05 1.5908665e-05 -10.683112 0 Loop time of 2.5676 on 1 procs for 424 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6828611567 -10.68311198 -10.68311198 Force two-norm initial, final = 0.0618864 3.22926e-07 Force max component initial, final = 0.0602768 2.02979e-07 Final line search alpha, max atom move = 0.5 1.01489e-07 Iterations, force evaluations = 424 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1805 | 2.1805 | 2.1805 | 0.0 | 84.93 Neigh | 0.02705 | 0.02705 | 0.02705 | 0.0 | 1.05 Comm | 0.068627 | 0.068627 | 0.068627 | 0.0 | 2.67 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.03 Other | | 0.2904 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 1604050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604050 -10.679876 -10.679876 5.2148497 -2.0432913 0.14333672 17.544504 -10.679876 0 1604100 -10.680021 -10.680021 -0.058503835 -0.14078485 -0.0625797 0.027853047 -10.680021 0 1604200 -10.680027 -10.680027 0.074486148 0.040956678 0.088995009 0.093506757 -10.680027 0 1604300 -10.680027 -10.680027 -0.022790009 -0.033551532 0.0033842241 -0.038202719 -10.680027 0 1604363 -10.680027 -10.680027 7.7345029e-05 -0.001231497 -0.00047006945 0.0019336015 -10.680027 0 Loop time of 1.90806 on 1 procs for 313 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.679876315 -10.6800268272 -10.6800268272 Force two-norm initial, final = 0.0475558 6.27783e-06 Force max component initial, final = 0.0462868 5.10137e-06 Final line search alpha, max atom move = 1 5.10137e-06 Iterations, force evaluations = 313 625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.635 | 1.635 | 1.635 | 0.0 | 85.69 Neigh | 0.0065293 | 0.0065293 | 0.0065293 | 0.0 | 0.34 Comm | 0.052381 | 0.052381 | 0.052381 | 0.0 | 2.75 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.03 Other | | 0.2134 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 1604363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604363 -10.67775 -10.67775 3.8608294 -1.3307757 0.1332558 12.780008 -10.67775 0 1604400 -10.677826 -10.677826 -0.012130401 0.11843609 -0.27174071 0.11691342 -10.677826 0 1604500 -10.67783 -10.67783 0.013108408 0.0615332 -0.032032944 0.0098249671 -10.67783 0 1604600 -10.67783 -10.67783 0.0010952724 0.0064488497 -0.0066559095 0.0034928769 -10.67783 0 1604700 -10.67783 -10.67783 0.00067542871 -0.0014332084 -0.00081057978 0.0042700743 -10.67783 0 1604800 -10.67783 -10.67783 -5.3096914e-05 -0.00011200624 -2.0587802e-05 -2.6696696e-05 -10.67783 0 1604810 -10.67783 -10.67783 0.00035749745 0.00031187965 0.00097818605 -0.00021757336 -10.67783 0 Loop time of 2.68926 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 = -10.6777500019 -10.6778299706 -10.6778299706 Force two-norm initial, final = 0.0345813 2.77721e-06 Force max component initial, final = 0.0337259 2.58185e-06 Final line search alpha, max atom move = 1 2.58185e-06 Iterations, force evaluations = 447 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4066 | 2.4066 | 2.4066 | 0.0 | 89.49 Neigh | 0.046155 | 0.046155 | 0.046155 | 0.0 | 1.72 Comm | 0.032496 | 0.032496 | 0.032496 | 0.0 | 1.21 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.03 Other | | 0.203 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 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 : 1604810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604810 -10.676455 -10.676455 2.5570464 -0.45957363 0.23550657 7.8952063 -10.676455 0 1604900 -10.676486 -10.676486 -0.052598756 -0.087810582 -0.030219894 -0.039765793 -10.676486 0 1605000 -10.676486 -10.676486 -0.022487341 -0.029717366 -0.027917112 -0.0098275457 -10.676486 0 1605100 -10.676486 -10.676486 -0.00063431476 -0.00020133409 -0.001046001 -0.00065560922 -10.676486 0 1605134 -10.676486 -10.676486 -0.00020547321 -0.00057699731 -3.5640173e-05 -3.7821345e-06 -10.676486 0 Loop time of 1.95462 on 1 procs for 324 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6764545883 -10.6764861318 -10.6764861318 Force two-norm initial, final = 0.0213036 1.53336e-06 Force max component initial, final = 0.0208393 1.52318e-06 Final line search alpha, max atom move = 1 1.52318e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7066 | 1.7066 | 1.7066 | 0.0 | 87.31 Neigh | 0.024737 | 0.024737 | 0.024737 | 0.0 | 1.27 Comm | 0.048555 | 0.048555 | 0.048555 | 0.0 | 2.48 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.03 Other | | 0.174 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 Neighbor list builds = 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 : 1605134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605134 -10.675969 -10.675969 0.99069734 -0.12131512 0.10831541 2.9850917 -10.675969 0 1605200 -10.675974 -10.675974 0.1397039 0.28708049 -0.048864231 0.18089543 -10.675974 0 1605300 -10.675975 -10.675975 0.0081390958 0.010865563 0.0065057541 0.0070459702 -10.675975 0 1605400 -10.675975 -10.675975 0.028770325 0.0012596348 0.065469212 0.019582128 -10.675975 0 1605500 -10.675975 -10.675975 0.0010643329 0.0020876202 0.0022203234 -0.0011149449 -10.675975 0 1605600 -10.675975 -10.675975 0.00014003632 0.00019071423 0.00019476096 3.4633768e-05 -10.675975 0 1605687 -10.675975 -10.675975 -9.1849956e-05 -0.00014914595 -0.00014448611 1.8082193e-05 -10.675975 0 Loop time of 3.28045 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6759692778 -10.6759745386 -10.6759745386 Force two-norm initial, final = 0.00807326 5.62824e-07 Force max component initial, final = 0.00788016 3.93741e-07 Final line search alpha, max atom move = 1 3.93741e-07 Iterations, force evaluations = 553 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0318 | 3.0318 | 3.0318 | 0.0 | 92.42 Neigh | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.03 Comm | 0.039945 | 0.039945 | 0.039945 | 0.0 | 1.22 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.03 Other | | 0.2064 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 Neighbor list builds = 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 : 1605687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605687 -10.676293 -10.676293 -0.65103099 -0.026232785 -0.065756904 -1.8611033 -10.676293 0 1605700 -10.676295 -10.676295 0.044861923 0.038005295 0.047697027 0.048883448 -10.676295 0 1605800 -10.676295 -10.676295 0.088100989 0.11625282 0.1807791 -0.032728952 -10.676295 0 1605900 -10.676295 -10.676295 -0.028239027 -0.022411709 -0.034747977 -0.027557394 -10.676295 0 1606000 -10.676296 -10.676296 0.00090875082 -0.00021744186 -0.0032813593 0.0062250536 -10.676296 0 1606088 -10.676296 -10.676296 1.9935919e-05 2.285958e-05 2.5739492e-05 1.1208684e-05 -10.676296 0 Loop time of 2.37457 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 = -10.6762927782 -10.6762955049 -10.6762955049 Force two-norm initial, final = 0.00506337 2.68847e-07 Force max component initial, final = 0.00491327 6.79495e-08 Final line search alpha, max atom move = 1 6.79495e-08 Iterations, force evaluations = 401 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9086 | 1.9086 | 1.9086 | 0.0 | 80.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1284 | 0.1284 | 0.1284 | 0.0 | 5.41 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.03 Other | | 0.3367 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606088 -10.677422 -10.677422 -2.0488251 0.45869305 -0.12218037 -6.482988 -10.677422 0 1606100 -10.67744 -10.67744 0.050142322 0.11270548 0.16426267 -0.12654119 -10.67744 0 1606200 -10.677444 -10.677444 0.15890345 0.240266 -0.10802784 0.3444722 -10.677444 0 1606300 -10.677444 -10.677444 0.032037863 0.0012026359 0.077447763 0.017463191 -10.677444 0 1606400 -10.677445 -10.677445 -0.080251866 -0.13467045 -0.022935842 -0.083149304 -10.677445 0 1606500 -10.677445 -10.677445 0.0049132962 0.013295984 0.0057983534 -0.004354449 -10.677445 0 1606600 -10.677445 -10.677445 7.4024179e-05 8.1784548e-05 4.3454264e-05 9.6833725e-05 -10.677445 0 1606700 -10.677445 -10.677445 3.592983e-06 -1.053476e-05 6.5779668e-06 1.4735742e-05 -10.677445 0 1606741 -10.677445 -10.677445 -1.0114073e-05 -1.3786507e-05 -6.0737867e-06 -1.0481925e-05 -10.677445 0 Loop time of 3.88875 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6774219164 -10.6774447848 -10.6774447848 Force two-norm initial, final = 0.0175064 4.85107e-08 Force max component initial, final = 0.0171143 3.63906e-08 Final line search alpha, max atom move = 1 3.63906e-08 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3805 | 3.3805 | 3.3805 | 0.0 | 86.93 Neigh | 0.021471 | 0.021471 | 0.021471 | 0.0 | 0.55 Comm | 0.12522 | 0.12522 | 0.12522 | 0.0 | 3.22 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.042113 | 0.042113 | 0.042113 | 0.0 | 1.08 Other | | 0.3192 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 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 : 1606741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606741 -10.679381 -10.679381 -3.3343475 1.0770697 -0.097724582 -10.982388 -10.679381 0 1606800 -10.679442 -10.679442 -0.0010676212 0.88091751 -0.62353581 -0.26058456 -10.679442 0 1606900 -10.679445 -10.679445 0.012098089 0.021243743 0.012420788 0.0026297355 -10.679445 0 1607000 -10.679445 -10.679445 -0.049641087 -0.051511395 -0.0017902252 -0.09562164 -10.679445 0 1607100 -10.679445 -10.679445 0.00074787804 0.00071914964 0.00075139124 0.00077309323 -10.679445 0 1607174 -10.679445 -10.679445 -7.8302245e-05 -8.4431401e-05 -8.3531599e-05 -6.6943735e-05 -10.679445 0 Loop time of 2.59216 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 = -10.6793810442 -10.6794450193 -10.6794450193 Force two-norm initial, final = 0.0297007 4.1748e-07 Force max component initial, final = 0.0289889 2.2282e-07 Final line search alpha, max atom move = 1 2.2282e-07 Iterations, force evaluations = 433 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2482 | 2.2482 | 2.2482 | 0.0 | 86.73 Neigh | 0.0032098 | 0.0032098 | 0.0032098 | 0.0 | 0.12 Comm | 0.035918 | 0.035918 | 0.035918 | 0.0 | 1.39 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.021238 | 0.021238 | 0.021238 | 0.0 | 0.82 Other | | 0.2835 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 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 : 1607174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607174 -10.682189 -10.682189 -4.6937767 1.5018264 -0.11377562 -15.469381 -10.682189 0 1607200 -10.682307 -10.682307 -0.1326215 -0.069096553 -0.073889061 -0.25487889 -10.682307 0 1607300 -10.682317 -10.682317 -0.006789351 -0.12964344 0.011979678 0.097295704 -10.682317 0 1607400 -10.682317 -10.682317 -0.0042413747 -0.046478643 0.023978716 0.009775802 -10.682317 0 1607500 -10.682317 -10.682317 -0.00058335867 -0.0019939457 0.0017262951 -0.0014824254 -10.682317 0 1607600 -10.682317 -10.682317 0.00014789728 0.0006673851 0.00026021295 -0.00048390621 -10.682317 0 1607682 -10.682317 -10.682317 2.9074389e-05 -0.00012577139 4.3639133e-05 0.00016935543 -10.682317 0 Loop time of 3.0935 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 = -10.6821894248 -10.6823174218 -10.6823174218 Force two-norm initial, final = 0.0418249 5.87391e-07 Force max component initial, final = 0.0408252 4.46941e-07 Final line search alpha, max atom move = 1 4.46941e-07 Iterations, force evaluations = 508 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6529 | 2.6529 | 2.6529 | 0.0 | 85.76 Neigh | 0.087922 | 0.087922 | 0.087922 | 0.0 | 2.84 Comm | 0.059362 | 0.059362 | 0.059362 | 0.0 | 1.92 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.03 Other | | 0.2921 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 1607682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607682 -10.685892 -10.685892 -6.0490361 1.862029 -0.10801615 -19.901121 -10.685892 0 1607700 -10.686071 -10.686071 -0.76067944 2.0668013 -2.8603293 -1.4885104 -10.686071 0 1607800 -10.686104 -10.686104 0.042483438 0.10485922 0.13995529 -0.11736419 -10.686104 0 1607900 -10.686106 -10.686106 0.013021731 0.014547915 0.02677588 -0.0022586025 -10.686106 0 1608000 -10.686106 -10.686106 0.0031487323 -0.00039600306 0.0035375382 0.0063046618 -10.686106 0 1608100 -10.686106 -10.686106 -9.255575e-05 -0.00042695321 -3.8359661e-06 0.00015312193 -10.686106 0 1608200 -10.686106 -10.686106 -3.4209249e-06 -4.3683797e-06 -8.2741494e-06 2.3797545e-06 -10.686106 0 1608300 -10.686106 -10.686106 -5.1780754e-08 -8.0680383e-08 -1.0177937e-07 2.7117487e-08 -10.686106 0 1608400 -10.686106 -10.686106 4.0210958e-10 6.6708945e-09 -1.8731918e-09 -3.591374e-09 -10.686106 0 1608451 -10.686106 -10.686106 4.1018882e-10 1.4786086e-09 -8.6001957e-10 6.1197743e-10 -10.686106 0 Loop time of 4.59361 on 1 procs for 769 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6858919135 -10.6861064194 -10.6861064194 Force two-norm initial, final = 0.0537854 4.97243e-12 Force max component initial, final = 0.0525074 3.89977e-12 Final line search alpha, max atom move = 1 3.89977e-12 Iterations, force evaluations = 769 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0166 | 4.0166 | 4.0166 | 0.0 | 87.44 Neigh | 0.085118 | 0.085118 | 0.085118 | 0.0 | 1.85 Comm | 0.10928 | 0.10928 | 0.10928 | 0.0 | 2.38 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.021783 | 0.021783 | 0.021783 | 0.0 | 0.47 Other | | 0.3605 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 1608451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608451 -10.690539 -10.690539 -7.1954472 2.2119848 0.067133112 -23.86546 -10.690539 0 1608500 -10.69085 -10.69085 -0.22046693 -0.2456157 -0.31411112 -0.10167397 -10.69085 0 1608600 -10.690859 -10.690859 -0.16617092 -0.17221499 0.0046013385 -0.33089912 -10.690859 0 1608700 -10.69086 -10.69086 -0.12048045 -0.078248063 -0.035751492 -0.24744178 -10.69086 0 1608800 -10.69086 -10.69086 -0.030846255 0.0029871765 -0.032929759 -0.062596183 -10.69086 0 1608900 -10.69086 -10.69086 -0.0040222138 -0.0085231679 -0.0011353405 -0.0024081329 -10.69086 0 1609000 -10.69086 -10.69086 -0.00068767632 0.00035053139 -2.7407681e-05 -0.0023861527 -10.69086 0 1609063 -10.69086 -10.69086 0.0001106033 0.00011214879 0.00017864879 4.1012333e-05 -10.69086 0 Loop time of 3.69746 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6905391592 -10.6908603311 -10.6908603311 Force two-norm initial, final = 0.0645204 5.88238e-07 Force max component initial, final = 0.0629461 4.71029e-07 Final line search alpha, max atom move = 1 4.71029e-07 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0619 | 3.0619 | 3.0619 | 0.0 | 82.81 Neigh | 0.088093 | 0.088093 | 0.088093 | 0.0 | 2.38 Comm | 0.063656 | 0.063656 | 0.063656 | 0.0 | 1.72 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.02154 | 0.02154 | 0.02154 | 0.0 | 0.58 Other | | 0.462 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609063 -10.696182 -10.696182 -8.7313224 2.2507205 0.037388904 -28.482077 -10.696182 0 1609100 -10.696587 -10.696587 0.25876366 1.8827262 0.69150295 -1.7979382 -10.696587 0 1609200 -10.696621 -10.696621 0.30255601 -0.16157857 1.0649727 0.0042739426 -10.696621 0 1609300 -10.696632 -10.696632 -0.3820013 -0.4987314 0.032310073 -0.67958256 -10.696632 0 1609400 -10.696634 -10.696634 0.086217061 -0.23547004 0.30409385 0.19002738 -10.696634 0 1609500 -10.696635 -10.696635 0.0021637398 -0.020531214 -0.013589921 0.040612355 -10.696635 0 1609600 -10.696635 -10.696635 -0.066255417 -0.025159262 -0.059742293 -0.1138647 -10.696635 0 1609700 -10.696635 -10.696635 0.01089134 0.010971751 0.01746331 0.0042389596 -10.696635 0 1609800 -10.696635 -10.696635 0.00024220848 -5.8521504e-05 0.0003546632 0.00043048374 -10.696635 0 1609840 -10.696635 -10.696635 0.00012121665 0.00023029261 -8.392728e-05 0.00021728461 -10.696635 0 Loop time of 4.67149 on 1 procs for 777 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6961821216 -10.6966345952 -10.6966345952 Force two-norm initial, final = 0.0768751 9.42565e-07 Force max component initial, final = 0.0750924 6.06837e-07 Final line search alpha, max atom move = 1 6.06837e-07 Iterations, force evaluations = 777 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0003 | 4.0003 | 4.0003 | 0.0 | 85.63 Neigh | 0.067812 | 0.067812 | 0.067812 | 0.0 | 1.45 Comm | 0.16301 | 0.16301 | 0.16301 | 0.0 | 3.49 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.01 Modify | 0.021921 | 0.021921 | 0.021921 | 0.0 | 0.47 Other | | 0.4182 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 1609840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609840 -10.702876 -10.702876 -9.6337031 2.7545533 0.33953671 -31.995199 -10.702876 0 1609900 -10.703456 -10.703456 0.34821102 3.2145591 -3.4644045 1.2944785 -10.703456 0 1610000 -10.70347 -10.70347 0.02385389 0.028420557 0.0011175962 0.042023516 -10.70347 0 1610100 -10.70347 -10.70347 0.014273713 0.05182905 0.010419184 -0.019427094 -10.70347 0 1610200 -10.70347 -10.70347 0.012644149 0.014730481 0.011233124 0.011968843 -10.70347 0 1610300 -10.70347 -10.70347 0.0033160579 0.0061684564 0.006076118 -0.0022964006 -10.70347 0 1610400 -10.70347 -10.70347 0.0008245582 0.0011646754 0.0010488286 0.00026017061 -10.70347 0 1610500 -10.70347 -10.70347 7.2443789e-05 8.1501102e-05 7.0710141e-05 6.5120126e-05 -10.70347 0 1610556 -10.70347 -10.70347 2.7446927e-08 7.3991929e-08 -3.5860177e-08 4.4209028e-08 -10.70347 0 Loop time of 4.35629 on 1 procs for 716 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7028763045 -10.7034696682 -10.7034696682 Force two-norm initial, final = 0.086436 2.74869e-09 Force max component initial, final = 0.0843148 5.91852e-10 Final line search alpha, max atom move = 0.5 2.95926e-10 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6405 | 3.6405 | 3.6405 | 0.0 | 83.57 Neigh | 0.11228 | 0.11228 | 0.11228 | 0.0 | 2.58 Comm | 0.1613 | 0.1613 | 0.1613 | 0.0 | 3.70 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0013769 | 0.0013769 | 0.0013769 | 0.0 | 0.03 Other | | 0.4406 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 27 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610556 -10.710587 -10.710587 -11.000285 1.9549286 0.61351405 -35.569297 -10.710587 0 1610600 -10.71128 -10.71128 0.72371011 0.78421546 -0.50118835 1.8881032 -10.71128 0 1610700 -10.711327 -10.711327 -0.038336379 -0.032662383 -0.055702349 -0.026644406 -10.711327 0 1610800 -10.711327 -10.711327 -0.01740965 -0.018641646 -0.0061212426 -0.027466062 -10.711327 0 1610900 -10.711327 -10.711327 -0.0058715125 -0.021080668 -0.0021630759 0.0056292062 -10.711327 0 1611000 -10.711327 -10.711327 -0.00017290355 -0.00057561032 0.00041059657 -0.00035369691 -10.711327 0 1611100 -10.711327 -10.711327 9.7455675e-06 5.4806124e-05 -5.8686049e-06 -1.9700816e-05 -10.711327 0 1611200 -10.711327 -10.711327 9.9989656e-07 -1.3106384e-06 3.4826449e-06 8.2768317e-07 -10.711327 0 1611262 -10.711327 -10.711327 -7.9596165e-10 -6.0769948e-08 -7.796692e-08 1.3634898e-07 -10.711327 0 Loop time of 4.30845 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7105866555 -10.7113268528 -10.7113268528 Force two-norm initial, final = 0.0958959 2.13402e-09 Force max component initial, final = 0.0936843 4.46706e-10 Final line search alpha, max atom move = 0.5 2.23353e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4724 | 3.4724 | 3.4724 | 0.0 | 80.60 Neigh | 0.073973 | 0.073973 | 0.073973 | 0.0 | 1.72 Comm | 0.16929 | 0.16929 | 0.16929 | 0.0 | 3.93 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00141 | 0.00141 | 0.00141 | 0.0 | 0.03 Other | | 0.5911 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611262 -10.719196 -10.719196 -11.906515 1.330364 1.1046585 -38.154567 -10.719196 0 1611300 -10.719989 -10.719989 -0.43504611 -0.50202335 0.56664651 -1.3697615 -10.719989 0 1611400 -10.720047 -10.720047 0.033927374 -0.0025108877 -0.061773058 0.16606607 -10.720047 0 1611500 -10.720048 -10.720048 0.073444507 0.10443015 0.13109067 -0.015187301 -10.720048 0 1611600 -10.720048 -10.720048 0.0079393336 0.0087478605 0.0084800878 0.0065900527 -10.720048 0 1611700 -10.720048 -10.720048 0.00019698147 0.0016284923 -0.00045479015 -0.00058275771 -10.720048 0 1611748 -10.720048 -10.720048 1.7166693e-05 4.0493136e-05 2.3514323e-05 -1.2507379e-05 -10.720048 0 Loop time of 2.96505 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 = -10.7191963122 -10.7200477637 -10.7200477637 Force two-norm initial, final = 0.102806 1.75747e-07 Force max component initial, final = 0.100436 1.06516e-07 Final line search alpha, max atom move = 1 1.06516e-07 Iterations, force evaluations = 486 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5236 | 2.5236 | 2.5236 | 0.0 | 85.11 Neigh | 0.075632 | 0.075632 | 0.075632 | 0.0 | 2.55 Comm | 0.059304 | 0.059304 | 0.059304 | 0.0 | 2.00 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.03 Other | | 0.3054 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 28 Dangerous builds = 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 : 1611748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611748 -10.728412 -10.728412 -12.375791 0.2645814 1.8765782 -39.268533 -10.728412 0 1611800 -10.729282 -10.729282 0.23359122 -0.1841267 0.7952072 0.089693168 -10.729282 0 1611900 -10.729316 -10.729316 -0.12070658 -0.086870281 -0.18729109 -0.087958359 -10.729316 0 1612000 -10.729318 -10.729318 -0.25567255 -0.30164027 -0.24738976 -0.21798761 -10.729318 0 1612100 -10.729321 -10.729321 -0.3448467 -0.96573564 -1.2577342 1.1889297 -10.729321 0 1612200 -10.729324 -10.729324 0.00013618744 0.0046563238 -2.0651075e-06 -0.0042456963 -10.729324 0 1612300 -10.729324 -10.729324 0.00039812928 0.00066871668 -0.00037008339 0.00089575456 -10.729324 0 1612337 -10.729324 -10.729324 -1.8057647e-05 -1.7799462e-05 2.2957978e-05 -5.9331457e-05 -10.729324 0 Loop time of 3.62972 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7284118494 -10.729323907 -10.729323907 Force two-norm initial, final = 0.105835 2.1217e-07 Force max component initial, final = 0.103308 1.56104e-07 Final line search alpha, max atom move = 1 1.56104e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0836 | 3.0836 | 3.0836 | 0.0 | 84.95 Neigh | 0.062607 | 0.062607 | 0.062607 | 0.0 | 1.72 Comm | 0.17354 | 0.17354 | 0.17354 | 0.0 | 4.78 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 0.03 Other | | 0.3086 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 1612337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612337 -10.737755 -10.737755 -12.402377 -1.4184798 2.860046 -38.648698 -10.737755 0 1612400 -10.738605 -10.738605 0.065231172 0.89595847 0.53104894 -1.2313139 -10.738605 0 1612500 -10.738627 -10.738627 0.037198946 -0.82769505 0.51518975 0.42410214 -10.738627 0 1612600 -10.738633 -10.738633 -0.22972459 -0.34495622 -0.52527193 0.18105439 -10.738633 0 1612700 -10.738638 -10.738638 -0.06469289 -0.073063979 -0.29350079 0.1724861 -10.738638 0 1612800 -10.73864 -10.73864 -0.10145125 -0.13775089 0.16304419 -0.32964704 -10.73864 0 1612900 -10.738641 -10.738641 -0.1033181 -0.15949791 0.02431719 -0.17477358 -10.738641 0 1613000 -10.738641 -10.738641 -0.015797993 -0.029864129 0.019628667 -0.037158516 -10.738641 0 1613100 -10.738641 -10.738641 -0.0032904971 -0.0016677797 -0.0039123906 -0.004291321 -10.738641 0 1613192 -10.738641 -10.738641 -6.5292812e-05 -0.00014108377 -5.1738606e-06 -4.9620804e-05 -10.738641 0 Loop time of 5.2525 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7377553868 -10.7386407885 -10.7386407885 Force two-norm initial, final = 0.104376 4.5703e-07 Force max component initial, final = 0.101619 3.70704e-07 Final line search alpha, max atom move = 1 3.70704e-07 Iterations, force evaluations = 855 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5709 | 4.5709 | 4.5709 | 0.0 | 87.02 Neigh | 0.11797 | 0.11797 | 0.11797 | 0.0 | 2.25 Comm | 0.17124 | 0.17124 | 0.17124 | 0.0 | 3.26 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0016539 | 0.0016539 | 0.0016539 | 0.0 | 0.03 Other | | 0.3905 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613192 -10.746528 -10.746528 -11.167158 -3.2720961 4.6663719 -34.89575 -10.746528 0 1613200 -10.747021 -10.747021 2.2333665 2.3620419 2.6702935 1.6677639 -10.747021 0 1613300 -10.74724 -10.74724 0.025569097 -0.14121257 0.17961855 0.038301313 -10.74724 0 1613400 -10.747256 -10.747256 -0.011981964 0.0088369657 -0.018328222 -0.026454635 -10.747256 0 1613500 -10.747256 -10.747256 -0.039755766 -0.032995127 -0.11838373 0.032111562 -10.747256 0 1613600 -10.747257 -10.747257 -0.0043866109 -0.03330859 -0.0068017597 0.026950517 -10.747257 0 1613700 -10.747257 -10.747257 0.0027004809 0.0027326963 0.0037695701 0.0015991765 -10.747257 0 1613800 -10.747257 -10.747257 2.1938392e-05 0.0001597239 9.9977314e-05 -0.00019388604 -10.747257 0 1613900 -10.747257 -10.747257 -0.00014251901 -0.00027058479 -6.2925183e-06 -0.00015067972 -10.747257 0 1613903 -10.747257 -10.747257 -2.8533044e-07 7.5414939e-06 3.6777891e-06 -1.2075274e-05 -10.747257 0 Loop time of 4.38562 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.74652838 -10.7472566253 -10.7472566253 Force two-norm initial, final = 0.0951491 6.90368e-08 Force max component initial, final = 0.0917016 3.17369e-08 Final line search alpha, max atom move = 0.5 1.58685e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6329 | 3.6329 | 3.6329 | 0.0 | 82.84 Neigh | 0.14418 | 0.14418 | 0.14418 | 0.0 | 3.29 Comm | 0.1011 | 0.1011 | 0.1011 | 0.0 | 2.31 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0013862 | 0.0013862 | 0.0013862 | 0.0 | 0.03 Other | | 0.5058 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1613903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613903 -10.753829 -10.753829 -9.0156724 -5.6231875 6.4678199 -27.89165 -10.753829 0 1614000 -10.754295 -10.754295 -1.0400368 -1.873083 -1.4086739 0.16164653 -10.754295 0 1614100 -10.754301 -10.754301 -0.057239284 -0.32311112 0.26204388 -0.11065061 -10.754301 0 1614200 -10.754303 -10.754303 -0.1757186 0.0076984286 -0.23350993 -0.30134429 -10.754303 0 1614300 -10.754304 -10.754304 0.02507451 0.025208144 0.01254213 0.037473256 -10.754304 0 1614400 -10.754304 -10.754304 0.0012946084 -0.0055001614 -0.011674272 0.021058259 -10.754304 0 1614500 -10.754304 -10.754304 -0.0084326653 -0.0093979359 -0.010139671 -0.0057603894 -10.754304 0 1614600 -10.754304 -10.754304 0.0014237018 0.0023365213 0.0049188173 -0.002984233 -10.754304 0 1614700 -10.754304 -10.754304 -0.011276265 -0.020072454 0.0016950361 -0.015451376 -10.754304 0 1614743 -10.754304 -10.754304 -0.00014181249 0.00040378169 -0.00042149397 -0.0004077252 -10.754304 0 Loop time of 5.05075 on 1 procs for 840 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7538293258 -10.7543037234 -10.7543037234 Force two-norm initial, final = 0.0784673 2.26948e-06 Force max component initial, final = 0.0732622 1.10658e-06 Final line search alpha, max atom move = 1 1.10658e-06 Iterations, force evaluations = 840 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.381 | 4.381 | 4.381 | 0.0 | 86.74 Neigh | 0.13406 | 0.13406 | 0.13406 | 0.0 | 2.65 Comm | 0.083691 | 0.083691 | 0.083691 | 0.0 | 1.66 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.001653 | 0.001653 | 0.001653 | 0.0 | 0.03 Other | | 0.45 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1614743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614743 -10.758803 -10.758803 -6.1077467 -8.0603144 8.2962817 -18.559207 -10.758803 0 1614800 -10.759008 -10.759008 -0.35854757 0.066948161 -1.1642759 0.021685077 -10.759008 0 1614900 -10.759014 -10.759014 0.30276923 0.731382 0.055556071 0.12136961 -10.759014 0 1615000 -10.759016 -10.759016 -0.015016556 0.23496973 -0.16918409 -0.11083531 -10.759016 0 1615100 -10.759018 -10.759018 0.0036159406 -0.064515122 -0.38857422 0.46393717 -10.759018 0 1615200 -10.759018 -10.759018 0.0041722992 0.0013805855 0.0053634525 0.0057728596 -10.759018 0 1615279 -10.759018 -10.759018 0.00026370314 0.00026163665 0.000267736 0.00026173677 -10.759018 0 Loop time of 3.23333 on 1 procs for 536 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7588025379 -10.7590180593 -10.7590180593 Force two-norm initial, final = 0.0585589 1.23934e-06 Force max component initial, final = 0.048732 7.027e-07 Final line search alpha, max atom move = 1 7.027e-07 Iterations, force evaluations = 536 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8187 | 2.8187 | 2.8187 | 0.0 | 87.18 Neigh | 0.042038 | 0.042038 | 0.042038 | 0.0 | 1.30 Comm | 0.076455 | 0.076455 | 0.076455 | 0.0 | 2.36 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.03 Other | | 0.295 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1615279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615279 -10.760998 -10.760998 -2.1629608 -9.5754107 10.748942 -7.6624142 -10.760998 0 1615300 -10.761041 -10.761041 0.27127203 0.42593614 0.12070574 0.26717422 -10.761041 0 1615400 -10.761045 -10.761045 -0.028896102 -0.023667929 -0.032776401 -0.030243974 -10.761045 0 1615500 -10.761045 -10.761045 0.00013246404 0.0014867716 -0.0031041257 0.0020147462 -10.761045 0 1615517 -10.761045 -10.761045 0.00027185868 0.00056506926 0.00054122395 -0.00029071717 -10.761045 0 Loop time of 1.43668 on 1 procs for 238 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7609981738 -10.7610454198 -10.7610454198 Force two-norm initial, final = 0.0431179 2.55384e-06 Force max component initial, final = 0.028218 1.48363e-06 Final line search alpha, max atom move = 1 1.48363e-06 Iterations, force evaluations = 238 475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2462 | 1.2462 | 1.2462 | 0.0 | 86.74 Neigh | 0.020681 | 0.020681 | 0.020681 | 0.0 | 1.44 Comm | 0.02924 | 0.02924 | 0.02924 | 0.0 | 2.04 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.03 Other | | 0.14 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615517 -10.760572 -10.760572 0.74162295 -10.806999 11.027147 2.0047208 -10.760572 0 1615600 -10.760586 -10.760586 -0.016322668 -0.024398895 -0.021577827 -0.0029912811 -10.760586 0 1615700 -10.760586 -10.760586 -0.0074706228 -0.0013153727 -0.0083958232 -0.012700673 -10.760586 0 1615800 -10.760586 -10.760586 -0.0024588807 0.0012980378 -0.0047053741 -0.0039693058 -10.760586 0 1615900 -10.760586 -10.760586 0.00018599764 0.00030029035 0.00010456052 0.00015314206 -10.760586 0 1615961 -10.760586 -10.760586 -1.2058219e-05 8.2874503e-06 8.3245627e-06 -5.2786669e-05 -10.760586 0 Loop time of 2.61601 on 1 procs for 444 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7605722392 -10.760586072 -10.760586072 Force two-norm initial, final = 0.0409184 1.86684e-07 Force max component initial, final = 0.0289461 1.38563e-07 Final line search alpha, max atom move = 1 1.38563e-07 Iterations, force evaluations = 444 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2905 | 2.2905 | 2.2905 | 0.0 | 87.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06854 | 0.06854 | 0.06854 | 0.0 | 2.62 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.03 Other | | 0.2559 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615961 -10.761877 -10.761877 -1.792888 -0.26843834 0.17070153 -5.2809272 -10.761877 0 1616000 -10.761892 -10.761892 0.46851313 0.45409673 0.57645535 0.3749873 -10.761892 0 1616100 -10.761893 -10.761893 0.0025401226 0.0049987503 0.011115295 -0.0084936779 -10.761893 0 1616200 -10.761893 -10.761893 -0.0050512502 -0.0004321029 -0.0031643323 -0.011557315 -10.761893 0 1616300 -10.761893 -10.761893 -0.0021337053 -0.0022839481 -0.0030684904 -0.0010486773 -10.761893 0 1616400 -10.761893 -10.761893 -0.0018631703 0.0016507973 -0.0035802144 -0.0036600937 -10.761893 0 1616500 -10.761893 -10.761893 0.00010488236 -0.00050256946 0.00038773849 0.00042947806 -10.761893 0 1616509 -10.761893 -10.761893 0.00013047805 4.9002171e-05 0.00028985639 5.2575592e-05 -10.761893 0 Loop time of 3.25122 on 1 procs for 548 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7618767818 -10.7618928721 -10.7618928721 Force two-norm initial, final = 0.014256 8.21486e-07 Force max component initial, final = 0.0138627 7.60823e-07 Final line search alpha, max atom move = 1 7.60823e-07 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.648 | 2.648 | 2.648 | 0.0 | 81.45 Neigh | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.03 Comm | 0.15407 | 0.15407 | 0.15407 | 0.0 | 4.74 Output | 0.041023 | 0.041023 | 0.041023 | 0.0 | 1.26 Modify | 0.017322 | 0.017322 | 0.017322 | 0.0 | 0.53 Other | | 0.3897 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1616509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616509 -10.759737 -10.759737 2.5085798 -12.176289 11.381815 8.3202137 -10.759737 0 1616600 -10.759786 -10.759786 -0.070003308 -0.048470288 0.048117392 -0.20965703 -10.759786 0 1616700 -10.759787 -10.759787 0.012646401 0.016672747 0.02344598 -0.0021795256 -10.759787 0 1616800 -10.759787 -10.759787 0.031317202 0.027328336 0.006243193 0.060380077 -10.759787 0 1616900 -10.759787 -10.759787 0.0024789205 0.012411231 -0.0016567073 -0.0033177621 -10.759787 0 1616994 -10.759787 -10.759787 0.0004631487 0.00045677281 0.00028720624 0.00064546704 -10.759787 0 Loop time of 2.882 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 = -10.7597370714 -10.759786736 -10.759786736 Force two-norm initial, final = 0.0491895 2.5655e-06 Force max component initial, final = 0.0319614 1.69418e-06 Final line search alpha, max atom move = 1 1.69418e-06 Iterations, force evaluations = 485 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5688 | 2.5688 | 2.5688 | 0.0 | 89.13 Neigh | 0.022479 | 0.022479 | 0.022479 | 0.0 | 0.78 Comm | 0.058041 | 0.058041 | 0.058041 | 0.0 | 2.01 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.021285 | 0.021285 | 0.021285 | 0.0 | 0.74 Other | | 0.2112 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616994 -10.756477 -10.756477 4.1659858 -11.180246 10.748996 12.929208 -10.756477 0 1617000 -10.756551 -10.756551 3.3294666 2.9990945 3.8048765 3.1844288 -10.756551 0 1617100 -10.756579 -10.756579 0.26232412 0.58326652 0.24217245 -0.038466611 -10.756579 0 1617200 -10.756579 -10.756579 -0.090593204 -0.09757431 -0.070688981 -0.10351632 -10.756579 0 1617300 -10.756579 -10.756579 -0.00308538 -0.0083122431 -0.020869903 0.019926006 -10.756579 0 1617400 -10.75658 -10.75658 -0.023239654 -0.036953588 -0.026871217 -0.0058941575 -10.75658 0 1617500 -10.75658 -10.75658 0.003612297 0.0041930673 -0.001665059 0.0083088826 -10.75658 0 1617600 -10.75658 -10.75658 0.00037083605 0.0024295152 -0.0010219545 -0.00029505253 -10.75658 0 1617700 -10.75658 -10.75658 0.00021722893 0.00022668107 0.00022922458 0.00019578114 -10.75658 0 1617706 -10.75658 -10.75658 4.8040673e-06 3.6967717e-06 4.8341599e-06 5.8812704e-06 -10.75658 0 Loop time of 4.22677 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7564770321 -10.7565795164 -10.7565795164 Force two-norm initial, final = 0.05364 1.36354e-07 Force max component initial, final = 0.0339405 3.22969e-08 Final line search alpha, max atom move = 0.5 1.61484e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.685 | 3.685 | 3.685 | 0.0 | 87.18 Neigh | 0.0021048 | 0.0021048 | 0.0021048 | 0.0 | 0.05 Comm | 0.16795 | 0.16795 | 0.16795 | 0.0 | 3.97 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0013776 | 0.0013776 | 0.0013776 | 0.0 | 0.03 Other | | 0.37 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 1617706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617706 -10.75286 -10.75286 5.1118305 -9.3033639 9.5140864 15.124769 -10.75286 0 1617800 -10.752984 -10.752984 -0.11717022 0.37297641 -0.18651985 -0.53796723 -10.752984 0 1617900 -10.75299 -10.75299 0.074587508 -0.088651155 0.081285016 0.23112866 -10.75299 0 1618000 -10.75299 -10.75299 -0.025318431 -0.040011743 -0.021266914 -0.014676636 -10.75299 0 1618100 -10.75299 -10.75299 -0.0049732928 -0.010179479 -0.0019254041 -0.0028149953 -10.75299 0 1618200 -10.75299 -10.75299 0.0023243463 0.00024493693 0.0049359724 0.0017921297 -10.75299 0 1618300 -10.75299 -10.75299 -0.00023729555 -0.00044167642 -3.8292996e-05 -0.00023191723 -10.75299 0 1618400 -10.75299 -10.75299 4.9475486e-06 1.9363118e-06 8.3541719e-06 4.5521622e-06 -10.75299 0 1618432 -10.75299 -10.75299 4.3498823e-08 4.4934876e-08 6.4063028e-08 2.1498565e-08 -10.75299 0 Loop time of 4.31667 on 1 procs for 726 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7528604914 -10.7529902789 -10.7529902789 Force two-norm initial, final = 0.053714 1.59988e-09 Force max component initial, final = 0.0397095 4.35193e-10 Final line search alpha, max atom move = 0.5 2.17596e-10 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5942 | 3.5942 | 3.5942 | 0.0 | 83.26 Neigh | 0.045114 | 0.045114 | 0.045114 | 0.0 | 1.05 Comm | 0.12807 | 0.12807 | 0.12807 | 0.0 | 2.97 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 0.03 Other | | 0.5476 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1618432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618432 -10.749458 -10.749458 5.1142154 -7.3424563 7.8577832 14.827319 -10.749458 0 1618500 -10.749569 -10.749569 0.83235996 1.2721856 2.207927 -0.98303273 -10.749569 0 1618600 -10.749576 -10.749576 -0.41046765 -0.4685133 -0.7153701 -0.047519549 -10.749576 0 1618700 -10.749577 -10.749577 0.088464189 0.085944382 0.207639 -0.028190818 -10.749577 0 1618800 -10.749577 -10.749577 -0.003727575 0.02370802 -0.012890976 -0.02199977 -10.749577 0 1618900 -10.749577 -10.749577 0.00013624352 -0.036203503 0.018873011 0.017739223 -10.749577 0 1619000 -10.749577 -10.749577 0.0019540495 0.022256902 -0.011135466 -0.0052592874 -10.749577 0 1619100 -10.749577 -10.749577 -0.0043400245 -0.018998809 0.0066988537 -0.000720118 -10.749577 0 1619200 -10.749577 -10.749577 0.001207673 0.0017879137 0.00030909994 0.0015260052 -10.749577 0 1619300 -10.749577 -10.749577 -0.00077464032 -0.00086689559 0.00022793617 -0.0016849615 -10.749577 0 1619400 -10.749577 -10.749577 6.6590171e-05 -0.0002746967 -6.7702083e-05 0.0005421693 -10.749577 0 1619431 -10.749577 -10.749577 -4.4100201e-06 2.6116672e-05 9.4208876e-07 -4.028882e-05 -10.749577 0 Loop time of 5.96572 on 1 procs for 999 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7494575949 -10.7495774143 -10.7495774143 Force two-norm initial, final = 0.048931 1.8568e-07 Force max component initial, final = 0.0389351 1.05789e-07 Final line search alpha, max atom move = 1 1.05789e-07 Iterations, force evaluations = 999 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9653 | 4.9653 | 4.9653 | 0.0 | 83.23 Neigh | 0.023569 | 0.023569 | 0.023569 | 0.0 | 0.40 Comm | 0.20276 | 0.20276 | 0.20276 | 0.0 | 3.40 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.01 Modify | 0.0019507 | 0.0019507 | 0.0019507 | 0.0 | 0.03 Other | | 0.7718 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1619431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619431 -10.746646 -10.746646 4.2962113 -5.5030631 5.9686486 12.423048 -10.746646 0 1619500 -10.746726 -10.746726 -0.2866732 -0.067796761 -0.22052527 -0.57169756 -10.746726 0 1619600 -10.746729 -10.746729 0.18106172 0.44709102 0.0089074228 0.087186724 -10.746729 0 1619700 -10.74673 -10.74673 0.0024745735 -0.084413608 0.04743773 0.044399599 -10.74673 0 1619800 -10.74673 -10.74673 -0.0056912471 -0.0051763183 -0.0049553221 -0.006942101 -10.74673 0 1619900 -10.74673 -10.74673 0.0059975567 0.013943178 -0.0024067865 0.0064562788 -10.74673 0 1620000 -10.74673 -10.74673 -0.015986894 -0.019816168 -0.0078830881 -0.020261427 -10.74673 0 1620100 -10.74673 -10.74673 0.0015351146 0.0095790058 -0.0072655536 0.0022918916 -10.74673 0 1620200 -10.74673 -10.74673 -0.0012489718 -0.001837555 -0.00054178222 -0.0013675781 -10.74673 0 1620300 -10.74673 -10.74673 0.00010481197 -2.5007865e-05 0.00063197181 -0.00029252803 -10.74673 0 1620315 -10.74673 -10.74673 -0.0004346652 -2.5023633e-05 -0.0010771872 -0.00020178475 -10.74673 0 Loop time of 5.25801 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7466459133 -10.7467299017 -10.7467299017 Force two-norm initial, final = 0.0396934 3.08602e-06 Force max component initial, final = 0.0326274 2.82934e-06 Final line search alpha, max atom move = 1 2.82934e-06 Iterations, force evaluations = 884 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6653 | 4.6653 | 4.6653 | 0.0 | 88.73 Neigh | 0.020701 | 0.020701 | 0.020701 | 0.0 | 0.39 Comm | 0.084287 | 0.084287 | 0.084287 | 0.0 | 1.60 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.01 Modify | 0.001699 | 0.001699 | 0.001699 | 0.0 | 0.03 Other | | 0.4857 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1620315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620315 -10.744648 -10.744648 3.0832549 -3.6716599 4.0213795 8.900045 -10.744648 0 1620400 -10.74469 -10.74469 -0.28005846 -0.22682481 -0.52845358 -0.084896992 -10.74469 0 1620500 -10.744692 -10.744692 -0.04887522 0.092605374 -0.20280625 -0.036424787 -10.744692 0 1620600 -10.744692 -10.744692 -0.016575411 -0.021286053 -0.0027428694 -0.025697311 -10.744692 0 1620700 -10.744692 -10.744692 -0.024842411 -0.013318951 -0.040050072 -0.021158208 -10.744692 0 1620800 -10.744692 -10.744692 0.013668118 0.019966931 0.0063080512 0.014729373 -10.744692 0 1620900 -10.744692 -10.744692 -0.011185207 -0.00084651076 -0.015376978 -0.017332132 -10.744692 0 1621000 -10.744692 -10.744692 0.0011669391 0.0017490417 -0.00035517981 0.0021069554 -10.744692 0 1621100 -10.744692 -10.744692 1.2268636e-05 -0.00017222954 0.00022488641 -1.5850957e-05 -10.744692 0 1621200 -10.744692 -10.744692 -8.764851e-06 -1.146495e-05 -7.1564133e-06 -7.6731899e-06 -10.744692 0 1621294 -10.744692 -10.744692 3.7919655e-06 2.7707559e-06 4.7300833e-06 3.8750574e-06 -10.744692 0 Loop time of 5.80963 on 1 procs for 979 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7446481324 -10.7446918448 -10.7446918448 Force two-norm initial, final = 0.0279329 1.76488e-08 Force max component initial, final = 0.0233783 1.24257e-08 Final line search alpha, max atom move = 1 1.24257e-08 Iterations, force evaluations = 979 1955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9807 | 4.9807 | 4.9807 | 0.0 | 85.73 Neigh | 0.018379 | 0.018379 | 0.018379 | 0.0 | 0.32 Comm | 0.24628 | 0.24628 | 0.24628 | 0.0 | 4.24 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Modify | 0.0019028 | 0.0019028 | 0.0019028 | 0.0 | 0.03 Other | | 0.5621 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1621294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621294 -10.74359 -10.74359 1.8513296 -1.6353974 2.0881919 5.1011943 -10.74359 0 1621300 -10.743599 -10.743599 0.55912343 0.20017853 2.076438 -0.59924621 -10.743599 0 1621400 -10.743604 -10.743604 -0.0012913155 -0.0086607433 -0.0099216311 0.014708428 -10.743604 0 1621500 -10.743604 -10.743604 0.013146815 0.030254648 0.011162129 -0.0019763313 -10.743604 0 1621560 -10.743604 -10.743604 0.00025186514 0.00051424358 3.8816902e-05 0.00020253494 -10.743604 0 Loop time of 1.6038 on 1 procs for 266 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.74358986 -10.7436038703 -10.7436038703 Force two-norm initial, final = 0.0154003 2.07693e-06 Force max component initial, final = 0.0134011 1.35107e-06 Final line search alpha, max atom move = 1 1.35107e-06 Iterations, force evaluations = 266 531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2649 | 1.2649 | 1.2649 | 0.0 | 78.87 Neigh | 0.022591 | 0.022591 | 0.022591 | 0.0 | 1.41 Comm | 0.050379 | 0.050379 | 0.050379 | 0.0 | 3.14 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.03 Other | | 0.2654 | | | 16.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1621560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621560 -10.743537 -10.743537 0.31291377 0.069321444 0.191392 0.67802786 -10.743537 0 1621600 -10.743538 -10.743538 -0.071241379 -0.20471197 -0.052553315 0.043541152 -10.743538 0 1621700 -10.743538 -10.743538 -0.026825431 -0.0030388031 -0.046257027 -0.031180463 -10.743538 0 1621800 -10.743538 -10.743538 -0.027626983 -0.0136364 -0.037575608 -0.03166894 -10.743538 0 1621900 -10.743538 -10.743538 -0.00091260409 0.0016106403 -0.0047656019 0.00041714926 -10.743538 0 1622000 -10.743538 -10.743538 -0.00043707295 -0.00043201804 -0.00040256061 -0.00047664019 -10.743538 0 1622094 -10.743538 -10.743538 2.251032e-05 3.8623384e-05 1.9939836e-05 8.9677396e-06 -10.743538 0 Loop time of 3.1849 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7435368332 -10.7435381587 -10.7435381587 Force two-norm initial, final = 0.00204865 1.17604e-07 Force max component initial, final = 0.00178133 1.01473e-07 Final line search alpha, max atom move = 1 1.01473e-07 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8091 | 2.8091 | 2.8091 | 0.0 | 88.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055655 | 0.055655 | 0.055655 | 0.0 | 1.75 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.03 Other | | 0.3189 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1622094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622094 -10.744489 -10.744489 -1.4110136 1.4733548 -1.6639984 -4.0423973 -10.744489 0 1622100 -10.744496 -10.744496 -0.44342358 -0.55740695 -0.57916336 -0.19370042 -10.744496 0 1622200 -10.744499 -10.744499 0.028882036 -0.22081304 0.042222013 0.26523713 -10.744499 0 1622300 -10.744499 -10.744499 0.0041882394 0.0048728068 0.012336953 -0.0046450418 -10.744499 0 1622400 -10.744499 -10.744499 -0.0069025254 -0.019225536 -0.0060277698 0.0045457298 -10.744499 0 1622481 -10.744499 -10.744499 -0.00018576982 0.0002304863 -0.00084786066 6.0064882e-05 -10.744499 0 Loop time of 2.31412 on 1 procs for 387 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7444893483 -10.744498772 -10.744498772 Force two-norm initial, final = 0.0123586 2.90503e-06 Force max component initial, final = 0.0106204 2.22745e-06 Final line search alpha, max atom move = 1 2.22745e-06 Iterations, force evaluations = 387 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0391 | 2.0391 | 2.0391 | 0.0 | 88.12 Neigh | 0.0021284 | 0.0021284 | 0.0021284 | 0.0 | 0.09 Comm | 0.013883 | 0.013883 | 0.013883 | 0.0 | 0.60 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.021196 | 0.021196 | 0.021196 | 0.0 | 0.92 Other | | 0.2376 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1622481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622481 -10.746385 -10.746385 -2.7994548 3.1437585 -3.4857411 -8.0563818 -10.746385 0 1622500 -10.746417 -10.746417 -0.10072251 0.034352839 0.043533679 -0.38005404 -10.746417 0 1622600 -10.746421 -10.746421 -0.21739737 -0.2481079 0.085406558 -0.48949077 -10.746421 0 1622700 -10.746421 -10.746421 0.021869954 0.010378966 -0.085878322 0.14110922 -10.746421 0 1622800 -10.746422 -10.746422 0.016480581 0.058162121 0.039666739 -0.048387118 -10.746422 0 1622900 -10.746422 -10.746422 0.0037008159 0.0067231149 0.0037896234 0.00058970947 -10.746422 0 1623000 -10.746422 -10.746422 0.00057799077 -0.00077681709 0.00037104129 0.0021397481 -10.746422 0 1623039 -10.746422 -10.746422 -0.00018856543 -0.00023922371 -0.00032102286 -5.4497232e-06 -10.746422 0 Loop time of 3.34338 on 1 procs for 558 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7463853612 -10.7464216739 -10.7464216739 Force two-norm initial, final = 0.0249516 1.12709e-06 Force max component initial, final = 0.021165 8.43302e-07 Final line search alpha, max atom move = 1 8.43302e-07 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.838 | 2.838 | 2.838 | 0.0 | 84.88 Neigh | 0.024637 | 0.024637 | 0.024637 | 0.0 | 0.74 Comm | 0.10156 | 0.10156 | 0.10156 | 0.0 | 3.04 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.03 Other | | 0.3779 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623039 -10.749115 -10.749115 -3.9746784 4.8135316 -5.2704416 -11.467125 -10.749115 0 1623100 -10.749186 -10.749186 -0.41968719 -0.44576003 -0.26395186 -0.5493497 -10.749186 0 1623200 -10.749188 -10.749188 -0.22105211 -0.26663344 -0.31990948 -0.076613407 -10.749188 0 1623300 -10.749189 -10.749189 -0.12335187 -0.065247188 -0.05013476 -0.25467365 -10.749189 0 1623400 -10.74919 -10.74919 -0.041395365 0.097532535 0.082617864 -0.30433649 -10.74919 0 1623500 -10.74919 -10.74919 -0.0027543619 0.0084164401 0.0051482686 -0.021827794 -10.74919 0 1623600 -10.74919 -10.74919 -0.00010547949 0.00077852435 0.00084959548 -0.0019445583 -10.74919 0 1623700 -10.74919 -10.74919 3.4467322e-05 6.8183233e-05 6.1721437e-05 -2.6502705e-05 -10.74919 0 1623768 -10.74919 -10.74919 4.6561258e-08 3.9332244e-06 -4.8297299e-06 1.0361893e-06 -10.74919 0 Loop time of 4.354 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7491154308 -10.7491897573 -10.7491897573 Force two-norm initial, final = 0.0361229 3.11894e-08 Force max component initial, final = 0.0301223 1.26858e-08 Final line search alpha, max atom move = 0.5 6.34289e-09 Iterations, force evaluations = 729 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7224 | 3.7224 | 3.7224 | 0.0 | 85.49 Neigh | 0.046006 | 0.046006 | 0.046006 | 0.0 | 1.06 Comm | 0.27405 | 0.27405 | 0.27405 | 0.0 | 6.29 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0014253 | 0.0014253 | 0.0014253 | 0.0 | 0.03 Other | | 0.3099 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1623768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623768 -10.752475 -10.752475 -4.8033966 6.4816259 -6.9966217 -13.895194 -10.752475 0 1623800 -10.752581 -10.752581 -0.1385723 -0.14534991 -0.11169432 -0.15867267 -10.752581 0 1623900 -10.752586 -10.752586 -0.013350445 -0.022924922 -0.014812304 -0.0023141103 -10.752586 0 1624000 -10.752586 -10.752586 0.040664936 0.025222256 0.042419279 0.054353272 -10.752586 0 1624100 -10.752586 -10.752586 -2.6311477e-05 0.00097927143 -0.00029377215 -0.00076443371 -10.752586 0 1624200 -10.752586 -10.752586 -0.00023980527 -7.3287158e-06 0.00045689923 -0.0011689863 -10.752586 0 1624257 -10.752586 -10.752586 -0.00014298124 0.00027835097 -0.00017109885 -0.00053619584 -10.752586 0 Loop time of 2.94615 on 1 procs for 489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7524754793 -10.7525864252 -10.7525864252 Force two-norm initial, final = 0.0450289 1.68879e-06 Force max component initial, final = 0.0364951 1.40837e-06 Final line search alpha, max atom move = 1 1.40837e-06 Iterations, force evaluations = 489 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4954 | 2.4954 | 2.4954 | 0.0 | 84.70 Neigh | 0.046018 | 0.046018 | 0.046018 | 0.0 | 1.56 Comm | 0.078664 | 0.078664 | 0.078664 | 0.0 | 2.67 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.03 Other | | 0.325 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624257 -10.756125 -10.756125 -5.1117374 8.1090629 -8.6042771 -14.839998 -10.756125 0 1624300 -10.75625 -10.75625 -0.64309541 -0.57226061 -0.7597086 -0.59731701 -10.75625 0 1624400 -10.756253 -10.756253 -0.019450219 -0.11001475 -0.014954911 0.066619001 -10.756253 0 1624500 -10.756253 -10.756253 0.12452306 0.16885159 0.18146428 0.023253302 -10.756253 0 1624600 -10.756254 -10.756254 -0.060203242 -0.019878963 -0.049244929 -0.11148583 -10.756254 0 1624700 -10.756254 -10.756254 -0.006308584 0.031448759 -0.012778252 -0.037596259 -10.756254 0 1624800 -10.756254 -10.756254 -0.0011940788 0.012357613 -0.0077105521 -0.0082292975 -10.756254 0 1624900 -10.756254 -10.756254 -0.00053363854 0.0041129243 -0.0044578996 -0.0012559404 -10.756254 0 1625000 -10.756254 -10.756254 -2.8687738e-06 6.8907581e-05 -3.3346688e-05 -4.4167214e-05 -10.756254 0 1625100 -10.756254 -10.756254 -4.6368999e-05 -0.00011532157 -6.2801861e-05 3.9016436e-05 -10.756254 0 1625200 -10.756254 -10.756254 -1.7352836e-05 -6.3674542e-06 -3.0239851e-05 -1.5451204e-05 -10.756254 0 1625300 -10.756254 -10.756254 -1.6951082e-06 -9.9427734e-07 -2.616623e-06 -1.4744242e-06 -10.756254 0 1625323 -10.756254 -10.756254 -1.2985343e-06 -9.8009863e-07 -1.0385885e-06 -1.8769159e-06 -10.756254 0 Loop time of 6.34727 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7561245628 -10.7562536936 -10.7562536936 Force two-norm initial, final = 0.0506108 6.25607e-09 Force max component initial, final = 0.0389699 4.92911e-09 Final line search alpha, max atom move = 1 4.92911e-09 Iterations, force evaluations = 1066 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4662 | 5.4662 | 5.4662 | 0.0 | 86.12 Neigh | 0.024672 | 0.024672 | 0.024672 | 0.0 | 0.39 Comm | 0.24185 | 0.24185 | 0.24185 | 0.0 | 3.81 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.01 Modify | 0.0020871 | 0.0020871 | 0.0020871 | 0.0 | 0.03 Other | | 0.6121 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625323 -10.759541 -10.759541 -4.5837994 9.8411059 -9.9609003 -13.631604 -10.759541 0 1625400 -10.759652 -10.759652 0.3360253 0.4853271 0.18295242 0.33979637 -10.759652 0 1625500 -10.759653 -10.759653 -0.038783203 -0.01813282 -0.077855417 -0.020361372 -10.759653 0 1625600 -10.759653 -10.759653 0.0016571827 -0.0024008788 0.004949358 0.0024230688 -10.759653 0 1625700 -10.759653 -10.759653 0.00095022121 0.0030859167 -0.00048162849 0.00024637543 -10.759653 0 1625800 -10.759653 -10.759653 -0.00034371345 0.00067772389 -0.0018055793 9.6715123e-05 -10.759653 0 1625900 -10.759653 -10.759653 -3.9686796e-06 2.4462814e-06 -3.6339367e-06 -1.0718383e-05 -10.759653 0 1626000 -10.759653 -10.759653 2.3298802e-05 3.0554667e-05 1.4860261e-05 2.4481477e-05 -10.759653 0 1626030 -10.759653 -10.759653 -8.0962365e-10 1.7969301e-09 -1.1636677e-08 7.4108756e-09 -10.759653 0 Loop time of 4.25794 on 1 procs for 707 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7595405619 -10.7596533622 -10.7596533622 Force two-norm initial, final = 0.051963 9.63004e-10 Force max component initial, final = 0.0357901 1.86836e-10 Final line search alpha, max atom move = 0.5 9.34178e-11 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.609 | 3.609 | 3.609 | 0.0 | 84.76 Neigh | 0.0063813 | 0.0063813 | 0.0063813 | 0.0 | 0.15 Comm | 0.18471 | 0.18471 | 0.18471 | 0.0 | 4.34 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 0.03 Other | | 0.4562 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 1626030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626030 -10.762029 -10.762029 -2.934833 11.66841 -10.885065 -9.5878442 -10.762029 0 1626100 -10.762089 -10.762089 0.17751241 0.18060639 0.079842365 0.27208847 -10.762089 0 1626200 -10.762091 -10.762091 -0.1081663 -0.09102162 -0.14570678 -0.087770508 -10.762091 0 1626300 -10.762091 -10.762091 0.038855505 0.00014433983 0.21662987 -0.1002077 -10.762091 0 1626400 -10.762091 -10.762091 -0.0023870341 -0.0019188443 -0.010238737 0.0049964787 -10.762091 0 1626500 -10.762091 -10.762091 -0.003524746 -0.0049862907 0.0013933104 -0.0069812578 -10.762091 0 1626600 -10.762091 -10.762091 -0.0014614005 -0.0013772834 -0.0015880659 -0.0014188521 -10.762091 0 1626666 -10.762091 -10.762091 -3.756034e-06 0.00012776754 -0.00063972774 0.00050069209 -10.762091 0 Loop time of 3.79461 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7620288056 -10.7620912974 -10.7620912974 Force two-norm initial, final = 0.049223 2.26306e-06 Force max component initial, final = 0.0306307 1.67959e-06 Final line search alpha, max atom move = 1 1.67959e-06 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.231 | 3.231 | 3.231 | 0.0 | 85.15 Neigh | 0.0021701 | 0.0021701 | 0.0021701 | 0.0 | 0.06 Comm | 0.10413 | 0.10413 | 0.10413 | 0.0 | 2.74 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 0.03 Other | | 0.4559 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 1626666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626666 -10.762736 -10.762736 -0.89479514 11.224987 -11.283997 -2.625375 -10.762736 0 1626700 -10.762751 -10.762751 0.040777644 0.023281293 -0.16215806 0.2612097 -10.762751 0 1626800 -10.762752 -10.762752 0.016313747 0.081243612 0.053316151 -0.085618521 -10.762752 0 1626900 -10.762752 -10.762752 -0.03921848 -0.14803848 -0.079930809 0.11031385 -10.762752 0 1627000 -10.762752 -10.762752 -0.0017835286 -0.039653188 -0.021911014 0.056213617 -10.762752 0 1627100 -10.762752 -10.762752 0.0018515941 0.0022394141 -0.0003976942 0.0037130626 -10.762752 0 1627200 -10.762752 -10.762752 -1.2377819e-05 -5.1456173e-05 -2.8409296e-05 4.2732013e-05 -10.762752 0 1627284 -10.762752 -10.762752 -1.563584e-05 -3.560057e-05 8.3326515e-06 -1.9639603e-05 -10.762752 0 Loop time of 3.70364 on 1 procs for 618 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7627360587 -10.7627520578 -10.7627520578 Force two-norm initial, final = 0.0423998 1.11896e-07 Force max component initial, final = 0.0296187 9.34155e-08 Final line search alpha, max atom move = 1 9.34155e-08 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1351 | 3.1351 | 3.1351 | 0.0 | 84.65 Neigh | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.03 Comm | 0.14034 | 0.14034 | 0.14034 | 0.0 | 3.79 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.062435 | 0.062435 | 0.062435 | 0.0 | 1.69 Other | | 0.3645 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 1627284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627284 -10.760903 -10.760903 2.4565043 10.8593 -10.971882 7.4820942 -10.760903 0 1627300 -10.760942 -10.760942 -0.36409058 -0.12022598 -1.0720509 0.10000517 -10.760942 0 1627400 -10.760946 -10.760946 -0.16410719 -0.043623088 -0.28524773 -0.16345075 -10.760946 0 1627500 -10.760946 -10.760946 -0.011719611 -0.041436503 0.0052360254 0.0010416443 -10.760946 0 1627600 -10.760946 -10.760946 0.0019583177 0.048314257 -0.0094281047 -0.033011199 -10.760946 0 1627700 -10.760946 -10.760946 0.0026448898 -0.0077308388 -0.0016558185 0.017321327 -10.760946 0 1627800 -10.760946 -10.760946 4.2838245e-05 0.00012933972 3.5268542e-05 -3.609353e-05 -10.760946 0 1627900 -10.760946 -10.760946 -4.0870826e-07 -4.002214e-07 -8.3797206e-07 1.2068685e-08 -10.760946 0 1628000 -10.760946 -10.760946 5.2241703e-09 2.0733132e-09 1.031746e-09 1.2567452e-08 -10.760946 0 1628081 -10.760946 -10.760946 1.1236339e-09 1.0260131e-09 1.0215855e-09 1.3233032e-09 -10.760946 0 Loop time of 4.82635 on 1 procs for 797 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7609027353 -10.7609464626 -10.7609464626 Force two-norm initial, final = 0.0453001 5.85043e-12 Force max component initial, final = 0.0287986 3.4732e-12 Final line search alpha, max atom move = 1 3.4732e-12 Iterations, force evaluations = 797 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0804 | 4.0804 | 4.0804 | 0.0 | 84.54 Neigh | 0.038062 | 0.038062 | 0.038062 | 0.0 | 0.79 Comm | 0.26081 | 0.26081 | 0.26081 | 0.0 | 5.40 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0015419 | 0.0015419 | 0.0015419 | 0.0 | 0.03 Other | | 0.4453 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 1628081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628081 -10.756212 -10.756212 6.4245099 9.5877301 -9.7495747 19.435374 -10.756212 0 1628100 -10.756397 -10.756397 0.35720586 0.28864039 0.46618384 0.31679334 -10.756397 0 1628200 -10.756424 -10.756424 -0.45957013 -0.31017801 -0.30439463 -0.76413775 -10.756424 0 1628300 -10.756424 -10.756424 -0.053420644 -0.044872542 -0.042849813 -0.072539577 -10.756424 0 1628400 -10.756424 -10.756424 -0.0094002859 -0.0081313802 -0.0080369491 -0.012032528 -10.756424 0 1628500 -10.756424 -10.756424 0.0037269821 -0.0074725386 0.0042842136 0.014369271 -10.756424 0 1628518 -10.756424 -10.756424 0.00043546174 0.0004523461 0.00012378818 0.00073025094 -10.756424 0 Loop time of 2.64242 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7562123214 -10.7564239645 -10.7564239645 Force two-norm initial, final = 0.0635251 2.92217e-06 Force max component initial, final = 0.0510172 1.91669e-06 Final line search alpha, max atom move = 1 1.91669e-06 Iterations, force evaluations = 437 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2599 | 2.2599 | 2.2599 | 0.0 | 85.52 Neigh | 0.0043843 | 0.0043843 | 0.0043843 | 0.0 | 0.17 Comm | 0.072881 | 0.072881 | 0.072881 | 0.0 | 2.76 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.03 Other | | 0.3042 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1628518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628518 -10.748981 -10.748981 9.9925959 7.3008067 -8.3689702 31.045951 -10.748981 0 1628600 -10.749465 -10.749465 0.01702137 -0.34409357 0.74008541 -0.34492773 -10.749465 0 1628700 -10.749477 -10.749477 0.19455337 0.98490244 -0.18109664 -0.22014568 -10.749477 0 1628800 -10.749479 -10.749479 0.10723705 0.055316746 0.3094484 -0.043053997 -10.749479 0 1628900 -10.74948 -10.74948 0.0097650425 0.049570082 -0.0070688158 -0.013206138 -10.74948 0 1629000 -10.74948 -10.74948 0.014936019 -0.0034460635 -0.10208341 0.15033753 -10.74948 0 1629100 -10.74948 -10.74948 0.0010600355 0.0020951764 0.00081753363 0.00026739636 -10.74948 0 1629159 -10.74948 -10.74948 0.00017688123 0.00064190176 0.00049205065 -0.00060330873 -10.74948 0 Loop time of 3.91477 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7489809609 -10.7494796625 -10.7494796625 Force two-norm initial, final = 0.0885932 2.81798e-06 Force max component initial, final = 0.0815115 1.68584e-06 Final line search alpha, max atom move = 1 1.68584e-06 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2411 | 3.2411 | 3.2411 | 0.0 | 82.79 Neigh | 0.11002 | 0.11002 | 0.11002 | 0.0 | 2.81 Comm | 0.097036 | 0.097036 | 0.097036 | 0.0 | 2.48 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.021699 | 0.021699 | 0.021699 | 0.0 | 0.55 Other | | 0.4447 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 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 : 1629159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629159 -10.740043 -10.740043 12.984335 4.8872097 -6.3586475 40.424442 -10.740043 0 1629200 -10.7408 -10.7408 -0.36686497 -1.2448162 0.73428926 -0.59006802 -10.7408 0 1629300 -10.740844 -10.740844 0.19650199 0.10717121 0.69322555 -0.21089079 -10.740844 0 1629400 -10.740845 -10.740845 0.033799973 -0.05777506 0.14411894 0.015056039 -10.740845 0 1629500 -10.740846 -10.740846 0.030458487 0.00054775419 -0.013851144 0.10467885 -10.740846 0 1629600 -10.740846 -10.740846 0.0013296967 -0.0010889829 0.0029596407 0.0021184323 -10.740846 0 1629700 -10.740846 -10.740846 0.00023463514 2.8670307e-05 0.0011533117 -0.00047807665 -10.740846 0 1629780 -10.740846 -10.740846 -0.00011921722 -0.00013491311 0.00017647102 -0.00039920956 -10.740846 0 Loop time of 3.82685 on 1 procs for 621 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7400426277 -10.740846082 -10.740846082 Force two-norm initial, final = 0.1109 2.00056e-06 Force max component initial, final = 0.10617 1.04832e-06 Final line search alpha, max atom move = 1 1.04832e-06 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1695 | 3.1695 | 3.1695 | 0.0 | 82.82 Neigh | 0.10911 | 0.10911 | 0.10911 | 0.0 | 2.85 Comm | 0.1906 | 0.1906 | 0.1906 | 0.0 | 4.98 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.021606 | 0.021606 | 0.021606 | 0.0 | 0.56 Other | | 0.3358 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 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 : 1629780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629780 -10.730393 -10.730393 14.633874 2.3135083 -4.5434316 46.131544 -10.730393 0 1629800 -10.731281 -10.731281 -0.67904975 -0.67116685 -2.2893989 0.92341654 -10.731281 0 1629900 -10.731396 -10.731396 0.17949633 1.0312696 -0.18647307 -0.30630759 -10.731396 0 1630000 -10.731399 -10.731399 -0.042853966 0.46115522 -0.56529776 -0.024419358 -10.731399 0 1630100 -10.731401 -10.731401 0.045329577 0.18315133 -0.30247052 0.25530792 -10.731401 0 1630200 -10.731401 -10.731401 -0.028087623 -0.10114132 0.02269977 -0.005821318 -10.731401 0 1630300 -10.731401 -10.731401 0.0083886548 0.03675407 -0.010030195 -0.0015579098 -10.731401 0 1630400 -10.731401 -10.731401 0.0026005004 0.0099106745 0.012454528 -0.014563702 -10.731401 0 1630500 -10.731401 -10.731401 0.00063906908 0.014718346 -0.0017410841 -0.011060055 -10.731401 0 1630600 -10.731401 -10.731401 -0.0019229292 -0.0024930708 -0.0041800552 0.00090433854 -10.731401 0 1630700 -10.731401 -10.731401 -0.00019750959 -0.00033457145 -0.00033778642 7.9829092e-05 -10.731401 0 1630709 -10.731401 -10.731401 2.4394826e-05 1.8164086e-05 4.6023363e-05 8.9970281e-06 -10.731401 0 Loop time of 5.68916 on 1 procs for 929 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7303930197 -10.7314012743 -10.7314012743 Force two-norm initial, final = 0.124931 1.41356e-07 Force max component initial, final = 0.121214 1.20996e-07 Final line search alpha, max atom move = 1 1.20996e-07 Iterations, force evaluations = 929 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7396 | 4.7396 | 4.7396 | 0.0 | 83.31 Neigh | 0.13145 | 0.13145 | 0.13145 | 0.0 | 2.31 Comm | 0.19786 | 0.19786 | 0.19786 | 0.0 | 3.48 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.01 Modify | 0.0018115 | 0.0018115 | 0.0018115 | 0.0 | 0.03 Other | | 0.6181 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1630709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630709 -10.720848 -10.720848 15.175025 0.19963027 -2.8438516 48.169296 -10.720848 0 1630800 -10.721918 -10.721918 -0.24521768 0.23379846 0.34269099 -1.3121425 -10.721918 0 1630900 -10.72192 -10.72192 -0.11145425 0.061584421 -0.035240672 -0.36070649 -10.72192 0 1631000 -10.72192 -10.72192 0.028952393 0.049397649 -0.018571501 0.056031032 -10.72192 0 1631100 -10.72192 -10.72192 -0.0086667743 -0.048324739 -0.015869538 0.038193954 -10.72192 0 1631200 -10.72192 -10.72192 -0.013280254 -0.016998501 -0.017397863 -0.0054443984 -10.72192 0 1631300 -10.72192 -10.72192 0.0044933346 0.0046853134 0.0057621603 0.0030325301 -10.72192 0 1631400 -10.72192 -10.72192 -0.00013250288 -7.9345081e-05 0.00024270653 -0.00056087008 -10.72192 0 1631422 -10.72192 -10.72192 -2.3416582e-05 -0.0001723699 -0.0003847154 0.00048683555 -10.72192 0 Loop time of 4.38743 on 1 procs for 713 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7208475098 -10.7219200278 -10.7219200278 Force two-norm initial, final = 0.129878 1.73096e-06 Force max component initial, final = 0.126636 1.27976e-06 Final line search alpha, max atom move = 1 1.27976e-06 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7306 | 3.7306 | 3.7306 | 0.0 | 85.03 Neigh | 0.098215 | 0.098215 | 0.098215 | 0.0 | 2.24 Comm | 0.16941 | 0.16941 | 0.16941 | 0.0 | 3.86 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.021935 | 0.021935 | 0.021935 | 0.0 | 0.50 Other | | 0.3671 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631422 -10.711942 -10.711942 14.563614 -1.3149222 -2.0360188 47.041784 -10.711942 0 1631500 -10.712936 -10.712936 -2.7222585 -1.2992263 -3.1444709 -3.7230784 -10.712936 0 1631600 -10.712951 -10.712951 0.033168566 -0.27292105 0.1508688 0.22155795 -10.712951 0 1631700 -10.712951 -10.712951 0.083987284 0.10389917 0.1482066 -0.00014392116 -10.712951 0 1631800 -10.712951 -10.712951 0.087894245 -0.097339096 0.15545176 0.20557007 -10.712951 0 1631900 -10.712951 -10.712951 0.0041864463 0.024360718 0.0090695289 -0.020870908 -10.712951 0 1631971 -10.712951 -10.712951 -0.00011073846 -0.00014690424 3.4806029e-05 -0.00022011716 -10.712951 0 Loop time of 3.35762 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 = -10.7119419214 -10.7129512205 -10.7129512205 Force two-norm initial, final = 0.126761 1.08565e-06 Force max component initial, final = 0.123745 5.78986e-07 Final line search alpha, max atom move = 1 5.78986e-07 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.821 | 2.821 | 2.821 | 0.0 | 84.02 Neigh | 0.11286 | 0.11286 | 0.11286 | 0.0 | 3.36 Comm | 0.077455 | 0.077455 | 0.077455 | 0.0 | 2.31 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.03 Other | | 0.345 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 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 : 1631971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631971 -10.703947 -10.703947 13.435018 -2.2173994 -1.3228439 43.845296 -10.703947 0 1632000 -10.704744 -10.704744 -0.43903624 -0.71527492 -0.16213411 -0.4396997 -10.704744 0 1632100 -10.704804 -10.704804 0.23373863 -0.044205632 -0.41527747 1.160699 -10.704804 0 1632200 -10.70482 -10.70482 0.025546697 0.029260152 -0.063631877 0.11101182 -10.70482 0 1632300 -10.70482 -10.70482 -0.019384763 -0.067345053 -0.033923026 0.043113791 -10.70482 0 1632400 -10.70482 -10.70482 -0.0017340039 -0.00074010731 -0.0027209 -0.0017410044 -10.70482 0 1632500 -10.70482 -10.70482 9.4159758e-05 -5.7653145e-05 0.00029187638 4.8256038e-05 -10.70482 0 1632600 -10.70482 -10.70482 0.00017787036 -6.6086452e-06 0.00024429394 0.00029592578 -10.70482 0 1632631 -10.70482 -10.70482 -0.00020460555 -0.00015715962 -0.0002019898 -0.00025466723 -10.70482 0 Loop time of 4.00732 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7039467976 -10.7048198731 -10.7048198731 Force two-norm initial, final = 0.118177 9.52785e-07 Force max component initial, final = 0.115405 6.70283e-07 Final line search alpha, max atom move = 1 6.70283e-07 Iterations, force evaluations = 660 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.354 | 3.354 | 3.354 | 0.0 | 83.70 Neigh | 0.070852 | 0.070852 | 0.070852 | 0.0 | 1.77 Comm | 0.15887 | 0.15887 | 0.15887 | 0.0 | 3.96 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0013375 | 0.0013375 | 0.0013375 | 0.0 | 0.03 Other | | 0.422 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1632631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632631 -10.696985 -10.696985 11.738449 -3.1618417 -0.86902847 39.246218 -10.696985 0 1632700 -10.697674 -10.697674 0.18623939 0.22786667 0.080581435 0.25027007 -10.697674 0 1632800 -10.697684 -10.697684 0.024447795 0.024967038 0.017968756 0.030407591 -10.697684 0 1632900 -10.697686 -10.697686 -0.049040382 -0.10759573 0.16702926 -0.20655468 -10.697686 0 1633000 -10.697687 -10.697687 0.0071997301 0.00084444287 0.018250306 0.0025044411 -10.697687 0 1633100 -10.697687 -10.697687 0.0030512135 0.0083462877 -0.0022030084 0.0030103611 -10.697687 0 1633200 -10.697687 -10.697687 0.0025705091 0.0081818329 -0.0024518283 0.0019815228 -10.697687 0 1633300 -10.697687 -10.697687 0.0011250284 0.0038587701 -0.00060333389 0.00011964905 -10.697687 0 1633400 -10.697687 -10.697687 -0.00069502568 -0.00132336 -0.00064217625 -0.00011954079 -10.697687 0 1633500 -10.697687 -10.697687 -2.8552911e-05 -2.0918002e-05 -0.00012586008 6.1119346e-05 -10.697687 0 1633535 -10.697687 -10.697687 -1.0909611e-05 -1.2415632e-05 -5.011357e-06 -1.5301842e-05 -10.697687 0 Loop time of 5.51966 on 1 procs for 904 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6969854496 -10.6976872045 -10.6976872045 Force two-norm initial, final = 0.10595 5.42024e-08 Force max component initial, final = 0.103359 4.02984e-08 Final line search alpha, max atom move = 1 4.02984e-08 Iterations, force evaluations = 904 1807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7874 | 4.7874 | 4.7874 | 0.0 | 86.73 Neigh | 0.11729 | 0.11729 | 0.11729 | 0.0 | 2.12 Comm | 0.15166 | 0.15166 | 0.15166 | 0.0 | 2.75 Output | 0.020727 | 0.020727 | 0.020727 | 0.0 | 0.38 Modify | 0.022101 | 0.022101 | 0.022101 | 0.0 | 0.40 Other | | 0.4204 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1633535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633535 -10.691085 -10.691085 10.567232 -2.6314712 -0.53550136 34.86867 -10.691085 0 1633600 -10.69161 -10.69161 0.092459964 -1.441119 1.3475302 0.37096873 -10.69161 0 1633700 -10.691627 -10.691627 0.21280885 -0.39691135 1.1753173 -0.13997943 -10.691627 0 1633800 -10.691631 -10.691631 0.081180472 -0.11495481 0.3070212 0.05147503 -10.691631 0 1633900 -10.691632 -10.691632 0.084814772 0.23195439 -0.057200817 0.079690739 -10.691632 0 1634000 -10.691632 -10.691632 -0.027312177 -0.091995618 0.044258843 -0.034199755 -10.691632 0 1634100 -10.691632 -10.691632 -0.00063157719 -0.00083709623 -0.00028449811 -0.00077313722 -10.691632 0 1634200 -10.691632 -10.691632 -0.00039987529 0.00046165603 -0.0015129345 -0.00014834737 -10.691632 0 1634241 -10.691632 -10.691632 2.8886205e-09 -1.6955888e-06 1.5118805e-06 1.923742e-07 -10.691632 0 Loop time of 4.33754 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6910846041 -10.6916320711 -10.6916320711 Force two-norm initial, final = 0.0940208 3.0996e-08 Force max component initial, final = 0.0918799 7.40973e-09 Final line search alpha, max atom move = 0.5 3.70487e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6455 | 3.6455 | 3.6455 | 0.0 | 84.05 Neigh | 0.080879 | 0.080879 | 0.080879 | 0.0 | 1.86 Comm | 0.21059 | 0.21059 | 0.21059 | 0.0 | 4.86 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.00 Modify | 0.0013599 | 0.0013599 | 0.0013599 | 0.0 | 0.03 Other | | 0.399 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 1634241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634241 -10.686247 -10.686247 8.9229034 -2.4233307 0.101213 29.090828 -10.686247 0 1634300 -10.686631 -10.686631 -0.045443252 -0.13254326 -0.17017176 0.16638527 -10.686631 0 1634400 -10.68664 -10.68664 0.052694244 0.018984834 0.042085988 0.097011909 -10.68664 0 1634500 -10.68664 -10.68664 -0.033599807 0.051950177 -0.05985203 -0.092897569 -10.68664 0 1634600 -10.68664 -10.68664 0.0076569472 0.0084065756 0.0063424691 0.0082217969 -10.68664 0 1634700 -10.68664 -10.68664 0.0017632075 0.0013635931 0.0020181903 0.0019078391 -10.68664 0 1634745 -10.68664 -10.68664 3.450348e-05 3.6095388e-05 4.5965117e-05 2.1449935e-05 -10.68664 0 Loop time of 3.05987 on 1 procs for 504 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6862467679 -10.6866398633 -10.6866398633 Force two-norm initial, final = 0.0785113 2.33294e-07 Force max component initial, final = 0.0766932 1.21226e-07 Final line search alpha, max atom move = 1 1.21226e-07 Iterations, force evaluations = 504 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4193 | 2.4193 | 2.4193 | 0.0 | 79.07 Neigh | 0.073084 | 0.073084 | 0.073084 | 0.0 | 2.39 Comm | 0.17376 | 0.17376 | 0.17376 | 0.0 | 5.68 Output | 0.020534 | 0.020534 | 0.020534 | 0.0 | 0.67 Modify | 0.021293 | 0.021293 | 0.021293 | 0.0 | 0.70 Other | | 0.3519 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 22 Dangerous builds = 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 : 1634745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634745 -10.682394 -10.682394 6.8071851 -2.4603227 0.10571703 22.776161 -10.682394 0 1634800 -10.682628 -10.682628 0.11433728 0.99542484 0.019327427 -0.67174041 -10.682628 0 1634900 -10.682639 -10.682639 0.50721026 0.027652027 0.71059263 0.78338613 -10.682639 0 1635000 -10.682643 -10.682643 -0.044696406 -0.35797447 -0.0259534 0.24983865 -10.682643 0 1635100 -10.682643 -10.682643 0.091943586 0.016450005 0.14635079 0.11302997 -10.682643 0 1635200 -10.682644 -10.682644 -0.028189957 -0.024962784 -0.025442507 -0.034164581 -10.682644 0 1635300 -10.682644 -10.682644 -0.00022018232 -0.0035099558 0.0061322558 -0.003282847 -10.682644 0 1635400 -10.682644 -10.682644 0.0034390464 0.0092974013 0.0014454857 -0.00042574784 -10.682644 0 1635498 -10.682644 -10.682644 4.7180624e-05 -9.888811e-05 0.00013881936 0.00010161062 -10.682644 0 Loop time of 4.56894 on 1 procs for 753 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6823943656 -10.6826436013 -10.6826436013 Force two-norm initial, final = 0.0616678 5.41903e-07 Force max component initial, final = 0.0600717 3.66241e-07 Final line search alpha, max atom move = 1 3.66241e-07 Iterations, force evaluations = 753 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9025 | 3.9025 | 3.9025 | 0.0 | 85.41 Neigh | 0.053165 | 0.053165 | 0.053165 | 0.0 | 1.16 Comm | 0.10117 | 0.10117 | 0.10117 | 0.0 | 2.21 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.02187 | 0.02187 | 0.02187 | 0.0 | 0.48 Other | | 0.49 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 23 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 : 1635498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635498 -10.679429 -10.679429 5.1902316 -2.0201261 0.12904266 17.461778 -10.679429 0 1635500 -10.679437 -10.679437 0.25608092 1.2373889 1.2034976 -1.6726437 -10.679437 0 1635600 -10.679577 -10.679577 0.60197292 0.74059229 -0.029116683 1.0944432 -10.679577 0 1635700 -10.679578 -10.679578 0.045041235 0.06178171 0.023854379 0.049487615 -10.679578 0 1635800 -10.679578 -10.679578 0.010998033 0.0228826 0.013551602 -0.0034401038 -10.679578 0 1635900 -10.679578 -10.679578 -0.029573271 -0.024741331 -0.030604398 -0.033374084 -10.679578 0 1636000 -10.679578 -10.679578 -0.0012117536 -0.0024631298 -0.0021230959 0.00095096477 -10.679578 0 1636100 -10.679578 -10.679578 5.5695531e-05 -0.0012415917 -0.00068715427 0.0020958326 -10.679578 0 1636200 -10.679578 -10.679578 5.9866379e-05 1.8400262e-05 3.8985319e-05 0.00012221356 -10.679578 0 1636300 -10.679578 -10.679578 -8.6748794e-06 -3.1325052e-05 1.7681321e-05 -1.2380907e-05 -10.679578 0 1636313 -10.679578 -10.679578 -1.7589544e-07 2.0379167e-06 5.1783312e-07 -3.0834361e-06 -10.679578 0 Loop time of 4.92752 on 1 procs for 815 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6794289431 -10.6795781373 -10.6795781373 Force two-norm initial, final = 0.0473278 1.04898e-08 Force max component initial, final = 0.0460708 8.13535e-09 Final line search alpha, max atom move = 1 8.13535e-09 Iterations, force evaluations = 815 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0819 | 4.0819 | 4.0819 | 0.0 | 82.84 Neigh | 0.069013 | 0.069013 | 0.069013 | 0.0 | 1.40 Comm | 0.17653 | 0.17653 | 0.17653 | 0.0 | 3.58 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0016184 | 0.0016184 | 0.0016184 | 0.0 | 0.03 Other | | 0.5982 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 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 : 1636313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636313 -10.67732 -10.67732 3.8366472 -1.3112946 0.12329828 12.697938 -10.67732 0 1636400 -10.677399 -10.677399 0.14871324 0.19381238 0.17585166 0.076475671 -10.677399 0 1636500 -10.677399 -10.677399 0.022444957 0.0069445064 0.041375824 0.01901454 -10.677399 0 1636600 -10.677399 -10.677399 0.0012223335 -0.0022492178 0.0037595698 0.0021566487 -10.677399 0 1636700 -10.677399 -10.677399 0.0030073352 -0.0026573025 0.0011094842 0.010569824 -10.677399 0 1636797 -10.677399 -10.677399 0.00031184962 0.00094513877 -0.00010681528 9.7225376e-05 -10.677399 0 Loop time of 2.89943 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 = -10.6773198653 -10.6773988842 -10.6773988842 Force two-norm initial, final = 0.0343567 2.5427e-06 Force max component initial, final = 0.0335109 2.49484e-06 Final line search alpha, max atom move = 1 2.49484e-06 Iterations, force evaluations = 484 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4325 | 2.4325 | 2.4325 | 0.0 | 83.90 Neigh | 0.024754 | 0.024754 | 0.024754 | 0.0 | 0.85 Comm | 0.18067 | 0.18067 | 0.18067 | 0.0 | 6.23 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.03 Other | | 0.2604 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 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 : 1636797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636797 -10.676035 -10.676035 2.4400744 -0.61045097 0.16226244 7.7684118 -10.676035 0 1636800 -10.676037 -10.676037 2.4028841 1.2589311 0.63163365 5.3180875 -10.676037 0 1636900 -10.676064 -10.676064 -0.088947647 -0.021013616 -0.0090923945 -0.23673693 -10.676064 0 1637000 -10.676064 -10.676064 0.038096158 -0.020488907 -0.042689979 0.17746736 -10.676064 0 1637100 -10.676065 -10.676065 -0.21871952 -0.26811129 -0.21172835 -0.1763189 -10.676065 0 1637200 -10.676065 -10.676065 0.039393974 0.032296302 0.07824896 0.0076366604 -10.676065 0 1637300 -10.676065 -10.676065 0.0032690347 0.0027862289 0.0063286999 0.00069217519 -10.676065 0 1637400 -10.676065 -10.676065 4.8019758e-06 6.6818595e-06 7.0988453e-06 6.2522257e-07 -10.676065 0 1637485 -10.676065 -10.676065 -2.2912682e-07 -4.4192945e-07 6.2291868e-08 -3.0774289e-07 -10.676065 0 Loop time of 4.12255 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6760347432 -10.6760652474 -10.6760652474 Force two-norm initial, final = 0.0209843 2.11828e-09 Force max component initial, final = 0.0205056 1.16668e-09 Final line search alpha, max atom move = 1 1.16668e-09 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4583 | 3.4583 | 3.4583 | 0.0 | 83.89 Neigh | 0.0043049 | 0.0043049 | 0.0043049 | 0.0 | 0.10 Comm | 0.14303 | 0.14303 | 0.14303 | 0.0 | 3.47 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.042099 | 0.042099 | 0.042099 | 0.0 | 1.02 Other | | 0.4746 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 Neighbor list builds = 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 : 1637485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637485 -10.675565 -10.675565 1.166537 0.23719994 0.22952864 3.0328824 -10.675565 0 1637500 -10.67557 -10.67557 0.26768713 0.11566446 0.23029087 0.45710605 -10.67557 0 1637600 -10.675571 -10.675571 -0.024150653 -0.073631779 -0.038248146 0.039427966 -10.675571 0 1637700 -10.675571 -10.675571 -0.025521229 -0.03907389 -0.0092824776 -0.02820732 -10.675571 0 1637800 -10.675571 -10.675571 -0.018828043 0.035366394 -0.0022461361 -0.089604388 -10.675571 0 1637900 -10.675571 -10.675571 -0.0011880248 -0.0012121425 -0.00067222249 -0.0016797094 -10.675571 0 1638000 -10.675571 -10.675571 0.0012283542 0.001238412 0.00013554725 0.0023111032 -10.675571 0 1638083 -10.675571 -10.675571 -6.1362753e-05 0.00014158259 -1.3441535e-05 -0.00031222931 -10.675571 0 Loop time of 3.57825 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6755653493 -10.6755709189 -10.6755709189 Force two-norm initial, final = 0.00824151 9.11737e-07 Force max component initial, final = 0.00800666 8.24281e-07 Final line search alpha, max atom move = 1 8.24281e-07 Iterations, force evaluations = 598 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9744 | 2.9744 | 2.9744 | 0.0 | 83.13 Neigh | 0.022587 | 0.022587 | 0.022587 | 0.0 | 0.63 Comm | 0.13975 | 0.13975 | 0.13975 | 0.0 | 3.91 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.03 Other | | 0.4401 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 Neighbor list builds = 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 : 1638083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638083 -10.675892 -10.675892 -0.76044849 -0.18834261 -0.12217106 -1.9708318 -10.675892 0 1638100 -10.675895 -10.675895 -0.0177275 -0.01011942 -0.022792361 -0.020270718 -10.675895 0 1638200 -10.675895 -10.675895 -0.0085429084 -0.060387796 -0.035666862 0.070425933 -10.675895 0 1638300 -10.675895 -10.675895 -0.019339186 0.015046242 -0.014283302 -0.058780499 -10.675895 0 1638400 -10.675895 -10.675895 -0.0061902962 -0.057236271 -0.0095723863 0.048237769 -10.675895 0 1638500 -10.675895 -10.675895 -0.0010542714 0.008224125 -0.0017162372 -0.009670702 -10.675895 0 1638600 -10.675895 -10.675895 4.8121523e-05 0.00017415136 -9.2686975e-05 6.2900186e-05 -10.675895 0 1638652 -10.675895 -10.675895 3.9500572e-05 0.00011835163 -2.2354428e-05 2.250451e-05 -10.675895 0 Loop time of 3.3972 on 1 procs for 569 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6758924606 -10.67589532 -10.67589532 Force two-norm initial, final = 0.00538083 3.23779e-07 Force max component initial, final = 0.0052032 3.1245e-07 Final line search alpha, max atom move = 1 3.1245e-07 Iterations, force evaluations = 569 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9181 | 2.9181 | 2.9181 | 0.0 | 85.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10185 | 0.10185 | 0.10185 | 0.0 | 3.00 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.021581 | 0.021581 | 0.021581 | 0.0 | 0.64 Other | | 0.3554 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638652 -10.677034 -10.677034 -2.173766 0.26377872 -0.18835506 -6.5967217 -10.677034 0 1638700 -10.677056 -10.677056 -0.072463472 0.14614932 -0.42128987 0.057750135 -10.677056 0 1638800 -10.677057 -10.677057 0.094072034 0.15102153 0.14533346 -0.01413889 -10.677057 0 1638900 -10.677058 -10.677058 0.033595233 0.027551165 0.073149186 8.5348303e-05 -10.677058 0 1639000 -10.677058 -10.677058 0.02741069 0.060121703 0.012364485 0.0097458835 -10.677058 0 1639100 -10.677058 -10.677058 -0.0034211385 -0.0035550489 -0.0021832851 -0.0045250816 -10.677058 0 1639200 -10.677058 -10.677058 0.00039155932 7.4684087e-05 0.00032560418 0.00077438968 -10.677058 0 1639219 -10.677058 -10.677058 -0.00050940037 -0.00080127687 -0.0011594865 0.00043256221 -10.677058 0 Loop time of 3.39633 on 1 procs for 567 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6770344312 -10.6770577608 -10.6770577608 Force two-norm initial, final = 0.0177869 3.94801e-06 Force max component initial, final = 0.0174154 3.06073e-06 Final line search alpha, max atom move = 1 3.06073e-06 Iterations, force evaluations = 567 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9393 | 2.9393 | 2.9393 | 0.0 | 86.54 Neigh | 0.022638 | 0.022638 | 0.022638 | 0.0 | 0.67 Comm | 0.073324 | 0.073324 | 0.073324 | 0.0 | 2.16 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.017437 | 0.017437 | 0.017437 | 0.0 | 0.51 Other | | 0.3435 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 Neighbor list builds = 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 : 1639219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639219 -10.678998 -10.678998 -3.3481562 1.0721563 -0.091216376 -11.025408 -10.678998 0 1639300 -10.679062 -10.679062 0.11243034 -0.12637769 0.37474531 0.088923411 -10.679062 0 1639400 -10.679063 -10.679063 -0.0026913178 -0.043874986 -0.053768343 0.089569376 -10.679063 0 1639500 -10.679063 -10.679063 0.01173305 0.04059739 0.018685527 -0.024083768 -10.679063 0 1639600 -10.679063 -10.679063 0.00057955424 0.0013890196 -0.00083061841 0.0011802616 -10.679063 0 1639700 -10.679063 -10.679063 -0.0009983202 -0.00072505664 0.00040272487 -0.0026726288 -10.679063 0 1639705 -10.679063 -10.679063 3.1447901e-05 0.00044418426 -0.00010963432 -0.00024020624 -10.679063 0 Loop time of 2.9222 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 = -10.6789983186 -10.6790628359 -10.6790628359 Force two-norm initial, final = 0.0298148 1.91689e-06 Force max component initial, final = 0.0291038 1.17228e-06 Final line search alpha, max atom move = 1 1.17228e-06 Iterations, force evaluations = 486 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5906 | 2.5906 | 2.5906 | 0.0 | 88.65 Neigh | 0.043972 | 0.043972 | 0.043972 | 0.0 | 1.50 Comm | 0.099086 | 0.099086 | 0.099086 | 0.0 | 3.39 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.03 Other | | 0.1874 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 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 : 1639705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639705 -10.68181 -10.68181 -4.7064521 1.493161 -0.10249101 -15.510026 -10.68181 0 1639800 -10.681936 -10.681936 -0.38960927 -0.29204539 -0.68563697 -0.19114546 -10.681936 0 1639900 -10.681938 -10.681938 -0.1121047 -0.20528067 -0.24164908 0.11061563 -10.681938 0 1640000 -10.681938 -10.681938 0.053810648 -0.029209141 0.081521849 0.10911924 -10.681938 0 1640100 -10.681939 -10.681939 0.0054453927 0.004400171 -0.0032967864 0.015232793 -10.681939 0 1640200 -10.681939 -10.681939 0.027807552 0.0085683787 0.049166913 0.025687365 -10.681939 0 1640300 -10.681939 -10.681939 0.00023454088 0.0016032488 -0.0010258188 0.00012619257 -10.681939 0 1640400 -10.681939 -10.681939 2.8070332e-05 -8.4849319e-06 1.4405888e-05 7.829004e-05 -10.681939 0 1640500 -10.681939 -10.681939 4.0959434e-06 9.5796198e-06 1.7318225e-07 2.5350282e-06 -10.681939 0 1640504 -10.681939 -10.681939 3.9177421e-06 6.532106e-06 7.1072393e-06 -1.886119e-06 -10.681939 0 Loop time of 4.78468 on 1 procs for 799 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6818099698 -10.6819387414 -10.6819387414 Force two-norm initial, final = 0.0419317 3.61658e-08 Force max component initial, final = 0.0409342 1.87532e-08 Final line search alpha, max atom move = 1 1.87532e-08 Iterations, force evaluations = 799 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9544 | 3.9544 | 3.9544 | 0.0 | 82.65 Neigh | 0.064647 | 0.064647 | 0.064647 | 0.0 | 1.35 Comm | 0.24924 | 0.24924 | 0.24924 | 0.0 | 5.21 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0015578 | 0.0015578 | 0.0015578 | 0.0 | 0.03 Other | | 0.5146 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 Neighbor list builds = 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 : 1640504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640504 -10.685515 -10.685515 -6.0628225 1.847618 -0.092804823 -19.943281 -10.685515 0 1640600 -10.68573 -10.68573 -0.076726523 -0.017998731 -0.12431377 -0.087867072 -10.68573 0 1640700 -10.68573 -10.68573 -0.11286565 -0.1297128 -0.2138041 0.0049199442 -10.68573 0 1640800 -10.685731 -10.685731 -0.0059609833 -0.0035320257 -0.034252274 0.01990135 -10.685731 0 1640900 -10.685731 -10.685731 -0.0043180925 -0.027620002 0.030203247 -0.015537522 -10.685731 0 1641000 -10.685731 -10.685731 -0.00073614155 -0.00048497427 -0.0014449539 -0.0002784965 -10.685731 0 1641056 -10.685731 -10.685731 -0.00026356314 -0.00037384375 0.00031612312 -0.00073296879 -10.685731 0 Loop time of 3.30058 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6855153295 -10.6857308899 -10.6857308899 Force two-norm initial, final = 0.0538951 2.33291e-06 Force max component initial, final = 0.0526208 1.93393e-06 Final line search alpha, max atom move = 1 1.93393e-06 Iterations, force evaluations = 552 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9431 | 2.9431 | 2.9431 | 0.0 | 89.17 Neigh | 0.048311 | 0.048311 | 0.048311 | 0.0 | 1.46 Comm | 0.10173 | 0.10173 | 0.10173 | 0.0 | 3.08 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.03 Other | | 0.2062 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 1641056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641056 -10.690165 -10.690165 -7.412194 2.1107775 -0.04713586 -24.300224 -10.690165 0 1641100 -10.690477 -10.690477 0.16905911 0.24796262 0.088489007 0.1707257 -10.690477 0 1641200 -10.690489 -10.690489 0.034044642 0.12210302 0.16233587 -0.18230496 -10.690489 0 1641300 -10.690489 -10.690489 0.029894868 0.13527181 -0.020170161 -0.025417046 -10.690489 0 1641400 -10.690489 -10.690489 0.0066348876 -0.00069859319 0.018837255 0.0017660013 -10.690489 0 1641474 -10.690489 -10.690489 0.00087362375 0.0011661371 0.00018879504 0.0012659391 -10.690489 0 Loop time of 2.5243 on 1 procs for 418 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6901646689 -10.6904891745 -10.6904891745 Force two-norm initial, final = 0.0656333 4.73227e-06 Force max component initial, final = 0.0640953 3.33907e-06 Final line search alpha, max atom move = 1 3.33907e-06 Iterations, force evaluations = 418 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3181 | 2.3181 | 2.3181 | 0.0 | 91.83 Neigh | 0.029893 | 0.029893 | 0.029893 | 0.0 | 1.18 Comm | 0.015718 | 0.015718 | 0.015718 | 0.0 | 0.62 Output | 0.016534 | 0.016534 | 0.016534 | 0.0 | 0.65 Modify | 0.041768 | 0.041768 | 0.041768 | 0.0 | 1.65 Other | | 0.1022 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 1641474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641474 -10.695804 -10.695804 -8.7355081 2.2461951 0.05478236 -28.507502 -10.695804 0 1641500 -10.696218 -10.696218 4.1486844 5.7163959 0.89246489 5.8371924 -10.696218 0 1641600 -10.696263 -10.696263 -0.1447883 -0.19781426 0.14436805 -0.38091868 -10.696263 0 1641700 -10.696264 -10.696264 -0.12682647 -0.067963858 -0.21117779 -0.10133777 -10.696264 0 1641800 -10.696264 -10.696264 -0.0036859425 0.00063124303 0.00096289589 -0.012651966 -10.696264 0 1641900 -10.696264 -10.696264 -0.0016282018 -0.0021708806 -0.0063057487 0.0035920238 -10.696264 0 1642000 -10.696264 -10.696264 -0.0017425357 -0.0016929951 -0.0029175136 -0.00061709838 -10.696264 0 1642100 -10.696264 -10.696264 -0.0012592684 -0.00093181545 -7.3436958e-05 -0.0027725527 -10.696264 0 1642180 -10.696264 -10.696264 -1.8267067e-07 -2.9579221e-07 -1.8232469e-07 -6.989512e-08 -10.696264 0 Loop time of 4.2377 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6958041434 -10.6962641134 -10.6962641134 Force two-norm initial, final = 0.0769462 3.4915e-08 Force max component initial, final = 0.0751623 7.27274e-09 Final line search alpha, max atom move = 0.5 3.63637e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5217 | 3.5217 | 3.5217 | 0.0 | 83.10 Neigh | 0.049211 | 0.049211 | 0.049211 | 0.0 | 1.16 Comm | 0.08705 | 0.08705 | 0.08705 | 0.0 | 2.05 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.0013628 | 0.0013628 | 0.0013628 | 0.0 | 0.03 Other | | 0.5782 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 16 Dangerous builds = 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 : 1642180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642180 -10.702506 -10.702506 -10.055422 2.5492353 0.10420031 -32.8197 -10.702506 0 1642200 -10.703011 -10.703011 -2.1563021 -6.064428 -2.2428495 1.8383712 -10.703011 0 1642300 -10.703109 -10.703109 0.05217075 -0.066627998 0.11269713 0.11044312 -10.703109 0 1642400 -10.703111 -10.703111 0.26330655 0.02271278 0.074163055 0.69304382 -10.703111 0 1642500 -10.703111 -10.703111 0.035659512 -0.031851345 -0.0088365095 0.14766639 -10.703111 0 1642600 -10.703112 -10.703112 0.035499165 0.097044793 0.072561218 -0.063108515 -10.703112 0 1642700 -10.703112 -10.703112 0.0021796768 -0.00078386848 -0.0012835831 0.0086064819 -10.703112 0 1642800 -10.703112 -10.703112 0.00039050198 0.00057699538 0.0014453079 -0.00085079738 -10.703112 0 1642834 -10.703112 -10.703112 0.00012984028 -0.00050682923 0.00037512799 0.00052122207 -10.703112 0 Loop time of 3.98121 on 1 procs for 654 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7025056019 -10.7031122679 -10.7031122679 Force two-norm initial, final = 0.0885419 2.18499e-06 Force max component initial, final = 0.0864906 1.37361e-06 Final line search alpha, max atom move = 1 1.37361e-06 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0584 | 3.0584 | 3.0584 | 0.0 | 76.82 Neigh | 0.11609 | 0.11609 | 0.11609 | 0.0 | 2.92 Comm | 0.22036 | 0.22036 | 0.22036 | 0.0 | 5.53 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.03 Other | | 0.5848 | | | 14.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642834 -10.710255 -10.710255 -11.257888 1.8272639 0.5197841 -36.120711 -10.710255 0 1642900 -10.710989 -10.710989 -0.37618537 -0.29023362 -0.34283846 -0.49548404 -10.710989 0 1643000 -10.711003 -10.711003 -0.0028655737 0.0011871863 -0.0046416541 -0.0051422533 -10.711003 0 1643100 -10.711003 -10.711003 -0.0048288454 -0.0073628216 0.019857238 -0.026980953 -10.711003 0 1643200 -10.711003 -10.711003 0.00057838421 0.0014762268 -0.00024767076 0.00050659658 -10.711003 0 1643300 -10.711003 -10.711003 -0.00027680395 -0.00042923764 -0.00051110458 0.00010993037 -10.711003 0 1643400 -10.711003 -10.711003 -4.2466595e-05 -7.226575e-06 -5.5894345e-05 -6.4278864e-05 -10.711003 0 1643500 -10.711003 -10.711003 -3.0300688e-07 1.0370966e-06 2.9688234e-07 -2.2429996e-06 -10.711003 0 1643545 -10.711003 -10.711003 2.8219042e-10 -2.6159342e-09 4.4664749e-09 -1.0039695e-09 -10.711003 0 Loop time of 4.31443 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7102550418 -10.7110029926 -10.7110029926 Force two-norm initial, final = 0.0973248 1.01174e-10 Force max component initial, final = 0.095139 1.87775e-11 Final line search alpha, max atom move = 0.5 9.38877e-12 Iterations, force evaluations = 711 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7137 | 3.7137 | 3.7137 | 0.0 | 86.08 Neigh | 0.092062 | 0.092062 | 0.092062 | 0.0 | 2.13 Comm | 0.12416 | 0.12416 | 0.12416 | 0.0 | 2.88 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.0013905 | 0.0013905 | 0.0013905 | 0.0 | 0.03 Other | | 0.3828 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 28 Dangerous builds = 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 : 1643545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643545 -10.718913 -10.718913 -11.781259 1.3957343 1.2864328 -38.025945 -10.718913 0 1643600 -10.719748 -10.719748 1.8207779 2.6901639 2.5264649 0.24570478 -10.719748 0 1643700 -10.719773 -10.719773 -0.12240638 0.035409595 -0.30001148 -0.10261726 -10.719773 0 1643800 -10.719775 -10.719775 0.013159024 -0.05071395 -0.079379842 0.16957086 -10.719775 0 1643900 -10.719775 -10.719775 -0.0039672645 -0.0036435947 -0.0043089216 -0.0039492771 -10.719775 0 1644000 -10.719775 -10.719775 -0.0066111372 -0.0076960959 -0.0093783818 -0.002758934 -10.719775 0 1644100 -10.719775 -10.719775 0.003960113 0.004034941 0.0048733609 0.002972037 -10.719775 0 1644200 -10.719775 -10.719775 -0.00055082135 -0.00061807734 -0.00054548541 -0.00048890132 -10.719775 0 1644251 -10.719775 -10.719775 -9.0196437e-07 -1.4950939e-06 -2.0268049e-06 8.1600568e-07 -10.719775 0 Loop time of 4.29632 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7189133446 -10.7197745845 -10.7197745845 Force two-norm initial, final = 0.102515 2.94164e-07 Force max component initial, final = 0.100099 5.56924e-08 Final line search alpha, max atom move = 0.5 2.78462e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6106 | 3.6106 | 3.6106 | 0.0 | 84.04 Neigh | 0.095638 | 0.095638 | 0.095638 | 0.0 | 2.23 Comm | 0.18173 | 0.18173 | 0.18173 | 0.0 | 4.23 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 0.03 Other | | 0.4068 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 34 Dangerous builds = 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 : 1644251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644251 -10.728211 -10.728211 -12.294793 0.32503772 2.0660668 -39.275484 -10.728211 0 1644300 -10.729088 -10.729088 2.5828018 3.9295022 1.153103 2.6658001 -10.729088 0 1644400 -10.729126 -10.729126 0.20632722 -0.35919236 1.4417752 -0.46360116 -10.729126 0 1644500 -10.729135 -10.729135 0.15201556 -0.2349579 -0.0076352234 0.6986398 -10.729135 0 1644600 -10.729138 -10.729138 0.069785147 0.25542678 0.14987169 -0.19594303 -10.729138 0 1644700 -10.729138 -10.729138 -0.079149642 -0.047998103 -0.13709908 -0.052351744 -10.729138 0 1644800 -10.729138 -10.729138 0.044523167 -0.00429093 0.068861161 0.068999269 -10.729138 0 1644900 -10.729138 -10.729138 -0.017376974 -0.013316284 -0.011388918 -0.02742572 -10.729138 0 1645000 -10.729138 -10.729138 0.016922445 0.032261681 0.007705941 0.010799713 -10.729138 0 1645100 -10.729138 -10.729138 0.00077552104 0.0016199022 -0.00078315495 0.0014898159 -10.729138 0 1645200 -10.729138 -10.729138 -0.00061913883 -0.00038392518 -0.0011862061 -0.00028728522 -10.729138 0 1645253 -10.729138 -10.729138 1.5347211e-05 4.5219832e-05 -0.00015335488 0.00015417668 -10.729138 0 Loop time of 6.05866 on 1 procs for 1002 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.728211446 -10.7291384406 -10.7291384406 Force two-norm initial, final = 0.105913 1.20081e-06 Force max component initial, final = 0.103328 4.05651e-07 Final line search alpha, max atom move = 1 4.05651e-07 Iterations, force evaluations = 1002 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2027 | 5.2027 | 5.2027 | 0.0 | 85.87 Neigh | 0.14116 | 0.14116 | 0.14116 | 0.0 | 2.33 Comm | 0.21276 | 0.21276 | 0.21276 | 0.0 | 3.51 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.01 Modify | 0.022364 | 0.022364 | 0.022364 | 0.0 | 0.37 Other | | 0.4793 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 1645253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645253 -10.73769 -10.73769 -12.079009 -1.2358848 3.4350213 -38.436163 -10.73769 0 1645300 -10.738549 -10.738549 4.3107537 2.1320659 5.3731399 5.4270553 -10.738549 0 1645400 -10.738578 -10.738578 -0.61650656 -0.36507208 -1.1288482 -0.35559938 -10.738578 0 1645500 -10.738584 -10.738584 0.020596889 -0.18353512 -0.30574513 0.55107091 -10.738584 0 1645600 -10.738588 -10.738588 0.49695873 0.68703419 0.63379141 0.17005059 -10.738588 0 1645700 -10.738592 -10.738592 0.003824957 0.029254102 0.04530613 -0.06308536 -10.738592 0 1645800 -10.738592 -10.738592 -0.055792805 -0.099578378 -0.080855725 0.013055687 -10.738592 0 1645900 -10.738592 -10.738592 0.038796459 0.045586076 0.057596205 0.013207097 -10.738592 0 1646000 -10.738592 -10.738592 0.00041451135 -0.006351634 -0.0026607609 0.010255929 -10.738592 0 1646100 -10.738592 -10.738592 1.0796698e-05 5.2593557e-05 -1.7744251e-05 -2.4592113e-06 -10.738592 0 1646200 -10.738592 -10.738592 7.4299679e-06 1.9415365e-06 1.3846767e-05 6.5015997e-06 -10.738592 0 1646274 -10.738592 -10.738592 1.2514766e-08 -2.9049168e-07 3.3278723e-08 2.9475726e-07 -10.738592 0 Loop time of 6.10472 on 1 procs for 1021 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7376895903 -10.7385921802 -10.7385921802 Force two-norm initial, final = 0.103977 1.30405e-09 Force max component initial, final = 0.101061 7.75106e-10 Final line search alpha, max atom move = 1 7.75106e-10 Iterations, force evaluations = 1021 2041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2106 | 5.2106 | 5.2106 | 0.0 | 85.35 Neigh | 0.097004 | 0.097004 | 0.097004 | 0.0 | 1.59 Comm | 0.23292 | 0.23292 | 0.23292 | 0.0 | 3.82 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.01 Modify | 0.0019999 | 0.0019999 | 0.0019999 | 0.0 | 0.03 Other | | 0.5618 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646274 -10.746654 -10.746654 -11.216999 -3.3227212 4.7200923 -35.048369 -10.746654 0 1646300 -10.747291 -10.747291 2.8705389 1.470341 -0.028335399 7.1696111 -10.747291 0 1646400 -10.747397 -10.747397 -0.43259846 -1.1448623 -0.27897921 0.12604608 -10.747397 0 1646500 -10.747405 -10.747405 0.022200965 0.086664813 0.09615213 -0.11621405 -10.747405 0 1646600 -10.747405 -10.747405 0.0015152194 0.011912755 -0.023110091 0.015742994 -10.747405 0 1646700 -10.747405 -10.747405 0.02479511 0.0093211066 0.03754875 0.027515473 -10.747405 0 1646800 -10.747405 -10.747405 -0.0011944751 -0.0094319245 -0.0071597287 0.013008228 -10.747405 0 1646900 -10.747405 -10.747405 -0.00079847583 -0.0007062565 -0.00099310732 -0.00069606368 -10.747405 0 1646976 -10.747405 -10.747405 -8.3040588e-05 -0.00018945956 -2.1935946e-05 -3.7726255e-05 -10.747405 0 Loop time of 4.36078 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7466538861 -10.7474048156 -10.7474048156 Force two-norm initial, final = 0.0956508 8.92072e-07 Force max component initial, final = 0.0921028 4.97605e-07 Final line search alpha, max atom move = 1 4.97605e-07 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8882 | 3.8882 | 3.8882 | 0.0 | 89.16 Neigh | 0.21209 | 0.21209 | 0.21209 | 0.0 | 4.86 Comm | 0.084891 | 0.084891 | 0.084891 | 0.0 | 1.95 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0013297 | 0.0013297 | 0.0013297 | 0.0 | 0.03 Other | | 0.174 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 63 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 : 1646976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646976 -10.754207 -10.754207 -9.0315395 -5.4941146 6.8685626 -28.469066 -10.754207 0 1647000 -10.754655 -10.754655 -0.19364681 -0.17204502 1.0609602 -1.4698556 -10.754655 0 1647100 -10.754711 -10.754711 0.12487763 0.20394274 0.17036265 0.00032749606 -10.754711 0 1647200 -10.754713 -10.754713 -0.001062449 0.010941877 -0.0044842102 -0.0096450139 -10.754713 0 1647300 -10.754713 -10.754713 1.4182214e-05 -0.00019227703 0.00095326862 -0.00071844495 -10.754713 0 1647400 -10.754713 -10.754713 -0.0012823202 -0.004709094 -0.0019680777 0.0028302112 -10.754713 0 1647500 -10.754713 -10.754713 0.00048250776 0.00044392849 0.00051740111 0.00048619367 -10.754713 0 1647578 -10.754713 -10.754713 -5.5120211e-05 -5.2698853e-05 -7.906437e-05 -3.3597409e-05 -10.754713 0 Loop time of 3.64931 on 1 procs for 602 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7542070995 -10.7547126554 -10.7547126554 Force two-norm initial, final = 0.080157 2.84286e-07 Force max component initial, final = 0.0747785 2.0757e-07 Final line search alpha, max atom move = 1 2.0757e-07 Iterations, force evaluations = 602 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2255 | 3.2255 | 3.2255 | 0.0 | 88.39 Neigh | 0.065865 | 0.065865 | 0.065865 | 0.0 | 1.80 Comm | 0.099801 | 0.099801 | 0.099801 | 0.0 | 2.73 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.03 Other | | 0.2568 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1647578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647578 -10.759495 -10.759495 -6.3914873 -8.1165992 8.5874269 -19.64529 -10.759495 0 1647600 -10.759707 -10.759707 -1.3617177 -0.46591177 -2.5084233 -1.1108179 -10.759707 0 1647700 -10.759735 -10.759735 0.096532469 0.18243762 0.30012931 -0.19296951 -10.759735 0 1647800 -10.759735 -10.759735 -0.014370269 -0.041291106 -0.032640869 0.030821167 -10.759735 0 1647900 -10.759735 -10.759735 5.5513658e-05 0.00022635031 0.00021241655 -0.00027222589 -10.759735 0 1648000 -10.759735 -10.759735 -9.7764195e-05 -0.00030314013 -0.00085779315 0.0008676407 -10.759735 0 1648036 -10.759735 -10.759735 4.5310639e-05 3.8554745e-05 9.017288e-05 7.2042911e-06 -10.759735 0 Loop time of 2.73387 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 = -10.7594947181 -10.759734799 -10.759734799 Force two-norm initial, final = 0.0614024 3.66554e-07 Force max component initial, final = 0.0515833 2.36662e-07 Final line search alpha, max atom move = 1 2.36662e-07 Iterations, force evaluations = 458 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3215 | 2.3215 | 2.3215 | 0.0 | 84.92 Neigh | 0.067948 | 0.067948 | 0.067948 | 0.0 | 2.49 Comm | 0.057448 | 0.057448 | 0.057448 | 0.0 | 2.10 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.03 Other | | 0.2859 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648036 -10.762015 -10.762015 -3.0723417 -10.12359 10.222906 -9.3163407 -10.762015 0 1648100 -10.762077 -10.762077 -0.19512343 -0.27118992 -0.20176219 -0.11241817 -10.762077 0 1648200 -10.762077 -10.762077 -0.035641668 -0.0290778 -0.059218214 -0.018628988 -10.762077 0 1648300 -10.762077 -10.762077 -0.0061282902 -0.020918386 -0.012656222 0.015189738 -10.762077 0 1648400 -10.762077 -10.762077 -0.00011160274 -0.0004304344 6.0499138e-05 3.5127043e-05 -10.762077 0 1648500 -10.762077 -10.762077 0.0016312279 0.0011893418 0.0021578121 0.0015465297 -10.762077 0 1648592 -10.762077 -10.762077 3.7898643e-05 -3.6038627e-07 -4.4108193e-05 0.00015816451 -10.762077 0 Loop time of 3.31861 on 1 procs for 556 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7620147632 -10.7620772125 -10.7620772125 Force two-norm initial, final = 0.0453871 4.93888e-07 Force max component initial, final = 0.0268366 4.15227e-07 Final line search alpha, max atom move = 1 4.15227e-07 Iterations, force evaluations = 556 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7409 | 2.7409 | 2.7409 | 0.0 | 82.59 Neigh | 0.0031984 | 0.0031984 | 0.0031984 | 0.0 | 0.10 Comm | 0.12183 | 0.12183 | 0.12183 | 0.0 | 3.67 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.00 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.03 Other | | 0.4514 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1648592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648592 -10.761864 -10.761864 0.29675692 -11.19967 11.218423 0.87151772 -10.761864 0 1648600 -10.761875 -10.761875 0.43083848 0.38163019 0.36504368 0.54584158 -10.761875 0 1648700 -10.761876 -10.761876 -0.0081074217 -0.01993337 0.00046069337 -0.0048495885 -10.761876 0 1648800 -10.761876 -10.761876 7.2554522e-05 0.00013079559 0.0013069537 -0.0012200857 -10.761876 0 1648900 -10.761876 -10.761876 -9.2470617e-06 5.7842683e-05 -5.4068795e-05 -3.1515073e-05 -10.761876 0 1649000 -10.761876 -10.761876 7.0275796e-06 1.4305971e-06 1.2743905e-05 6.908237e-06 -10.761876 0 1649100 -10.761876 -10.761876 -1.7535967e-06 6.5155045e-06 -1.0369507e-05 -1.4067878e-06 -10.761876 0 1649200 -10.761876 -10.761876 -6.3951207e-08 -9.069073e-08 5.850076e-08 -1.5966365e-07 -10.761876 0 1649300 -10.761876 -10.761876 -1.5474528e-09 5.3460631e-09 -1.9016959e-09 -8.0867257e-09 -10.761876 0 1649340 -10.761876 -10.761876 8.532291e-09 1.434784e-08 7.3402241e-09 3.9088086e-09 -10.761876 0 Loop time of 4.41026 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7618637225 -10.7618764764 -10.7618764764 Force two-norm initial, final = 0.0417076 4.42172e-11 Force max component initial, final = 0.0294469 3.76723e-11 Final line search alpha, max atom move = 1 3.76723e-11 Iterations, force evaluations = 748 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7907 | 3.7907 | 3.7907 | 0.0 | 85.95 Neigh | 0.021411 | 0.021411 | 0.021411 | 0.0 | 0.49 Comm | 0.18126 | 0.18126 | 0.18126 | 0.0 | 4.11 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0014853 | 0.0014853 | 0.0014853 | 0.0 | 0.03 Other | | 0.4152 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1649340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649340 -10.762305 -10.762305 -0.59336075 -0.08845793 0.053927136 -1.7455515 -10.762305 0 1649400 -10.762307 -10.762307 -0.0012211925 -0.005935363 -0.001762773 0.0040345583 -10.762307 0 1649500 -10.762307 -10.762307 0.0019385841 0.0033421308 0.0017468925 0.00072672896 -10.762307 0 1649600 -10.762307 -10.762307 -0.00053337891 -4.2624898e-05 -0.00046340072 -0.0010941111 -10.762307 0 1649699 -10.762307 -10.762307 -1.7483446e-08 7.8783858e-07 -2.90357e-07 -5.4993192e-07 -10.762307 0 Loop time of 2.12031 on 1 procs for 359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7623048251 -10.7623065722 -10.7623065722 Force two-norm initial, final = 0.00471223 3.11522e-08 Force max component initial, final = 0.00458189 6.8358e-09 Final line search alpha, max atom move = 0.5 3.4179e-09 Iterations, force evaluations = 359 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9704 | 1.9704 | 1.9704 | 0.0 | 92.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069722 | 0.069722 | 0.069722 | 0.0 | 3.29 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.03 Other | | 0.07945 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649699 -10.760206 -10.760206 2.3351296 -12.25418 11.483213 7.7763551 -10.760206 0 1649700 -10.760217 -10.760217 -2.9453649 -2.8312646 -1.7902898 -4.2145403 -10.760217 0 1649800 -10.760252 -10.760252 0.046836259 -0.001254155 0.016691172 0.12507176 -10.760252 0 1649900 -10.760252 -10.760252 0.026321863 -0.0038503466 0.053450191 0.029365746 -10.760252 0 1650000 -10.760252 -10.760252 0.038065605 0.049429278 0.084624908 -0.019857371 -10.760252 0 1650100 -10.760252 -10.760252 -0.0066890153 -0.0053579743 -0.0031718006 -0.011537271 -10.760252 0 1650200 -10.760252 -10.760252 -0.0071613625 -0.0017978651 0.0041309653 -0.023817188 -10.760252 0 1650300 -10.760252 -10.760252 0.013566846 0.012218245 0.014357811 0.014124483 -10.760252 0 1650400 -10.760252 -10.760252 -0.0038044737 -0.0088488807 -0.0067882244 0.004223684 -10.760252 0 1650500 -10.760252 -10.760252 -0.00055892341 -0.00074147562 8.101525e-05 -0.0010163099 -10.760252 0 1650581 -10.760252 -10.760252 0.00024955249 0.00017509529 0.00022482136 0.00034874082 -10.760252 0 Loop time of 5.27063 on 1 procs for 882 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.760206036 -10.760252168 -10.760252168 Force two-norm initial, final = 0.0488506 1.81638e-06 Force max component initial, final = 0.0321653 9.1534e-07 Final line search alpha, max atom move = 1 9.1534e-07 Iterations, force evaluations = 882 1761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2615 | 4.2615 | 4.2615 | 0.0 | 80.85 Neigh | 0.003201 | 0.003201 | 0.003201 | 0.0 | 0.06 Comm | 0.24758 | 0.24758 | 0.24758 | 0.0 | 4.70 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.018067 | 0.018067 | 0.018067 | 0.0 | 0.34 Other | | 0.74 | | | 14.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1650581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650581 -10.756984 -10.756984 4.0092981 -11.51965 10.858031 12.689513 -10.756984 0 1650600 -10.757074 -10.757074 1.1593137 1.39214 0.75457165 1.3312295 -10.757074 0 1650700 -10.757086 -10.757086 0.034048596 0.1207248 0.025758443 -0.044337459 -10.757086 0 1650800 -10.757086 -10.757086 0.038997773 0.10736218 0.062218476 -0.052587335 -10.757086 0 1650900 -10.757086 -10.757086 0.032122179 0.010033231 0.050154427 0.036178878 -10.757086 0 1651000 -10.757086 -10.757086 -0.004334024 -0.013924534 0.011872674 -0.010950212 -10.757086 0 1651100 -10.757086 -10.757086 0.00014001817 -9.6117072e-05 -5.505763e-05 0.0005712292 -10.757086 0 1651200 -10.757086 -10.757086 2.0604237e-06 2.4299938e-06 -1.2715704e-06 5.0228476e-06 -10.757086 0 1651262 -10.757086 -10.757086 -1.2255462e-06 -5.5432733e-09 -1.9925833e-06 -1.6785119e-06 -10.757086 0 Loop time of 4.05587 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.756983975 -10.7570862213 -10.7570862213 Force two-norm initial, final = 0.0538707 6.8621e-09 Force max component initial, final = 0.0333105 5.2303e-09 Final line search alpha, max atom move = 1 5.2303e-09 Iterations, force evaluations = 681 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2555 | 3.2555 | 3.2555 | 0.0 | 80.27 Neigh | 0.023603 | 0.023603 | 0.023603 | 0.0 | 0.58 Comm | 0.18345 | 0.18345 | 0.18345 | 0.0 | 4.52 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.017662 | 0.017662 | 0.017662 | 0.0 | 0.44 Other | | 0.5754 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 1651262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651262 -10.753403 -10.753403 4.8602689 -9.6020421 9.5797911 14.603058 -10.753403 0 1651300 -10.753515 -10.753515 -0.30600979 0.59909542 -1.4570331 -0.060091722 -10.753515 0 1651400 -10.753525 -10.753525 -0.37562466 -0.68109794 0.065923292 -0.51169933 -10.753525 0 1651500 -10.753528 -10.753528 -0.072302233 -0.036741063 -0.42819442 0.24802879 -10.753528 0 1651600 -10.753528 -10.753528 -0.036282293 -0.015296704 -0.022267348 -0.071282826 -10.753528 0 1651700 -10.753528 -10.753528 0.0083885988 -0.014545103 -0.0315447 0.0712556 -10.753528 0 1651800 -10.753528 -10.753528 -0.0024061784 -0.0012430476 -0.0025194043 -0.0034560834 -10.753528 0 1651900 -10.753528 -10.753528 0.00021934217 0.00021887436 0.00037430213 6.4850028e-05 -10.753528 0 1652000 -10.753528 -10.753528 0.00015440232 0.00018258226 0.00017580777 0.00010481694 -10.753528 0 1652100 -10.753528 -10.753528 -3.301027e-06 -1.0785144e-05 -7.143242e-07 1.5963874e-06 -10.753528 0 1652200 -10.753528 -10.753528 7.0290793e-10 4.4674507e-09 8.7257514e-10 -3.2313021e-09 -10.753528 0 1652226 -10.753528 -10.753528 -1.3327907e-09 -1.7034941e-10 2.1861905e-09 -6.0142131e-09 -10.753528 0 Loop time of 5.74668 on 1 procs for 964 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7534034618 -10.7535281478 -10.7535281478 Force two-norm initial, final = 0.0531319 1.70884e-11 Force max component initial, final = 0.0383391 1.57887e-11 Final line search alpha, max atom move = 1 1.57887e-11 Iterations, force evaluations = 964 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0526 | 5.0526 | 5.0526 | 0.0 | 87.92 Neigh | 0.023652 | 0.023652 | 0.023652 | 0.0 | 0.41 Comm | 0.11169 | 0.11169 | 0.11169 | 0.0 | 1.94 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Modify | 0.0018475 | 0.0018475 | 0.0018475 | 0.0 | 0.03 Other | | 0.5565 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1652226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652226 -10.750018 -10.750018 5.0831317 -7.3888406 7.9416437 14.696592 -10.750018 0 1652300 -10.750129 -10.750129 -0.098892946 -0.50133294 -0.42760189 0.63225599 -10.750129 0 1652400 -10.750135 -10.750135 -0.2448546 -0.20382808 -0.61268909 0.081953371 -10.750135 0 1652500 -10.750136 -10.750136 0.0013643179 0.047305929 -0.004263487 -0.038949488 -10.750136 0 1652600 -10.750136 -10.750136 -0.0031551045 -0.010212028 -0.0032450363 0.0039917508 -10.750136 0 1652700 -10.750136 -10.750136 0.0041175026 0.0043463254 -0.0048196694 0.012825852 -10.750136 0 1652800 -10.750136 -10.750136 0.0057179139 0.0099723181 0.0052255792 0.0019558444 -10.750136 0 1652900 -10.750136 -10.750136 0.0014785198 0.0053008609 0.00029357939 -0.0011588809 -10.750136 0 1653000 -10.750136 -10.750136 -9.280403e-05 0.00020419761 0.00014589446 -0.00062850416 -10.750136 0 1653050 -10.750136 -10.750136 -0.00044708257 -0.00034310501 -0.0005782554 -0.0004198873 -10.750136 0 Loop time of 4.92632 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 = -10.7500180939 -10.7501361071 -10.7501361071 Force two-norm initial, final = 0.0487863 2.54023e-06 Force max component initial, final = 0.0385909 1.51852e-06 Final line search alpha, max atom move = 1 1.51852e-06 Iterations, force evaluations = 824 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5236 | 4.5236 | 4.5236 | 0.0 | 91.82 Neigh | 0.025742 | 0.025742 | 0.025742 | 0.0 | 0.52 Comm | 0.090604 | 0.090604 | 0.090604 | 0.0 | 1.84 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0015733 | 0.0015733 | 0.0015733 | 0.0 | 0.03 Other | | 0.2846 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1653050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653050 -10.747222 -10.747222 4.2707284 -5.5320847 6.0273041 12.316966 -10.747222 0 1653100 -10.747298 -10.747298 1.0206423 1.4217432 0.23219815 1.4079855 -10.747298 0 1653200 -10.747304 -10.747304 0.59329132 0.82822694 0.15575736 0.79588967 -10.747304 0 1653300 -10.747305 -10.747305 0.023683213 0.069440473 -0.043400949 0.045010117 -10.747305 0 1653400 -10.747305 -10.747305 0.00897115 0.058010536 -0.02945438 -0.0016427057 -10.747305 0 1653500 -10.747305 -10.747305 0.0091540941 0.009853196 0.037107367 -0.019498281 -10.747305 0 1653600 -10.747305 -10.747305 0.00027863573 6.0094531e-05 0.00084954482 -7.3732148e-05 -10.747305 0 1653700 -10.747305 -10.747305 0.0021904147 0.0023377345 0.0022188205 0.0020146892 -10.747305 0 1653756 -10.747305 -10.747305 -4.4962028e-07 -3.8339285e-07 -4.4581422e-07 -5.1965375e-07 -10.747305 0 Loop time of 4.21771 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7472222643 -10.7473050031 -10.7473050031 Force two-norm initial, final = 0.0395425 8.01702e-08 Force max component initial, final = 0.0323479 1.96934e-08 Final line search alpha, max atom move = 0.5 9.84668e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6011 | 3.6011 | 3.6011 | 0.0 | 85.38 Neigh | 0.023666 | 0.023666 | 0.023666 | 0.0 | 0.56 Comm | 0.10292 | 0.10292 | 0.10292 | 0.0 | 2.44 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.021781 | 0.021781 | 0.021781 | 0.0 | 0.52 Other | | 0.468 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1653756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653756 -10.745238 -10.745238 3.0617168 -3.6833165 4.0552851 8.8131819 -10.745238 0 1653800 -10.745277 -10.745277 0.24212498 0.28336621 0.75287927 -0.30987055 -10.745277 0 1653900 -10.74528 -10.74528 0.13824515 -0.1826831 0.38408104 0.21333751 -10.74528 0 1654000 -10.745281 -10.745281 -0.059171462 -0.024104073 -0.22093055 0.067520238 -10.745281 0 1654100 -10.745281 -10.745281 -0.067355521 -0.016936533 -0.11351266 -0.071617371 -10.745281 0 1654200 -10.745281 -10.745281 -0.018340812 -0.022885981 -0.034439363 0.0023029067 -10.745281 0 1654300 -10.745281 -10.745281 -0.012636592 -0.0071521631 -0.017658475 -0.013099138 -10.745281 0 1654400 -10.745281 -10.745281 -0.0098404449 -0.015578238 -0.00309093 -0.010852167 -10.745281 0 1654500 -10.745281 -10.745281 -6.2027995e-05 -0.00020851522 0.00026994703 -0.00024751579 -10.745281 0 1654600 -10.745281 -10.745281 -7.6603941e-05 -6.2296741e-05 -6.9109805e-05 -9.8405276e-05 -10.745281 0 1654700 -10.745281 -10.745281 -3.1871493e-05 -4.1169281e-05 2.9280011e-07 -5.4737998e-05 -10.745281 0 1654704 -10.745281 -10.745281 -6.8334632e-06 -7.2885215e-06 -6.2648658e-06 -6.9470021e-06 -10.745281 0 Loop time of 5.65235 on 1 procs for 948 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7452382986 -10.7452812632 -10.7452812632 Force two-norm initial, final = 0.0277772 3.55237e-08 Force max component initial, final = 0.0231494 1.91479e-08 Final line search alpha, max atom move = 1 1.91479e-08 Iterations, force evaluations = 948 1893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7418 | 4.7418 | 4.7418 | 0.0 | 83.89 Neigh | 0.01858 | 0.01858 | 0.01858 | 0.0 | 0.33 Comm | 0.1803 | 0.1803 | 0.1803 | 0.0 | 3.19 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.01 Modify | 0.042523 | 0.042523 | 0.042523 | 0.0 | 0.75 Other | | 0.6689 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1654704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654704 -10.744193 -10.744193 1.8312004 -1.6298744 2.0939112 5.0295645 -10.744193 0 1654800 -10.744206 -10.744206 -0.0070799832 -0.23135012 0.20821242 0.0018977502 -10.744206 0 1654900 -10.744206 -10.744206 -0.031774015 0.0045167753 -0.028537409 -0.071301411 -10.744206 0 1655000 -10.744207 -10.744207 0.0081167821 0.0035372842 -0.00025566741 0.02106873 -10.744207 0 1655100 -10.744207 -10.744207 0.0025048458 0.0043463196 0.0012459974 0.0019222203 -10.744207 0 1655200 -10.744207 -10.744207 -0.00013854973 0.00076239001 0.00038437114 -0.0015624103 -10.744207 0 1655300 -10.744207 -10.744207 -0.00014118825 -0.00020619677 -7.1864919e-05 -0.00014550307 -10.744207 0 1655400 -10.744207 -10.744207 -3.4560284e-06 -2.1971128e-06 -1.6520727e-05 8.3497543e-06 -10.744207 0 1655413 -10.744207 -10.744207 -1.4185729e-06 -3.1178628e-06 3.8855898e-07 -1.5264147e-06 -10.744207 0 Loop time of 4.24043 on 1 procs for 709 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7441928555 -10.7442065039 -10.7442065039 Force two-norm initial, final = 0.0152301 9.95449e-09 Force max component initial, final = 0.0132125 8.19128e-09 Final line search alpha, max atom move = 0.5 4.09564e-09 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5481 | 3.5481 | 3.5481 | 0.0 | 83.67 Neigh | 0.0021989 | 0.0021989 | 0.0021989 | 0.0 | 0.05 Comm | 0.16373 | 0.16373 | 0.16373 | 0.0 | 3.86 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0013452 | 0.0013452 | 0.0013452 | 0.0 | 0.03 Other | | 0.5248 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1655413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655413 -10.744152 -10.744152 0.29341037 0.090053044 0.17008086 0.6200972 -10.744152 0 1655500 -10.744154 -10.744154 -0.00012138448 -0.033388338 -0.03671793 0.069742115 -10.744154 0 1655600 -10.744154 -10.744154 0.0015003824 0.0011906521 0.0026957689 0.00061472627 -10.744154 0 1655700 -10.744154 -10.744154 -0.00054316956 -0.0019243292 -0.0020504681 0.0023452886 -10.744154 0 1655783 -10.744154 -10.744154 -1.16525e-06 5.4151615e-06 -2.853421e-06 -6.0574906e-06 -10.744154 0 Loop time of 2.19455 on 1 procs for 370 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7441524395 -10.7441537298 -10.7441537298 Force two-norm initial, final = 0.00190382 2.09553e-07 Force max component initial, final = 0.00162908 4.20284e-08 Final line search alpha, max atom move = 0.5 2.10142e-08 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8837 | 1.8837 | 1.8837 | 0.0 | 85.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090558 | 0.090558 | 0.090558 | 0.0 | 4.13 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.03 Other | | 0.2194 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1655783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655783 -10.745117 -10.745117 -1.4290454 1.5093408 -1.7119218 -4.0845552 -10.745117 0 1655800 -10.745125 -10.745125 -0.8037729 -0.82368763 -1.257508 -0.33012303 -10.745125 0 1655900 -10.745127 -10.745127 0.003634201 -0.032891585 -0.010955393 0.054749581 -10.745127 0 1656000 -10.745127 -10.745127 0.0090687443 0.0049394804 0.0089568964 0.013309856 -10.745127 0 1656100 -10.745127 -10.745127 0.0008979457 0.0024681841 0.0024382764 -0.0022126234 -10.745127 0 1656200 -10.745127 -10.745127 -0.0007681194 -0.0016891456 -0.0005485254 -6.6687224e-05 -10.745127 0 1656213 -10.745127 -10.745127 0.00044125939 0.00052117396 0.00058033862 0.0002222656 -10.745127 0 Loop time of 2.5725 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 = -10.7451172023 -10.7451268202 -10.7451268202 Force two-norm initial, final = 0.0125328 2.24091e-06 Force max component initial, final = 0.0107308 1.52459e-06 Final line search alpha, max atom move = 1 1.52459e-06 Iterations, force evaluations = 430 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3245 | 2.3245 | 2.3245 | 0.0 | 90.36 Neigh | 0.0021379 | 0.0021379 | 0.0021379 | 0.0 | 0.08 Comm | 0.015288 | 0.015288 | 0.015288 | 0.0 | 0.59 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.03 Other | | 0.2295 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1656213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656213 -10.747023 -10.747023 -2.8125093 3.1965057 -3.5583452 -8.0756886 -10.747023 0 1656300 -10.747059 -10.747059 0.043123806 -0.22771089 0.003916456 0.35316585 -10.747059 0 1656400 -10.747059 -10.747059 -0.035791958 -0.039918228 -0.038234398 -0.029223248 -10.747059 0 1656500 -10.74706 -10.74706 -0.031986503 -0.01833892 0.020964157 -0.098584745 -10.74706 0 1656600 -10.74706 -10.74706 0.0023114313 0.002598801 -0.0026740577 0.0070095507 -10.74706 0 1656700 -10.74706 -10.74706 0.0073591695 0.0017739501 0.012240885 0.0080626734 -10.74706 0 1656800 -10.74706 -10.74706 0.0015609173 0.0020671281 0.0015970446 0.0010185794 -10.74706 0 1656900 -10.74706 -10.74706 4.8481856e-05 0.00017321316 -2.3040578e-05 -4.7270174e-06 -10.74706 0 1656917 -10.74706 -10.74706 1.1766011e-05 -6.6924005e-06 -6.7704875e-07 4.2667482e-05 -10.74706 0 Loop time of 4.25723 on 1 procs for 704 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7470230132 -10.7470595483 -10.7470595483 Force two-norm initial, final = 0.0251133 1.48277e-07 Force max component initial, final = 0.0212151 1.12092e-07 Final line search alpha, max atom move = 0.5 5.60459e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6634 | 3.6634 | 3.6634 | 0.0 | 86.05 Neigh | 0.042103 | 0.042103 | 0.042103 | 0.0 | 0.99 Comm | 0.13944 | 0.13944 | 0.13944 | 0.0 | 3.28 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.021717 | 0.021717 | 0.021717 | 0.0 | 0.51 Other | | 0.3903 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1656917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656917 -10.749757 -10.749757 -3.9795086 4.8833399 -5.3690737 -11.452792 -10.749757 0 1657000 -10.74983 -10.74983 -0.13255067 -0.083504173 -0.28047362 -0.033674219 -10.74983 0 1657100 -10.749831 -10.749831 -0.059192117 -0.11100243 -0.062957138 -0.0036167879 -10.749831 0 1657200 -10.749832 -10.749832 -0.015782368 -0.027777579 -0.014901967 -0.0046675589 -10.749832 0 1657300 -10.749832 -10.749832 0.0041073635 -0.0069032427 0.0050920952 0.014133238 -10.749832 0 1657400 -10.749832 -10.749832 -0.00094236915 -0.0040668739 0.0019356708 -0.00069590431 -10.749832 0 1657500 -10.749832 -10.749832 -1.9955333e-05 -4.4679184e-05 1.3486155e-05 -2.8672971e-05 -10.749832 0 1657600 -10.749832 -10.749832 -5.3942349e-06 -8.5753322e-06 -1.9770288e-06 -5.6303438e-06 -10.749832 0 1657623 -10.749832 -10.749832 8.3989528e-10 7.9056095e-09 -1.9117577e-09 -3.474166e-09 -10.749832 0 Loop time of 4.28916 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7497572528 -10.749831524 -10.749831524 Force two-norm initial, final = 0.0362547 5.37269e-09 Force max component initial, final = 0.0300837 1.30509e-09 Final line search alpha, max atom move = 0.5 6.52543e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6747 | 3.6747 | 3.6747 | 0.0 | 85.67 Neigh | 0.046216 | 0.046216 | 0.046216 | 0.0 | 1.08 Comm | 0.066243 | 0.066243 | 0.066243 | 0.0 | 1.54 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 0.03 Other | | 0.5004 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1657623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657623 -10.753111 -10.753111 -4.7932658 6.5686788 -7.1180658 -13.83041 -10.753111 0 1657700 -10.753221 -10.753221 0.01662044 0.03512513 0.037551528 -0.022815339 -10.753221 0 1657800 -10.753221 -10.753221 0.0076677512 0.0064095144 0.010675313 0.0059184261 -10.753221 0 1657900 -10.753221 -10.753221 -0.00030251846 -0.00010824031 -0.0007079038 -9.1411265e-05 -10.753221 0 1657978 -10.753221 -10.753221 -7.7295237e-07 -1.5881745e-06 -8.591609e-07 1.2847832e-07 -10.753221 0 Loop time of 2.17052 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7531108147 -10.753220943 -10.753220943 Force two-norm initial, final = 0.0451027 1.45178e-07 Force max component initial, final = 0.0363238 3.99746e-08 Final line search alpha, max atom move = 0.5 1.99873e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8627 | 1.8627 | 1.8627 | 0.0 | 85.82 Neigh | 0.026946 | 0.026946 | 0.026946 | 0.0 | 1.24 Comm | 0.10292 | 0.10292 | 0.10292 | 0.0 | 4.74 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.03 Other | | 0.1772 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657978 -10.756736 -10.756736 -5.0774059 8.2123351 -8.7433507 -14.701202 -10.756736 0 1658000 -10.756849 -10.756849 0.38632603 1.2511031 -0.41976388 0.32763886 -10.756849 0 1658100 -10.756862 -10.756862 -0.0056144347 -0.036815734 -0.015635255 0.035607685 -10.756862 0 1658200 -10.756863 -10.756863 -0.019152964 -0.026465157 -0.013383472 -0.017610263 -10.756863 0 1658300 -10.756863 -10.756863 0.0072825464 0.03396868 -0.017979673 0.0058586327 -10.756863 0 1658400 -10.756863 -10.756863 0.0030925462 0.0074112856 0.004832961 -0.0029666081 -10.756863 0 1658500 -10.756863 -10.756863 -0.00095255467 -0.00075660283 -0.00086354156 -0.0012375196 -10.756863 0 1658600 -10.756863 -10.756863 0.00068447952 -0.00015378274 -0.00020317621 0.0024103975 -10.756863 0 1658687 -10.756863 -10.756863 1.0858115e-06 2.0407048e-05 8.295833e-06 -2.5445446e-05 -10.756863 0 Loop time of 4.26266 on 1 procs for 709 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7567355073 -10.756862557 -10.756862557 Force two-norm initial, final = 0.0505963 4.2456e-07 Force max component initial, final = 0.0386042 8.36934e-08 Final line search alpha, max atom move = 0.5 4.18467e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7012 | 3.7012 | 3.7012 | 0.0 | 86.83 Neigh | 0.0053842 | 0.0053842 | 0.0053842 | 0.0 | 0.13 Comm | 0.06627 | 0.06627 | 0.06627 | 0.0 | 1.55 Output | 0.020665 | 0.020665 | 0.020665 | 0.0 | 0.48 Modify | 0.0013673 | 0.0013673 | 0.0013673 | 0.0 | 0.03 Other | | 0.4678 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1658687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658687 -10.7601 -10.7601 -4.6159347 9.7144203 -10.126882 -13.435342 -10.7601 0 1658700 -10.760191 -10.760191 -0.21364604 -1.0231114 0.31661792 0.065555414 -10.760191 0 1658800 -10.760209 -10.760209 0.26345413 0.71051644 0.30334142 -0.22349547 -10.760209 0 1658900 -10.760209 -10.760209 -0.1274162 -0.15788081 -0.09807201 -0.12629577 -10.760209 0 1659000 -10.76021 -10.76021 -0.016304413 -0.098522594 -0.085674889 0.13528424 -10.76021 0 1659100 -10.76021 -10.76021 0.0082695253 0.010291251 0.0072599208 0.0072574036 -10.76021 0 1659157 -10.76021 -10.76021 0.000111064 0.00020575206 9.5141631e-05 3.2298315e-05 -10.76021 0 Loop time of 2.87409 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 = -10.7600998953 -10.7602096815 -10.7602096815 Force two-norm initial, final = 0.0516478 1.07044e-06 Force max component initial, final = 0.0352738 5.39968e-07 Final line search alpha, max atom move = 1 5.39968e-07 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4159 | 2.4159 | 2.4159 | 0.0 | 84.06 Neigh | 0.066647 | 0.066647 | 0.066647 | 0.0 | 2.32 Comm | 0.057944 | 0.057944 | 0.057944 | 0.0 | 2.02 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.03 Other | | 0.3325 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 1659157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659157 -10.762503 -10.762503 -2.8219447 11.789595 -11.031718 -9.2237115 -10.762503 0 1659200 -10.762558 -10.762558 0.46897671 -0.022656864 0.10469063 1.3248964 -10.762558 0 1659300 -10.762561 -10.762561 0.016606907 0.0093631386 0.047740802 -0.0072832198 -10.762561 0 1659400 -10.762561 -10.762561 0.016579102 0.024645744 0.046925631 -0.021834069 -10.762561 0 1659500 -10.762561 -10.762561 -0.0036607324 -0.0099135014 -0.016865254 0.015796558 -10.762561 0 1659600 -10.762561 -10.762561 0.0009360087 0.00042933492 -0.00045840253 0.0028370937 -10.762561 0 1659610 -10.762561 -10.762561 -0.0011782433 -0.00078106676 -0.001536391 -0.0012172721 -10.762561 0 Loop time of 2.73135 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 = -10.7625026367 -10.7625614818 -10.7625614818 Force two-norm initial, final = 0.0491416 5.65536e-06 Force max component initial, final = 0.0309481 4.0337e-06 Final line search alpha, max atom move = 1 4.0337e-06 Iterations, force evaluations = 453 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3274 | 2.3274 | 2.3274 | 0.0 | 85.21 Neigh | 0.023658 | 0.023658 | 0.023658 | 0.0 | 0.87 Comm | 0.073429 | 0.073429 | 0.073429 | 0.0 | 2.69 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.03 Other | | 0.3058 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 1659610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659610 -10.763087 -10.763087 -0.73581041 11.337108 -11.415007 -2.1295325 -10.763087 0 1659700 -10.763102 -10.763102 -0.0033377345 0.06472023 -0.048471487 -0.026261946 -10.763102 0 1659800 -10.763102 -10.763102 0.0044827984 0.0083494084 -0.0025863051 0.007685292 -10.763102 0 1659900 -10.763102 -10.763102 9.2517995e-05 0.00047614517 -0.00070334552 0.00050475433 -10.763102 0 1660000 -10.763102 -10.763102 -1.3083719e-05 -3.6400804e-05 9.4104203e-06 -1.2260772e-05 -10.763102 0 1660090 -10.763102 -10.763102 -1.0197979e-05 -1.5412941e-05 -2.7800197e-06 -1.2400975e-05 -10.763102 0 Loop time of 2.89451 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 = -10.7630870472 -10.7631019704 -10.7631019704 Force two-norm initial, final = 0.0426443 5.26451e-08 Force max component initial, final = 0.0299619 4.04427e-08 Final line search alpha, max atom move = 1 4.04427e-08 Iterations, force evaluations = 480 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3572 | 2.3572 | 2.3572 | 0.0 | 81.44 Neigh | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.04 Comm | 0.20875 | 0.20875 | 0.20875 | 0.0 | 7.21 Output | 0.020531 | 0.020531 | 0.020531 | 0.0 | 0.71 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.03 Other | | 0.306 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1660090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660090 -10.761102 -10.761102 2.7588013 11.075966 -10.929486 8.1299246 -10.761102 0 1660100 -10.76114 -10.76114 -3.1952298 0.60601627 -4.4939662 -5.6977395 -10.76114 0 1660200 -10.761151 -10.761151 -0.039385592 -0.097355198 -0.055386275 0.034584697 -10.761151 0 1660300 -10.761151 -10.761151 -0.045253982 -0.06531837 -0.04467143 -0.025772147 -10.761151 0 1660400 -10.761152 -10.761152 -0.016403029 0.019506259 -0.04175726 -0.026958086 -10.761152 0 1660500 -10.761152 -10.761152 0.024707539 0.048996098 -0.019082887 0.044209404 -10.761152 0 1660600 -10.761152 -10.761152 0.0079275297 -0.0063796671 0.038724264 -0.0085620073 -10.761152 0 1660700 -10.761152 -10.761152 -0.02021901 -0.02726897 -0.023554126 -0.0098339348 -10.761152 0 1660800 -10.761152 -10.761152 0.0011051148 0.00020929504 -0.0014741548 0.0045802042 -10.761152 0 1660900 -10.761152 -10.761152 0.0013862458 0.00082436744 -0.00032204872 0.0036564188 -10.761152 0 1661000 -10.761152 -10.761152 0.0012845309 0.0010181957 0.00036729586 0.0024681012 -10.761152 0 1661100 -10.761152 -10.761152 0.0016080265 0.0014974949 0.00097216663 0.0023544179 -10.761152 0 1661161 -10.761152 -10.761152 -0.00013906553 -0.00049628912 -0.00022612818 0.00030522071 -10.761152 0 Loop time of 6.4288 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.761102158 -10.7611517267 -10.7611517267 Force two-norm initial, final = 0.0463899 1.66087e-06 Force max component initial, final = 0.0290713 1.30242e-06 Final line search alpha, max atom move = 1 1.30242e-06 Iterations, force evaluations = 1071 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4819 | 5.4819 | 5.4819 | 0.0 | 85.27 Neigh | 0.039791 | 0.039791 | 0.039791 | 0.0 | 0.62 Comm | 0.25421 | 0.25421 | 0.25421 | 0.0 | 3.95 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.01 Modify | 0.0020995 | 0.0020995 | 0.0020995 | 0.0 | 0.03 Other | | 0.6504 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1661161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661161 -10.756257 -10.756257 6.33397 9.2911755 -10.238652 19.949386 -10.756257 0 1661200 -10.756466 -10.756466 1.2574778 2.3005882 -0.061331855 1.5331771 -10.756466 0 1661300 -10.756479 -10.756479 -0.042655853 -0.0885382 -0.029998132 -0.0094312266 -10.756479 0 1661400 -10.75648 -10.75648 0.058227811 0.18722042 0.018317028 -0.030854011 -10.75648 0 1661500 -10.75648 -10.75648 -0.025007917 -0.012444377 -0.041586867 -0.020992508 -10.75648 0 1661600 -10.75648 -10.75648 0.0026933378 -0.0014413778 0.011777478 -0.0022560866 -10.75648 0 1661700 -10.75648 -10.75648 -0.003702456 -0.0031581384 -0.0043618424 -0.0035873872 -10.75648 0 1661800 -10.75648 -10.75648 0.0027224575 0.0029258759 0.0034874791 0.0017540176 -10.75648 0 1661900 -10.75648 -10.75648 -0.0023630119 -0.0025452444 0.00033253755 -0.004876329 -10.75648 0 1662000 -10.75648 -10.75648 -0.00024023358 0.00016449182 -0.0017334101 0.00084821755 -10.75648 0 1662100 -10.75648 -10.75648 5.0453414e-05 -9.1416586e-05 0.00038542334 -0.00014264652 -10.75648 0 1662192 -10.75648 -10.75648 -8.9860806e-05 7.5122756e-05 -0.00017659076 -0.00016811442 -10.75648 0 Loop time of 6.199 on 1 procs for 1031 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7562573669 -10.7564797378 -10.7564797378 Force two-norm initial, final = 0.0648931 6.77554e-07 Force max component initial, final = 0.0523662 4.63755e-07 Final line search alpha, max atom move = 1 4.63755e-07 Iterations, force evaluations = 1031 2059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2249 | 5.2249 | 5.2249 | 0.0 | 84.29 Neigh | 0.0032828 | 0.0032828 | 0.0032828 | 0.0 | 0.05 Comm | 0.22441 | 0.22441 | 0.22441 | 0.0 | 3.62 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.01 Modify | 0.0020285 | 0.0020285 | 0.0020285 | 0.0 | 0.03 Other | | 0.744 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 1662192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662192 -10.748899 -10.748899 10.381561 7.4436127 -8.0251884 31.726259 -10.748899 0 1662200 -10.749257 -10.749257 -2.0635009 -5.991777 1.4377262 -1.6364519 -10.749257 0 1662300 -10.749416 -10.749416 0.18617781 0.079527087 0.24127604 0.2377303 -10.749416 0 1662400 -10.749417 -10.749417 0.076694121 0.0092141545 0.064543815 0.15632439 -10.749417 0 1662500 -10.749417 -10.749417 0.063444862 0.0087201322 0.093870573 0.08774388 -10.749417 0 1662600 -10.749418 -10.749418 -0.0071501014 -0.0096916302 -0.0041840615 -0.0075746126 -10.749418 0 1662700 -10.749418 -10.749418 -0.00061683905 -0.0011345519 -0.00032453843 -0.00039142686 -10.749418 0 1662800 -10.749418 -10.749418 -0.000484671 0.00038676805 -0.0012075354 -0.00063324567 -10.749418 0 1662845 -10.749418 -10.749418 9.0543649e-05 -4.6686434e-05 0.00021148621 0.00010683117 -10.749418 0 Loop time of 3.9632 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7488986443 -10.7494175086 -10.7494175086 Force two-norm initial, final = 0.0901916 7.69253e-07 Force max component initial, final = 0.0832971 5.5554e-07 Final line search alpha, max atom move = 1 5.5554e-07 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4494 | 3.4494 | 3.4494 | 0.0 | 87.04 Neigh | 0.0097365 | 0.0097365 | 0.0097365 | 0.0 | 0.25 Comm | 0.14215 | 0.14215 | 0.14215 | 0.0 | 3.59 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0012314 | 0.0012314 | 0.0012314 | 0.0 | 0.03 Other | | 0.3604 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 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 : 1662845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662845 -10.73987 -10.73987 13.342717 4.9129584 -5.8735875 40.98878 -10.73987 0 1662900 -10.740667 -10.740667 0.57408154 1.9658873 -2.7672717 2.523629 -10.740667 0 1663000 -10.740694 -10.740694 0.047324592 0.017730024 0.061878252 0.062365499 -10.740694 0 1663100 -10.740694 -10.740694 -0.0018949668 -0.0039317361 -0.0045500777 0.0027969136 -10.740694 0 1663200 -10.740694 -10.740694 0.0017179688 0.0016323035 0.0015477532 0.0019738497 -10.740694 0 1663300 -10.740694 -10.740694 -0.0012546413 -0.0013514501 -0.0013512635 -0.0010612103 -10.740694 0 1663390 -10.740694 -10.740694 0.00037137195 0.0007276302 0.00087841955 -0.0004919339 -10.740694 0 Loop time of 3.36383 on 1 procs for 545 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7398699099 -10.7406938215 -10.7406938215 Force two-norm initial, final = 0.112218 3.31621e-06 Force max component initial, final = 0.107653 2.30832e-06 Final line search alpha, max atom move = 1 2.30832e-06 Iterations, force evaluations = 545 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6798 | 2.6798 | 2.6798 | 0.0 | 79.67 Neigh | 0.056017 | 0.056017 | 0.056017 | 0.0 | 1.67 Comm | 0.17969 | 0.17969 | 0.17969 | 0.0 | 5.34 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.021487 | 0.021487 | 0.021487 | 0.0 | 0.64 Other | | 0.4267 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 28 Dangerous builds = 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 : 1663390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663390 -10.730169 -10.730169 14.945248 2.3285271 -4.0448677 46.552085 -10.730169 0 1663400 -10.730993 -10.730993 -2.746459 -4.3391065 -2.4000074 -1.5002631 -10.730993 0 1663500 -10.731156 -10.731156 0.83039755 1.3386902 -0.34015551 1.492658 -10.731156 0 1663600 -10.731194 -10.731194 0.26159868 0.42201106 -0.00051403217 0.36329901 -10.731194 0 1663700 -10.731194 -10.731194 0.024377737 0.063918509 -0.015212402 0.024427104 -10.731194 0 1663800 -10.731194 -10.731194 -0.00072777457 -0.00038428176 -0.0016093612 -0.0001896807 -10.731194 0 1663900 -10.731194 -10.731194 -0.00013163613 -0.00075295849 2.6381664e-05 0.00033166843 -10.731194 0 1664000 -10.731194 -10.731194 3.7110242e-05 8.4740822e-05 -0.00016332617 0.00018991607 -10.731194 0 1664100 -10.731194 -10.731194 1.2457548e-06 -3.4207816e-06 9.1063513e-07 6.2474108e-06 -10.731194 0 1664111 -10.731194 -10.731194 -7.9770566e-08 1.7228231e-07 -2.7334995e-07 -1.3824406e-07 -10.731194 0 Loop time of 4.42521 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7301685029 -10.7311939132 -10.7311939132 Force two-norm initial, final = 0.125941 8.6083e-09 Force max component initial, final = 0.12232 1.77465e-09 Final line search alpha, max atom move = 0.5 8.87326e-10 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8524 | 3.8524 | 3.8524 | 0.0 | 87.05 Neigh | 0.033517 | 0.033517 | 0.033517 | 0.0 | 0.76 Comm | 0.079628 | 0.079628 | 0.079628 | 0.0 | 1.80 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 0.03 Other | | 0.4581 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 1664111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664111 -10.720604 -10.720604 15.337809 0.20198589 -2.5903192 48.401761 -10.720604 0 1664200 -10.721675 -10.721675 0.52249034 -1.8060088 1.7459421 1.6275378 -10.721675 0 1664300 -10.721686 -10.721686 -0.023410722 -0.029076612 -0.0069468032 -0.034208751 -10.721686 0 1664400 -10.721686 -10.721686 -0.0060758237 -0.012870317 -0.0060538667 0.00069671235 -10.721686 0 1664500 -10.721686 -10.721686 0.0098816577 0.021775653 0.0030571163 0.0048122034 -10.721686 0 1664600 -10.721686 -10.721686 0.00070765331 -0.00065388274 0.0021523882 0.00062445446 -10.721686 0 1664700 -10.721686 -10.721686 -2.083791e-05 -0.00013371131 0.00014576424 -7.4566661e-05 -10.721686 0 1664800 -10.721686 -10.721686 -3.7024213e-06 1.7453541e-05 -4.5065936e-06 -2.4054212e-05 -10.721686 0 1664822 -10.721686 -10.721686 -1.118285e-07 -9.4529382e-06 -1.2133838e-05 2.1251291e-05 -10.721686 0 Loop time of 4.34695 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7206039023 -10.7216859859 -10.7216859859 Force two-norm initial, final = 0.130466 7.88188e-08 Force max component initial, final = 0.127249 5.58646e-08 Final line search alpha, max atom move = 0.5 2.79323e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6891 | 3.6891 | 3.6891 | 0.0 | 84.87 Neigh | 0.091378 | 0.091378 | 0.091378 | 0.0 | 2.10 Comm | 0.20165 | 0.20165 | 0.20165 | 0.0 | 4.64 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0014455 | 0.0014455 | 0.0014455 | 0.0 | 0.03 Other | | 0.3631 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 25 Dangerous builds = 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 : 1664822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664822 -10.711694 -10.711694 14.797055 -1.3015232 -1.5377906 47.230478 -10.711694 0 1664900 -10.712692 -10.712692 -0.099758657 -0.078442188 -0.13271262 -0.088121167 -10.712692 0 1665000 -10.71271 -10.71271 0.055879666 0.058580059 0.030470358 0.07858858 -10.71271 0 1665100 -10.71271 -10.71271 0.031340604 0.026224021 0.055399904 0.012397886 -10.71271 0 1665200 -10.71271 -10.71271 0.03035709 0.076752564 -0.0022618602 0.016580567 -10.71271 0 1665300 -10.71271 -10.71271 0.0034034811 0.0064232129 -0.00030178219 0.0040890124 -10.71271 0 1665377 -10.71271 -10.71271 -2.2845728e-05 -6.6149541e-05 0.00016521261 -0.00016760026 -10.71271 0 Loop time of 3.43586 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7116937859 -10.7127101688 -10.7127101688 Force two-norm initial, final = 0.127219 6.67407e-07 Force max component initial, final = 0.124243 4.40855e-07 Final line search alpha, max atom move = 1 4.40855e-07 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8894 | 2.8894 | 2.8894 | 0.0 | 84.09 Neigh | 0.076445 | 0.076445 | 0.076445 | 0.0 | 2.22 Comm | 0.12304 | 0.12304 | 0.12304 | 0.0 | 3.58 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.021486 | 0.021486 | 0.021486 | 0.0 | 0.63 Other | | 0.3253 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665377 -10.703707 -10.703707 13.645158 -2.2016833 -0.82914054 43.966297 -10.703707 0 1665400 -10.704493 -10.704493 -9.262377 -8.507771 -10.281989 -8.9973706 -10.704493 0 1665500 -10.704583 -10.704583 -0.047277391 -0.19279239 -0.16487955 0.21583977 -10.704583 0 1665600 -10.704584 -10.704584 -0.076524393 -0.10803466 -0.19900912 0.077470602 -10.704584 0 1665700 -10.704584 -10.704584 -0.00035357028 0.0071928282 -0.0021537271 -0.006099812 -10.704584 0 1665800 -10.704584 -10.704584 6.3282902e-05 0.00055544801 -0.00036699728 1.3979741e-06 -10.704584 0 1665900 -10.704584 -10.704584 0.00062665111 0.00082730763 0.00039929405 0.00065335166 -10.704584 0 1666000 -10.704584 -10.704584 -2.1574095e-05 -0.00011220618 6.2074985e-05 -1.4591092e-05 -10.704584 0 1666100 -10.704584 -10.704584 1.3102658e-06 3.8240005e-06 -3.1303745e-08 1.3810062e-07 -10.704584 0 1666200 -10.704584 -10.704584 1.3351523e-06 1.3422045e-06 -8.7943766e-07 3.5426901e-06 -10.704584 0 1666257 -10.704584 -10.704584 -1.3422271e-06 -3.5042229e-06 -9.6065124e-08 -4.2639312e-07 -10.704584 0 Loop time of 5.35423 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.703707412 -10.7045838448 -10.7045838448 Force two-norm initial, final = 0.118469 9.41227e-09 Force max component initial, final = 0.115725 9.22995e-09 Final line search alpha, max atom move = 1 9.22995e-09 Iterations, force evaluations = 880 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5302 | 4.5302 | 4.5302 | 0.0 | 84.61 Neigh | 0.13542 | 0.13542 | 0.13542 | 0.0 | 2.53 Comm | 0.13027 | 0.13027 | 0.13027 | 0.0 | 2.43 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0017545 | 0.0017545 | 0.0017545 | 0.0 | 0.03 Other | | 0.5563 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1666257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666257 -10.69676 -10.69676 11.933315 -3.1454552 -0.3798068 39.325206 -10.69676 0 1666300 -10.697439 -10.697439 -0.07605531 -0.527089 0.44452122 -0.14559815 -10.697439 0 1666400 -10.697461 -10.697461 0.18618515 0.20945805 0.16260273 0.18649466 -10.697461 0 1666500 -10.697462 -10.697462 0.11806706 0.28699099 -0.046808138 0.11401834 -10.697462 0 1666600 -10.697463 -10.697463 0.097215045 0.079862216 0.024402851 0.18738007 -10.697463 0 1666700 -10.697463 -10.697463 0.035363823 0.041812847 -0.048740272 0.11301889 -10.697463 0 1666800 -10.697463 -10.697463 0.015622466 0.041846377 0.034258466 -0.029237445 -10.697463 0 1666900 -10.697463 -10.697463 0.0019374727 -0.0013003545 0.0052762132 0.0018365596 -10.697463 0 1666963 -10.697463 -10.697463 -9.0271506e-07 -1.3835401e-06 -5.8307442e-07 -7.4153069e-07 -10.697463 0 Loop time of 4.3412 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6967604776 -10.6974629445 -10.6974629445 Force two-norm initial, final = 0.106138 9.63174e-08 Force max component initial, final = 0.103569 1.82462e-08 Final line search alpha, max atom move = 0.5 9.1231e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7277 | 3.7277 | 3.7277 | 0.0 | 85.87 Neigh | 0.072275 | 0.072275 | 0.072275 | 0.0 | 1.66 Comm | 0.10749 | 0.10749 | 0.10749 | 0.0 | 2.48 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0014079 | 0.0014079 | 0.0014079 | 0.0 | 0.03 Other | | 0.4321 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1666963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666963 -10.690875 -10.690875 10.855556 -2.3660258 -0.051126908 34.98382 -10.690875 0 1667000 -10.691392 -10.691392 -5.0934095 -5.4066883 -3.5564473 -6.317093 -10.691392 0 1667100 -10.691414 -10.691414 0.28507281 0.17367743 0.38773787 0.29380313 -10.691414 0 1667200 -10.691417 -10.691417 0.12478936 0.09248698 0.45770928 -0.17582818 -10.691417 0 1667300 -10.691419 -10.691419 0.18766704 0.047672467 0.25187051 0.26345815 -10.691419 0 1667400 -10.691423 -10.691423 -0.17521429 0.038472551 -0.5385669 -0.025548527 -10.691423 0 1667500 -10.691423 -10.691423 -0.022009058 0.0021561111 0.0014596744 -0.06964296 -10.691423 0 1667600 -10.691423 -10.691423 0.028178027 0.046759468 0.033153737 0.004620877 -10.691423 0 1667700 -10.691423 -10.691423 -0.0085148293 -0.010135931 -0.011253236 -0.0041553204 -10.691423 0 1667800 -10.691423 -10.691423 0.001979287 0.0054703713 0.0067097531 -0.0062422632 -10.691423 0 1667900 -10.691423 -10.691423 0.0024976312 -0.00058509048 -0.00090298161 0.0089809658 -10.691423 0 1668000 -10.691423 -10.691423 -0.0024882538 -0.0022290632 -0.0022347596 -0.0030009385 -10.691423 0 1668012 -10.691423 -10.691423 0.00093903935 0.00067378139 0.00043526517 0.0017080715 -10.691423 0 Loop time of 6.38621 on 1 procs for 1049 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6908748571 -10.6914230917 -10.6914230917 Force two-norm initial, final = 0.0942707 5.05606e-06 Force max component initial, final = 0.0921846 4.50089e-06 Final line search alpha, max atom move = 1 4.50089e-06 Iterations, force evaluations = 1049 2097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.461 | 5.461 | 5.461 | 0.0 | 85.51 Neigh | 0.073317 | 0.073317 | 0.073317 | 0.0 | 1.15 Comm | 0.29111 | 0.29111 | 0.29111 | 0.0 | 4.56 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.01 Modify | 0.0020282 | 0.0020282 | 0.0020282 | 0.0 | 0.03 Other | | 0.5584 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 22 Dangerous builds = 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 : 1668012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668012 -10.686056 -10.686056 8.9019048 -2.4114268 0.091277976 29.025863 -10.686056 0 1668100 -10.686438 -10.686438 -0.15677244 -0.17747442 -0.22253941 -0.070303486 -10.686438 0 1668200 -10.686446 -10.686446 0.019979223 0.1656088 -0.042266118 -0.063405017 -10.686446 0 1668300 -10.686447 -10.686447 0.0083266442 0.06479443 -0.17544175 0.13562726 -10.686447 0 1668400 -10.686447 -10.686447 0.021261561 0.001588593 0.062479776 -0.00028368761 -10.686447 0 1668500 -10.686447 -10.686447 0.003750108 -0.0074107271 0.0087069384 0.0099541128 -10.686447 0 1668597 -10.686447 -10.686447 -0.0013194527 -0.001301145 -0.0014251648 -0.0012320482 -10.686447 0 Loop time of 3.58362 on 1 procs for 585 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6860556268 -10.6864468909 -10.6864468909 Force two-norm initial, final = 0.0783344 7.37512e-06 Force max component initial, final = 0.0765232 3.7587e-06 Final line search alpha, max atom move = 1 3.7587e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9409 | 2.9409 | 2.9409 | 0.0 | 82.07 Neigh | 0.11093 | 0.11093 | 0.11093 | 0.0 | 3.10 Comm | 0.17685 | 0.17685 | 0.17685 | 0.0 | 4.93 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.02159 | 0.02159 | 0.02159 | 0.0 | 0.60 Other | | 0.3331 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 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 : 1668597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668597 -10.682218 -10.682218 6.7841871 -2.4495639 0.09578456 22.706341 -10.682218 0 1668600 -10.682239 -10.682239 6.2194622 2.7682439 0.68891581 15.201227 -10.682239 0 1668700 -10.682456 -10.682456 0.85035353 0.75361212 0.60463233 1.1928161 -10.682456 0 1668800 -10.682463 -10.682463 -0.31913708 -0.22590194 -1.0168904 0.28538111 -10.682463 0 1668900 -10.682465 -10.682465 -0.13803313 -0.19143688 -0.051347226 -0.17131529 -10.682465 0 1669000 -10.682465 -10.682465 0.18696309 0.20378523 0.12066157 0.23644247 -10.682465 0 1669100 -10.682466 -10.682466 -0.051519658 -0.030669151 -0.12695947 0.0030696491 -10.682466 0 1669200 -10.682466 -10.682466 -0.0013038536 -0.0013796339 0.0012718164 -0.0038037432 -10.682466 0 1669300 -10.682466 -10.682466 -4.7414602e-06 -7.6827278e-05 2.3688003e-05 3.8914894e-05 -10.682466 0 1669303 -10.682466 -10.682466 -1.2131605e-07 1.1536397e-07 -1.1657514e-06 6.864393e-07 -10.682466 0 Loop time of 4.28808 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6822177205 -10.6824655619 -10.6824655619 Force two-norm initial, final = 0.061478 1.18947e-07 Force max component initial, final = 0.0598885 2.61294e-08 Final line search alpha, max atom move = 0.5 1.30647e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6286 | 3.6286 | 3.6286 | 0.0 | 84.62 Neigh | 0.045419 | 0.045419 | 0.045419 | 0.0 | 1.06 Comm | 0.18485 | 0.18485 | 0.18485 | 0.0 | 4.31 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0013282 | 0.0013282 | 0.0013282 | 0.0 | 0.03 Other | | 0.4277 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669303 -10.679266 -10.679266 5.1685401 -2.0085972 0.12220999 17.392008 -10.679266 0 1669400 -10.679409 -10.679409 -0.47668288 -0.18676504 -0.60238011 -0.64090351 -10.679409 0 1669500 -10.679413 -10.679413 -0.33251 -0.48867262 -0.17430775 -0.33454964 -10.679413 0 1669600 -10.679414 -10.679414 -0.10479254 -0.13489924 -0.16549091 -0.013987461 -10.679414 0 1669700 -10.679414 -10.679414 -0.0013199217 -0.0073231207 0.031662088 -0.028298732 -10.679414 0 1669800 -10.679414 -10.679414 0.039818907 0.029129939 0.024952947 0.065373835 -10.679414 0 1669900 -10.679414 -10.679414 0.00093459263 0.0071908072 0.0017155956 -0.0061026249 -10.679414 0 1670000 -10.679414 -10.679414 -0.012385665 -0.023735622 -0.0048208389 -0.0086005348 -10.679414 0 1670100 -10.679414 -10.679414 0.0012910184 0.0010548659 0.0012232245 0.0015949649 -10.679414 0 1670200 -10.679414 -10.679414 0.00023489297 0.00023540538 0.0003641424 0.00010513115 -10.679414 0 1670300 -10.679414 -10.679414 1.5424103e-05 2.2301579e-05 1.7269994e-05 6.7007353e-06 -10.679414 0 1670358 -10.679414 -10.679414 -1.1275422e-08 -1.7801499e-07 1.2462873e-07 1.956e-08 -10.679414 0 Loop time of 6.34256 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6792661586 -10.6794142066 -10.6794142066 Force two-norm initial, final = 0.0471377 8.50428e-10 Force max component initial, final = 0.0458874 4.69816e-10 Final line search alpha, max atom move = 0.5 2.34908e-10 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4754 | 5.4754 | 5.4754 | 0.0 | 86.33 Neigh | 0.024683 | 0.024683 | 0.024683 | 0.0 | 0.39 Comm | 0.18029 | 0.18029 | 0.18029 | 0.0 | 2.84 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.01 Modify | 0.0020576 | 0.0020576 | 0.0020576 | 0.0 | 0.03 Other | | 0.6598 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 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 : 1670358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670358 -10.67717 -10.67717 3.8158098 -1.3010366 0.11832948 12.630137 -10.67717 0 1670400 -10.677244 -10.677244 -0.89069079 0.24750701 -0.86383994 -2.0557394 -10.677244 0 1670500 -10.677248 -10.677248 -0.0089453079 0.0063556216 -0.02062038 -0.012571165 -10.677248 0 1670600 -10.677248 -10.677248 -0.003293856 -0.0039962631 0.0021368316 -0.0080221364 -10.677248 0 1670700 -10.677248 -10.677248 -0.0016733523 0.00072696706 0.00066380131 -0.0064108253 -10.677248 0 1670800 -10.677248 -10.677248 0.0011796377 0.0012031197 0.00011958094 0.0022162126 -10.677248 0 1670900 -10.677248 -10.677248 1.8660975e-06 6.1360308e-06 4.4559004e-06 -4.9936388e-06 -10.677248 0 1670954 -10.677248 -10.677248 3.6768504e-07 1.4654261e-07 3.7693556e-07 5.7957694e-07 -10.677248 0 Loop time of 3.60388 on 1 procs for 596 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6771697587 -10.6772479571 -10.6772479571 Force two-norm initial, final = 0.0341724 1.9438e-09 Force max component initial, final = 0.0333325 1.52959e-09 Final line search alpha, max atom move = 1 1.52959e-09 Iterations, force evaluations = 596 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9724 | 2.9724 | 2.9724 | 0.0 | 82.48 Neigh | 0.066822 | 0.066822 | 0.066822 | 0.0 | 1.85 Comm | 0.14399 | 0.14399 | 0.14399 | 0.0 | 4.00 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.03 Other | | 0.4193 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 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 : 1670954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670954 -10.675894 -10.675894 2.5241129 -0.41324139 0.22195023 7.7636297 -10.675894 0 1671000 -10.675924 -10.675924 0.29411496 -0.13842159 0.50759711 0.51316937 -10.675924 0 1671100 -10.675924 -10.675924 0.039028928 -0.029180869 0.11661555 0.029652107 -10.675924 0 1671200 -10.675924 -10.675924 0.043948883 0.015278218 0.039628142 0.076940287 -10.675924 0 1671300 -10.675924 -10.675924 -0.019294457 -0.010705334 -0.029404218 -0.01777382 -10.675924 0 1671400 -10.675925 -10.675925 -0.00081471863 0.0071315969 -0.0039187734 -0.0056569794 -10.675925 0 1671500 -10.675925 -10.675925 0.0045494514 0.0073571652 7.780153e-05 0.0062133875 -10.675925 0 1671567 -10.675925 -10.675925 -3.6942501e-05 -6.4472862e-05 -0.0011050655 0.0010587108 -10.675925 0 Loop time of 3.69794 on 1 procs for 613 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6758941024 -10.6759245023 -10.6759245023 Force two-norm initial, final = 0.0209407 4.28674e-06 Force max component initial, final = 0.0204933 2.91732e-06 Final line search alpha, max atom move = 1 2.91732e-06 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0527 | 3.0527 | 3.0527 | 0.0 | 82.55 Neigh | 0.024718 | 0.024718 | 0.024718 | 0.0 | 0.67 Comm | 0.18149 | 0.18149 | 0.18149 | 0.0 | 4.91 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.03 Other | | 0.4376 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 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 : 1671567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671567 -10.675438 -10.675438 1.0429192 0.054251432 0.16402478 2.9104813 -10.675438 0 1671600 -10.675443 -10.675443 -0.15730816 -0.35090859 0.053169457 -0.17418536 -10.675443 0 1671700 -10.675444 -10.675444 -0.065947198 -0.0063405542 -0.15620415 -0.03529689 -10.675444 0 1671800 -10.675444 -10.675444 -0.014100713 0.0021043723 -0.026333264 -0.018073247 -10.675444 0 1671900 -10.675444 -10.675444 -0.015131721 -0.023788124 -0.0088439094 -0.012763129 -10.675444 0 1672000 -10.675444 -10.675444 0.0011323852 0.0011223543 0.0018569163 0.00041788498 -10.675444 0 1672100 -10.675444 -10.675444 -0.00078252502 -0.0013528499 -7.3511952e-05 -0.00092121322 -10.675444 0 1672200 -10.675444 -10.675444 1.6138254e-06 -9.9014532e-07 -1.3443799e-05 1.9275421e-05 -10.675444 0 1672300 -10.675444 -10.675444 5.830508e-07 1.577786e-06 1.411231e-06 -1.2398646e-06 -10.675444 0 1672365 -10.675444 -10.675444 -3.4203992e-08 1.7661494e-08 3.0548924e-08 -1.508224e-07 -10.675444 0 Loop time of 4.74162 on 1 procs for 798 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6754383774 -10.6754436533 -10.6754436533 Force two-norm initial, final = 0.00788336 6.08594e-10 Force max component initial, final = 0.00768366 3.98174e-10 Final line search alpha, max atom move = 1 3.98174e-10 Iterations, force evaluations = 798 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1841 | 4.1841 | 4.1841 | 0.0 | 88.24 Neigh | 0.021482 | 0.021482 | 0.021482 | 0.0 | 0.45 Comm | 0.12608 | 0.12608 | 0.12608 | 0.0 | 2.66 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.01 Modify | 0.0015962 | 0.0015962 | 0.0015962 | 0.0 | 0.03 Other | | 0.4081 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 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 : 1672365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672365 -10.675774 -10.675774 -0.77654749 -0.1750013 -0.12605469 -2.0285865 -10.675774 0 1672400 -10.675777 -10.675777 -0.00015683164 -0.0017593045 -0.043822277 0.045111087 -10.675777 0 1672500 -10.675777 -10.675777 -0.0029893647 -0.0045192475 -0.011593987 0.0071451405 -10.675777 0 1672600 -10.675777 -10.675777 -0.002344991 -0.015660014 0.0036230181 0.0050020232 -10.675777 0 1672700 -10.675777 -10.675777 -0.0016661173 -0.0052437507 0.001283088 -0.0010376891 -10.675777 0 1672800 -10.675777 -10.675777 0.00045888783 0.00067422314 0.0002198119 0.00048262846 -10.675777 0 1672900 -10.675777 -10.675777 0.00021484389 0.00049614568 -3.3529761e-05 0.00018191574 -10.675777 0 1673000 -10.675777 -10.675777 4.1745536e-05 0.00022062806 -0.00015773076 6.2339306e-05 -10.675777 0 1673046 -10.675777 -10.675777 0.000398807 0.00043369252 0.00038336713 0.00037936136 -10.675777 0 Loop time of 4.03214 on 1 procs for 681 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6757741259 -10.6757772649 -10.6757772649 Force two-norm initial, final = 0.00553945 2.04342e-06 Force max component initial, final = 0.00535575 1.14497e-06 Final line search alpha, max atom move = 1 1.14497e-06 Iterations, force evaluations = 681 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4929 | 3.4929 | 3.4929 | 0.0 | 86.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12178 | 0.12178 | 0.12178 | 0.0 | 3.02 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0013063 | 0.0013063 | 0.0013063 | 0.0 | 0.03 Other | | 0.416 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673046 -10.676926 -10.676926 -2.1916407 0.26199324 -0.18216391 -6.6547515 -10.676926 0 1673100 -10.676947 -10.676947 -0.050554836 -0.26963942 -0.074820422 0.19279534 -10.676947 0 1673200 -10.676949 -10.676949 -0.15395611 -0.10763419 -0.19842485 -0.15580929 -10.676949 0 1673300 -10.67695 -10.67695 0.00039338348 0.0085023204 -0.053494511 0.046172341 -10.67695 0 1673400 -10.67695 -10.67695 -0.0025960421 -0.0060581431 -0.00021594308 -0.0015140401 -10.67695 0 1673500 -10.67695 -10.67695 -0.0050141381 0.0084741918 -0.0041939389 -0.019322667 -10.67695 0 1673600 -10.67695 -10.67695 -0.0023225786 -0.0028884504 -0.0016591098 -0.0024201756 -10.67695 0 1673700 -10.67695 -10.67695 -0.0020133394 -0.0015140326 -0.0036062574 -0.00091972797 -10.67695 0 1673792 -10.67695 -10.67695 5.2053916e-05 0.00014066618 4.3339506e-05 -2.7843936e-05 -10.67695 0 Loop time of 4.433 on 1 procs for 746 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6769264065 -10.6769499851 -10.6769499851 Force two-norm initial, final = 0.01794 3.96653e-07 Force max component initial, final = 0.0175688 3.7132e-07 Final line search alpha, max atom move = 1 3.7132e-07 Iterations, force evaluations = 746 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0909 | 4.0909 | 4.0909 | 0.0 | 92.28 Neigh | 0.021508 | 0.021508 | 0.021508 | 0.0 | 0.49 Comm | 0.099885 | 0.099885 | 0.099885 | 0.0 | 2.25 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0014222 | 0.0014222 | 0.0014222 | 0.0 | 0.03 Other | | 0.219 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 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 : 1673792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673792 -10.678899 -10.678899 -3.3638423 1.075706 -0.086301582 -11.080931 -10.678899 0 1673800 -10.678942 -10.678942 0.2946217 0.92577365 0.79430215 -0.8362107 -10.678942 0 1673900 -10.678961 -10.678961 -0.0013057539 0.39076837 -0.14592306 -0.24876257 -10.678961 0 1674000 -10.678963 -10.678963 0.10193707 0.063641274 -0.075111345 0.31728127 -10.678963 0 1674100 -10.678963 -10.678963 -0.01673817 -0.16093978 0.06637127 0.044354002 -10.678963 0 1674200 -10.678964 -10.678964 0.0029933467 0.0040148467 0.0038863047 0.0010788887 -10.678964 0 1674300 -10.678964 -10.678964 -0.0013897764 -0.00099902902 -0.0024702488 -0.00070005124 -10.678964 0 1674400 -10.678964 -10.678964 -9.4906716e-06 -0.00012503839 -7.8481306e-05 0.00017504768 -10.678964 0 1674498 -10.678964 -10.678964 -1.9381505e-08 -5.1535151e-07 2.8207646e-07 1.7513054e-07 -10.678964 0 Loop time of 4.22024 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6788989651 -10.6789641354 -10.6789641354 Force two-norm initial, final = 0.0299643 1.55662e-07 Force max component initial, final = 0.0292506 4.56591e-08 Final line search alpha, max atom move = 0.5 2.28296e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6407 | 3.6407 | 3.6407 | 0.0 | 86.27 Neigh | 0.003222 | 0.003222 | 0.003222 | 0.0 | 0.08 Comm | 0.22518 | 0.22518 | 0.22518 | 0.0 | 5.34 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0013568 | 0.0013568 | 0.0013568 | 0.0 | 0.03 Other | | 0.3496 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 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 : 1674498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674498 -10.681719 -10.681719 -4.7226145 1.493253 -0.096763544 -15.564333 -10.681719 0 1674500 -10.681726 -10.681726 -1.4797372 -2.0050235 -2.0179794 -0.41620883 -10.681726 0 1674600 -10.681847 -10.681847 -0.12337453 -0.12996434 0.077624499 -0.31778375 -10.681847 0 1674700 -10.681848 -10.681848 -0.066559868 0.042949646 -0.26631556 0.02368631 -10.681848 0 1674800 -10.681849 -10.681849 -0.094083268 -0.29994499 -0.009366027 0.027061212 -10.681849 0 1674900 -10.681849 -10.681849 -0.048606775 -0.059155732 -0.042477494 -0.0441871 -10.681849 0 1675000 -10.681849 -10.681849 -0.0020157717 -0.0038157657 0.0013940611 -0.0036256104 -10.681849 0 1675055 -10.681849 -10.681849 -0.00043423781 -0.00096750438 -0.00046262768 0.00012741864 -10.681849 0 Loop time of 3.3504 on 1 procs for 557 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6817194135 -10.6818490897 -10.6818490897 Force two-norm initial, final = 0.0420772 3.01397e-06 Force max component initial, final = 0.0410779 2.55275e-06 Final line search alpha, max atom move = 1 2.55275e-06 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9058 | 2.9058 | 2.9058 | 0.0 | 86.73 Neigh | 0.068826 | 0.068826 | 0.068826 | 0.0 | 2.05 Comm | 0.11811 | 0.11811 | 0.11811 | 0.0 | 3.53 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.021547 | 0.021547 | 0.021547 | 0.0 | 0.64 Other | | 0.2359 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14619 ave 14619 max 14619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14619 Ave neighs/atom = 126.026 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 : 1675055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675055 -10.685434 -10.685434 -6.0796766 1.8447708 -0.085550712 -19.99825 -10.685434 0 1675100 -10.685638 -10.685638 0.41100376 0.5184957 0.64798052 0.066535044 -10.685638 0 1675200 -10.685649 -10.685649 0.15453774 0.48416975 0.060208165 -0.080764702 -10.685649 0 1675300 -10.68565 -10.68565 0.051810271 0.20223915 -0.067396945 0.020588607 -10.68565 0 1675400 -10.68565 -10.68565 -0.027826645 0.12331146 -0.075659541 -0.13113185 -10.68565 0 1675500 -10.685651 -10.685651 0.0041340444 -0.0034820392 0.0083919794 0.0074921931 -10.685651 0 1675600 -10.685651 -10.685651 0.00016502621 -0.00023779133 0.00083847312 -0.00010560315 -10.685651 0 1675700 -10.685651 -10.685651 -3.4601376e-06 -4.0124514e-06 -3.2601629e-06 -3.1077985e-06 -10.685651 0 1675800 -10.685651 -10.685651 -8.1404099e-08 -2.0241747e-07 7.9407033e-08 -1.2120186e-07 -10.685651 0 1675862 -10.685651 -10.685651 -1.5750068e-07 -3.4250127e-07 1.1051648e-07 -2.4051724e-07 -10.685651 0 Loop time of 4.83226 on 1 procs for 807 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6854338591 -10.6856506438 -10.6856506438 Force two-norm initial, final = 0.0540417 1.15883e-09 Force max component initial, final = 0.0527663 9.03375e-10 Final line search alpha, max atom move = 1 9.03375e-10 Iterations, force evaluations = 807 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8568 | 3.8568 | 3.8568 | 0.0 | 79.81 Neigh | 0.069685 | 0.069685 | 0.069685 | 0.0 | 1.44 Comm | 0.26979 | 0.26979 | 0.26979 | 0.0 | 5.58 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 0.03 Other | | 0.6341 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 1675862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675862 -10.690093 -10.690093 -7.4292442 2.1064486 -0.03732582 -24.356855 -10.690093 0 1675900 -10.690403 -10.690403 -0.19477159 -0.45402534 -0.13048487 0.00019545502 -10.690403 0 1676000 -10.690416 -10.690416 0.33518225 0.66363704 0.69600603 -0.35409632 -10.690416 0 1676100 -10.690418 -10.690418 -0.11768656 -0.0010316361 -0.12709364 -0.22493439 -10.690418 0 1676200 -10.690419 -10.690419 -0.13967508 0.0013344593 -0.01260645 -0.40775324 -10.690419 0 1676300 -10.690419 -10.690419 -0.0036588234 -0.011696046 -0.0054209719 0.0061405478 -10.690419 0 1676400 -10.690419 -10.690419 -0.0003934242 0.00012457162 -1.1759296e-05 -0.0012930849 -10.690419 0 1676461 -10.690419 -10.690419 -2.6358272e-05 -6.0789059e-05 1.1918925e-05 -3.0204683e-05 -10.690419 0 Loop time of 3.61192 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6900931008 -10.6904191934 -10.6904191934 Force two-norm initial, final = 0.0657843 1.83864e-07 Force max component initial, final = 0.0642452 1.60269e-07 Final line search alpha, max atom move = 1 1.60269e-07 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1391 | 3.1391 | 3.1391 | 0.0 | 86.91 Neigh | 0.030029 | 0.030029 | 0.030029 | 0.0 | 0.83 Comm | 0.14022 | 0.14022 | 0.14022 | 0.0 | 3.88 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.03 Other | | 0.3012 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3385 ave 3385 max 3385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14627 Ave neighs/atom = 126.095 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 : 1676461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676461 -10.695744 -10.695744 -8.7554787 2.2368849 0.067553942 -28.570875 -10.695744 0 1676500 -10.696169 -10.696169 0.05126536 2.3111361 -0.52702402 -1.630316 -10.696169 0 1676600 -10.696199 -10.696199 0.15960095 -0.051749606 -0.045719874 0.57627232 -10.696199 0 1676700 -10.696199 -10.696199 -0.08225353 0.023438787 -0.18858971 -0.081609662 -10.696199 0 1676800 -10.696199 -10.696199 0.072168205 0.11860371 0.020600269 0.07730063 -10.696199 0 1676900 -10.696199 -10.696199 0.0036974925 -0.0041272062 0.0056529189 0.0095667647 -10.696199 0 1677000 -10.696199 -10.696199 -0.0019403369 -0.00032340605 0.00092875204 -0.0064263567 -10.696199 0 1677100 -10.696199 -10.696199 2.8668818e-05 0.00013037321 0.0001171447 -0.00016151146 -10.696199 0 1677167 -10.696199 -10.696199 -8.7541255e-09 1.1396145e-06 -1.634675e-06 4.6879806e-07 -10.696199 0 Loop time of 4.27025 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6957439787 -10.6961994612 -10.6961994612 Force two-norm initial, final = 0.0771143 7.22298e-08 Force max component initial, final = 0.0753299 1.51837e-08 Final line search alpha, max atom move = 0.5 7.59183e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6976 | 3.6976 | 3.6976 | 0.0 | 86.59 Neigh | 0.04837 | 0.04837 | 0.04837 | 0.0 | 1.13 Comm | 0.1278 | 0.1278 | 0.1278 | 0.0 | 2.99 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0013695 | 0.0013695 | 0.0013695 | 0.0 | 0.03 Other | | 0.3949 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 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 : 1677167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677167 -10.702455 -10.702455 -10.080762 2.5379471 0.11244549 -32.892679 -10.702455 0 1677200 -10.703015 -10.703015 -0.69309869 -0.10844782 -1.5988008 -0.37204745 -10.703015 0 1677300 -10.703054 -10.703054 0.31632005 0.3667824 0.69183607 -0.10965831 -10.703054 0 1677400 -10.703061 -10.703061 -0.23048461 -0.3113175 -0.2707898 -0.10934654 -10.703061 0 1677500 -10.703062 -10.703062 -0.010006635 0.058597963 0.24838871 -0.33700658 -10.703062 0 1677600 -10.703064 -10.703064 0.018163168 0.019087387 0.013546514 0.021855603 -10.703064 0 1677700 -10.703064 -10.703064 -0.019651389 -0.008760301 -0.02023986 -0.029954007 -10.703064 0 1677800 -10.703064 -10.703064 -0.011315921 -0.0098370209 -0.012921112 -0.011189631 -10.703064 0 1677900 -10.703064 -10.703064 0.0032943724 0.0098663309 6.349024e-05 -4.6703898e-05 -10.703064 0 1678000 -10.703064 -10.703064 -0.0030017794 -0.0051589412 -0.00010632956 -0.0037400674 -10.703064 0 1678100 -10.703064 -10.703064 -0.00040964918 -0.00047023363 -0.00032265815 -0.00043605575 -10.703064 0 1678200 -10.703064 -10.703064 -9.1142457e-06 -4.4469293e-06 -1.3846083e-05 -9.0497246e-06 -10.703064 0 1678234 -10.703064 -10.703064 -7.993858e-08 -3.6581247e-07 1.2021493e-07 5.7818061e-09 -10.703064 0 Loop time of 6.48368 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7024549983 -10.7030638152 -10.7030638152 Force two-norm initial, final = 0.088736 5.99833e-09 Force max component initial, final = 0.0866834 1.13852e-09 Final line search alpha, max atom move = 0.5 5.69261e-10 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6019 | 5.6019 | 5.6019 | 0.0 | 86.40 Neigh | 0.10007 | 0.10007 | 0.10007 | 0.0 | 1.54 Comm | 0.17408 | 0.17408 | 0.17408 | 0.0 | 2.68 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.01 Modify | 0.0020959 | 0.0020959 | 0.0020959 | 0.0 | 0.03 Other | | 0.6052 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 43 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 : 1678234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678234 -10.710228 -10.710228 -11.292074 1.8098922 0.54150717 -36.227622 -10.710228 0 1678300 -10.710938 -10.710938 -1.509153 -0.83282336 -1.8613704 -1.8332651 -10.710938 0 1678400 -10.710973 -10.710973 -0.80140868 -1.1634134 -1.0458204 -0.19499224 -10.710973 0 1678500 -10.710976 -10.710976 0.1905232 -0.031272513 0.51198837 0.090853739 -10.710976 0 1678600 -10.710977 -10.710977 0.073786961 0.091985499 0.15524949 -0.025874109 -10.710977 0 1678700 -10.710977 -10.710977 0.034292454 -0.014366013 0.030597837 0.086645539 -10.710977 0 1678800 -10.710977 -10.710977 0.004747724 -0.0023453551 0.0068557955 0.0097327315 -10.710977 0 1678900 -10.710977 -10.710977 0.0099457941 -0.012994825 0.033500557 0.0093316496 -10.710977 0 1679000 -10.710977 -10.710977 -0.0018281722 -0.0023163405 -0.0026403241 -0.00052785216 -10.710977 0 1679100 -10.710977 -10.710977 -8.3601554e-05 -0.00058099776 0.00027426684 5.5926253e-05 -10.710977 0 1679200 -10.710977 -10.710977 -0.00017380803 0.00012880509 -0.00027518541 -0.00037504376 -10.710977 0 1679238 -10.710977 -10.710977 0.00012754033 0.00010504231 0.00013415486 0.00014342383 -10.710977 0 Loop time of 6.12637 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7102275197 -10.7109774036 -10.7109774036 Force two-norm initial, final = 0.097611 5.88162e-07 Force max component initial, final = 0.0954203 3.77777e-07 Final line search alpha, max atom move = 1 3.77777e-07 Iterations, force evaluations = 1004 2005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2983 | 5.2983 | 5.2983 | 0.0 | 86.48 Neigh | 0.16507 | 0.16507 | 0.16507 | 0.0 | 2.69 Comm | 0.2416 | 0.2416 | 0.2416 | 0.0 | 3.94 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.01 Modify | 0.022359 | 0.022359 | 0.022359 | 0.0 | 0.36 Other | | 0.3987 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 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 : 1679238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679238 -10.718902 -10.718902 -11.805773 1.3865703 1.3080334 -38.111921 -10.718902 0 1679300 -10.71976 -10.71976 1.2115669 2.905914 2.181998 -1.4532112 -10.71976 0 1679400 -10.719772 -10.719772 -0.40184707 -0.41266949 -0.4415934 -0.35127832 -10.719772 0 1679500 -10.719773 -10.719773 -0.1362406 -0.17255299 -0.18493562 -0.051233201 -10.719773 0 1679600 -10.719773 -10.719773 -0.10800136 -0.12651168 -0.068678065 -0.12881434 -10.719773 0 1679700 -10.719773 -10.719773 0.0038102117 -0.0089310443 0.009651459 0.01071022 -10.719773 0 1679800 -10.719773 -10.719773 -0.0054250028 0.00032345238 -0.0066625653 -0.0099358954 -10.719773 0 1679900 -10.719773 -10.719773 0.0041955105 0.0087348966 3.9331642e-05 0.0038123031 -10.719773 0 1680000 -10.719773 -10.719773 -0.0010250829 0.00028545224 -0.0033795036 1.8802762e-05 -10.719773 0 1680075 -10.719773 -10.719773 0.00042337619 0.00077833059 -0.00024602141 0.00073781941 -10.719773 0 Loop time of 5.08943 on 1 procs for 837 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.718901947 -10.7197729476 -10.7197729476 Force two-norm initial, final = 0.102748 3.28894e-06 Force max component initial, final = 0.100326 2.04741e-06 Final line search alpha, max atom move = 1 2.04741e-06 Iterations, force evaluations = 837 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3052 | 4.3052 | 4.3052 | 0.0 | 84.59 Neigh | 0.11378 | 0.11378 | 0.11378 | 0.0 | 2.24 Comm | 0.16147 | 0.16147 | 0.16147 | 0.0 | 3.17 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.04244 | 0.04244 | 0.04244 | 0.0 | 0.83 Other | | 0.4663 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680075 -10.728231 -10.728231 -12.328155 0.30892015 2.0937515 -39.387136 -10.728231 0 1680100 -10.729093 -10.729093 1.273145 2.8353207 0.12180148 0.86231284 -10.729093 0 1680200 -10.729166 -10.729166 0.054994031 0.097813474 0.29934406 -0.23217544 -10.729166 0 1680300 -10.729166 -10.729166 -0.012754671 0.010765873 -0.084855687 0.0358258 -10.729166 0 1680400 -10.729166 -10.729166 0.023462315 0.081655016 -0.014301732 0.0030336604 -10.729166 0 1680500 -10.729166 -10.729166 -0.025886524 0.021348511 0.01409669 -0.11310477 -10.729166 0 1680600 -10.729166 -10.729166 4.0732722e-05 0.00014293078 0.00059532428 -0.0006160569 -10.729166 0 1680675 -10.729166 -10.729166 -1.2901993e-06 -5.3161525e-06 -8.3284659e-06 9.7740204e-06 -10.729166 0 Loop time of 3.66809 on 1 procs for 600 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7282310437 -10.7291664896 -10.7291664896 Force two-norm initial, final = 0.106217 4.19645e-08 Force max component initial, final = 0.103621 2.57163e-08 Final line search alpha, max atom move = 1 2.57163e-08 Iterations, force evaluations = 600 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0546 | 3.0546 | 3.0546 | 0.0 | 83.27 Neigh | 0.11343 | 0.11343 | 0.11343 | 0.0 | 3.09 Comm | 0.13677 | 0.13677 | 0.13677 | 0.0 | 3.73 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.03 Other | | 0.362 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3388 ave 3388 max 3388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680675 -10.737755 -10.737755 -12.235263 -1.2831416 3.234864 -38.657512 -10.737755 0 1680700 -10.738548 -10.738548 -0.53444965 -0.1770169 -0.97211343 -0.45421863 -10.738548 0 1680800 -10.738632 -10.738632 1.6844913 2.8910546 0.90986387 1.2525556 -10.738632 0 1680900 -10.738653 -10.738653 -0.07537318 0.21284722 -0.75102142 0.31205467 -10.738653 0 1681000 -10.738657 -10.738657 -0.37215295 -0.45532341 -0.57627372 -0.084861722 -10.738657 0 1681100 -10.73866 -10.73866 -0.015274828 0.016972282 -0.011736072 -0.051060694 -10.73866 0 1681200 -10.73866 -10.73866 -0.0069000143 -0.019715191 -0.013884693 0.012899842 -10.73866 0 1681300 -10.73866 -10.73866 0.017164157 0.02087821 0.021070004 0.0095442572 -10.73866 0 1681400 -10.73866 -10.73866 -0.0014097072 0.0099999074 0.0094758531 -0.023704882 -10.73866 0 1681500 -10.73866 -10.73866 -0.0030376325 0.02536196 -0.0079103051 -0.026564553 -10.73866 0 1681600 -10.73866 -10.73866 -1.6611674e-05 7.067726e-06 1.8934474e-05 -7.5837221e-05 -10.73866 0 1681615 -10.73866 -10.73866 9.4532678e-05 0.00014634859 0.00015631927 -1.9069819e-05 -10.73866 0 Loop time of 5.74893 on 1 procs for 940 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7377554583 -10.738659825 -10.738659825 Force two-norm initial, final = 0.10453 5.82796e-07 Force max component initial, final = 0.101642 4.10785e-07 Final line search alpha, max atom move = 1 4.10785e-07 Iterations, force evaluations = 940 1879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5211 | 4.5211 | 4.5211 | 0.0 | 78.64 Neigh | 0.20712 | 0.20712 | 0.20712 | 0.0 | 3.60 Comm | 0.21536 | 0.21536 | 0.21536 | 0.0 | 3.75 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Modify | 0.042579 | 0.042579 | 0.042579 | 0.0 | 0.74 Other | | 0.7625 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 1681615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681615 -10.746777 -10.746777 -10.888192 -3.1191964 5.0272434 -34.572623 -10.746777 0 1681700 -10.747515 -10.747515 -0.29859576 0.11958411 -0.46431721 -0.55105418 -10.747515 0 1681800 -10.747531 -10.747531 -0.01160332 -0.11138083 -0.13457565 0.21114652 -10.747531 0 1681900 -10.747531 -10.747531 -0.016056654 -0.024777547 -0.0098313999 -0.013561016 -10.747531 0 1681974 -10.747531 -10.747531 -0.00031071488 -0.00015289498 -0.00021578612 -0.00056346353 -10.747531 0 Loop time of 2.28682 on 1 procs for 359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7467768843 -10.7475311325 -10.7475311325 Force two-norm initial, final = 0.0945147 2.26085e-06 Force max component initial, final = 0.0908516 1.48092e-06 Final line search alpha, max atom move = 1 1.48092e-06 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6771 | 1.6771 | 1.6771 | 0.0 | 73.34 Neigh | 0.11832 | 0.11832 | 0.11832 | 0.0 | 5.17 Comm | 0.13718 | 0.13718 | 0.13718 | 0.0 | 6.00 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.021114 | 0.021114 | 0.021114 | 0.0 | 0.92 Other | | 0.333 | | | 14.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681974 -10.75439 -10.75439 -9.1090259 -5.5563153 6.9472629 -28.718025 -10.75439 0 1682000 -10.754851 -10.754851 1.8242358 -0.012011697 4.9846876 0.50003161 -10.754851 0 1682100 -10.754899 -10.754899 0.086850096 0.13788571 -0.024898196 0.14756278 -10.754899 0 1682200 -10.7549 -10.7549 -0.043743824 -0.05468733 -0.057587432 -0.01895671 -10.7549 0 1682300 -10.7549 -10.7549 0.0035992449 0.020512623 0.022144052 -0.031858941 -10.7549 0 1682400 -10.7549 -10.7549 -0.01659338 -0.0013944811 -0.002828604 -0.045557053 -10.7549 0 1682459 -10.7549 -10.7549 -0.00093556105 -0.0014897984 -0.0012427295 -7.4155214e-05 -10.7549 0 Loop time of 2.91279 on 1 procs for 485 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7543903962 -10.7549000794 -10.7549000794 Force two-norm initial, final = 0.0808741 6.39681e-06 Force max component initial, final = 0.0754319 3.9118e-06 Final line search alpha, max atom move = 1 3.9118e-06 Iterations, force evaluations = 485 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4918 | 2.4918 | 2.4918 | 0.0 | 85.55 Neigh | 0.060344 | 0.060344 | 0.060344 | 0.0 | 2.07 Comm | 0.095169 | 0.095169 | 0.095169 | 0.0 | 3.27 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.03 Other | | 0.2644 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682459 -10.759757 -10.759757 -6.3915224 -7.9899594 8.961626 -20.146234 -10.759757 0 1682500 -10.759994 -10.759994 -0.974289 -1.0889165 -0.61844893 -1.2155016 -10.759994 0 1682600 -10.760005 -10.760005 0.045019542 0.041227157 0.046146295 0.047685174 -10.760005 0 1682700 -10.760006 -10.760006 0.067076719 0.044976866 0.047756239 0.10849705 -10.760006 0 1682800 -10.760006 -10.760006 0.018128905 0.033415558 0.0076615401 0.013309617 -10.760006 0 1682900 -10.760006 -10.760006 0.00042058941 0.0019617299 -0.0016437411 0.00094377951 -10.760006 0 1682950 -10.760006 -10.760006 0.00011077362 0.00012905109 8.3587334e-05 0.00011968243 -10.760006 0 Loop time of 2.96172 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 = -10.7597569225 -10.76000562 -10.76000562 Force two-norm initial, final = 0.0627875 5.7796e-07 Force max component initial, final = 0.0528982 3.38813e-07 Final line search alpha, max atom move = 1 3.38813e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4531 | 2.4531 | 2.4531 | 0.0 | 82.83 Neigh | 0.045074 | 0.045074 | 0.045074 | 0.0 | 1.52 Comm | 0.099756 | 0.099756 | 0.099756 | 0.0 | 3.37 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.03 Other | | 0.3627 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682950 -10.762359 -10.762359 -3.2703013 -10.336507 10.175858 -9.6502549 -10.762359 0 1683000 -10.762424 -10.762424 -0.46191099 -0.91697324 0.18644389 -0.65520362 -10.762424 0 1683100 -10.762425 -10.762425 0.032920968 0.0093002917 0.057755768 0.031706843 -10.762425 0 1683200 -10.762426 -10.762426 0.064462783 0.0036202609 0.12972227 0.060045815 -10.762426 0 1683300 -10.762426 -10.762426 0.002722117 -0.0032058169 0.0027838781 0.0085882899 -10.762426 0 1683400 -10.762426 -10.762426 0.0089073051 0.0064996265 -0.0031697105 0.023391999 -10.762426 0 1683500 -10.762426 -10.762426 -0.00070859721 -0.00045843979 0.0039812269 -0.0056485787 -10.762426 0 1683600 -10.762426 -10.762426 -0.00018746562 -0.00057676019 -0.0003352923 0.00034965563 -10.762426 0 1683661 -10.762426 -10.762426 1.1532668e-07 5.7434841e-06 6.4118268e-06 -1.1809331e-05 -10.762426 0 Loop time of 4.24195 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7623591854 -10.7624256721 -10.7624256721 Force two-norm initial, final = 0.0461462 4.87624e-08 Force max component initial, final = 0.0271345 3.10026e-08 Final line search alpha, max atom move = 0.5 1.55013e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6113 | 3.6113 | 3.6113 | 0.0 | 85.13 Neigh | 0.024685 | 0.024685 | 0.024685 | 0.0 | 0.58 Comm | 0.13568 | 0.13568 | 0.13568 | 0.0 | 3.20 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.021722 | 0.021722 | 0.021722 | 0.0 | 0.51 Other | | 0.4484 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1683661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683661 -10.762278 -10.762278 0.21140374 -11.291876 11.333639 0.59244868 -10.762278 0 1683700 -10.762291 -10.762291 0.13448434 0.22633857 0.1708884 0.0062260509 -10.762291 0 1683800 -10.762291 -10.762291 0.032435568 0.027833417 0.018138095 0.051335191 -10.762291 0 1683900 -10.762291 -10.762291 0.0010426192 0.0034280514 7.3997686e-05 -0.0003741916 -10.762291 0 1683976 -10.762291 -10.762291 3.0555621e-05 9.6468524e-05 -0.00012370974 0.00011890808 -10.762291 0 Loop time of 1.88384 on 1 procs for 315 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.76227815 -10.7622908745 -10.7622908745 Force two-norm initial, final = 0.042056 5.2148e-07 Force max component initial, final = 0.0297489 3.24626e-07 Final line search alpha, max atom move = 1 3.24626e-07 Iterations, force evaluations = 315 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3069 | 1.3069 | 1.3069 | 0.0 | 69.38 Neigh | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.06 Comm | 0.10909 | 0.10909 | 0.10909 | 0.0 | 5.79 Output | 0.020454 | 0.020454 | 0.020454 | 0.0 | 1.09 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.03 Other | | 0.4457 | | | 23.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 2 Dangerous builds = 1 All done Total wall time: 2:50:42 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.25356 5.25356 5.25356 Created orthogonal box = (0 0 0) to (6.43428 3.71483 175.922) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.57903 7.42966 9.09944 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -10.623354 -10.623354 178.92891 -33.964378 -33.964378 604.71549 -10.623354 0 100 -10.719922 -10.719922 2.181805 -2.1680204 8.0687134 0.64472186 -10.719922 0 200 -10.721144 -10.721144 -0.30803223 1.4618758 -0.53921596 -1.8467565 -10.721144 0 300 -10.721394 -10.721394 -0.2025171 -0.46713274 -0.822467 0.68204843 -10.721394 0 400 -10.721459 -10.721459 -1.1641393 -1.5367508 -0.87190934 -1.0837579 -10.721459 0 500 -10.721481 -10.721481 0.098882247 -0.18970855 0.062668024 0.42368727 -10.721481 0 600 -10.721482 -10.721482 -0.076862088 0.21749475 -0.0058224988 -0.44225852 -10.721482 0 700 -10.721483 -10.721483 0.21625522 0.23136124 -0.15227071 0.56967514 -10.721483 0 800 -10.721587 -10.721587 -0.33885368 -0.48969166 -0.09462096 -0.43224842 -10.721587 0 900 -10.746725 -10.746725 7.1199106 11.564744 16.000539 -6.2055511 -10.746725 0 1000 -10.755166 -10.755166 -1.0367661 -14.223853 6.1266723 4.986883 -10.755166 0 1100 -10.759124 -10.759124 -0.01438018 4.7916677 -7.495531 2.6607227 -10.759124 0 1200 -10.76167 -10.76167 -7.9468867 -3.7598507 -11.038328 -9.0424815 -10.76167 0 1300 -10.762288 -10.762288 0.12210031 0.2266429 -7.8550602 7.9947182 -10.762288 0 1400 -10.762713 -10.762713 0.25641308 -0.0052163617 -1.3044642 2.0789198 -10.762713 0 1500 -10.762905 -10.762905 0.1327882 0.083978053 0.143208 0.17117855 -10.762905 0 1600 -10.763151 -10.763151 0.087102973 -0.2517305 0.27567762 0.2373618 -10.763151 0 1700 -10.763242 -10.763242 -0.063439 -0.26008708 0.20923479 -0.13946472 -10.763242 0 1800 -10.763266 -10.763266 -0.055271543 -0.06034604 -0.066167026 -0.039301564 -10.763266 0 1900 -10.763271 -10.763271 -0.094350541 -0.022565236 -0.073625469 -0.18686092 -10.763271 0 2000 -10.763274 -10.763274 -0.3887556 -0.55867571 -0.17945131 -0.42813979 -10.763274 0 2100 -10.763275 -10.763275 0.024235053 0.020015539 0.033141621 0.019548 -10.763275 0 2200 -10.763275 -10.763275 0.032673272 -0.043320025 -0.062397834 0.20373768 -10.763275 0 2300 -10.763275 -10.763275 0.0098815764 0.011761868 0.011275004 0.006607857 -10.763275 0 2400 -10.763275 -10.763275 0.00039491229 -0.0028045326 0.0036301549 0.0003591145 -10.763275 0 2500 -10.763275 -10.763275 0.00012718248 -0.00055855069 0.0002346881 0.00070541001 -10.763275 0 2600 -10.763275 -10.763275 1.6350385e-05 -2.7602895e-05 -0.00018956631 0.00026622036 -10.763275 0 2700 -10.763275 -10.763275 0.00048280208 -6.8470621e-05 6.7974896e-05 0.001448902 -10.763275 0 2800 -10.763275 -10.763275 1.458927e-05 7.2504078e-06 1.6788328e-05 1.9729074e-05 -10.763275 0 2812 -10.763275 -10.763275 -2.3581311e-07 -2.5289895e-07 -1.7659115e-07 -2.7794925e-07 -10.763275 0 Loop time of 18.7139 on 1 procs for 2812 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6233538896 -10.7632748265 -10.7632748265 Force two-norm initial, final = 1.67587 2.72689e-08 Force max component initial, final = 1.58709 4.60928e-09 Final line search alpha, max atom move = 0.5 2.30464e-09 Iterations, force evaluations = 2812 5609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.45 | 14.45 | 14.45 | 0.0 | 77.22 Neigh | 1.9916 | 1.9916 | 1.9916 | 0.0 | 10.64 Comm | 0.6903 | 0.6903 | 0.6903 | 0.0 | 3.69 Output | 0.017705 | 0.017705 | 0.017705 | 0.0 | 0.09 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.564 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 661 Dangerous builds = 402 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2812 -10.620617 -10.620617 180.58862 66.479925 -132.28918 607.57513 -10.620617 0 2900 -10.717272 -10.717272 1.0051795 0.80276168 0.50485476 1.707922 -10.717272 0 3000 -10.743952 -10.743952 -3.3039817 -8.4649455 2.4408424 -3.8878422 -10.743952 0 3100 -10.750485 -10.750485 2.3425654 -0.14620542 -2.5531036 9.7270051 -10.750485 0 3200 -10.760288 -10.760288 0.83299224 -1.0507852 -2.4327713 5.9825332 -10.760288 0 3300 -10.762082 -10.762082 0.34816946 -1.2229853 1.0370331 1.2304606 -10.762082 0 3400 -10.762417 -10.762417 1.0757169 0.74608425 6.5076447 -4.0265784 -10.762417 0 3500 -10.762514 -10.762514 0.62467653 0.11865186 1.0004654 0.75491238 -10.762514 0 3600 -10.762598 -10.762598 0.19961811 -0.71654992 0.29847671 1.0169275 -10.762598 0 3700 -10.762614 -10.762614 -0.009308341 0.24927995 -0.82206055 0.54485558 -10.762614 0 3800 -10.762627 -10.762627 -0.96122295 -1.1744301 -0.81571317 -0.89352559 -10.762627 0 3900 -10.762637 -10.762637 -0.19902449 0.004175131 -0.37444006 -0.22680853 -10.762637 0 4000 -10.762645 -10.762645 0.23860235 0.16967509 0.68370545 -0.13757349 -10.762645 0 4100 -10.762647 -10.762647 -0.13597782 -0.086336123 -0.12836131 -0.19323601 -10.762647 0 4200 -10.762649 -10.762649 -0.0093740365 -0.16634961 -0.21350307 0.35173058 -10.762649 0 4300 -10.762653 -10.762653 -0.0027972916 -0.017395282 -0.03076619 0.039769597 -10.762653 0 4400 -10.762653 -10.762653 0.16767323 0.10827858 0.19285743 0.20188369 -10.762653 0 4500 -10.762653 -10.762653 -0.066429584 0.019358564 -0.068276661 -0.15037066 -10.762653 0 4600 -10.762654 -10.762654 -0.0061880232 0.11157829 -0.070258203 -0.059884152 -10.762654 0 4700 -10.762654 -10.762654 0.013926648 0.048400864 0.0068866995 -0.013507619 -10.762654 0 4800 -10.762654 -10.762654 -0.028891657 -0.038619827 -0.00059536345 -0.04745978 -10.762654 0 4900 -10.762654 -10.762654 -0.0097812873 -0.015406752 -0.027338304 0.013401195 -10.762654 0 5000 -10.762654 -10.762654 -0.0048458547 -0.0079052145 0.00066621942 -0.0072985691 -10.762654 0 5100 -10.762654 -10.762654 -0.005486749 -0.0060599205 0.0014184748 -0.011818801 -10.762654 0 5200 -10.762654 -10.762654 -0.0023768071 -0.008385147 0.0015632824 -0.00030855675 -10.762654 0 5300 -10.762654 -10.762654 -0.00050379207 -0.0019138686 -0.0011535567 0.001556049 -10.762654 0 5400 -10.762654 -10.762654 -0.0015822885 -0.0033592802 -0.0054769563 0.004089371 -10.762654 0 5500 -10.762654 -10.762654 -5.7142957e-05 -8.3034806e-05 -0.00010990175 2.1507685e-05 -10.762654 0 5592 -10.762654 -10.762654 -2.8613451e-06 4.8420526e-06 5.5199971e-07 -1.3978088e-05 -10.762654 0 Loop time of 17.6225 on 1 procs for 2780 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6206169136 -10.7626539131 -10.7626539131 Force two-norm initial, final = 1.72175 7.25977e-08 Force max component initial, final = 1.59471 3.66865e-08 Final line search alpha, max atom move = 1 3.66865e-08 Iterations, force evaluations = 2780 5547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.246 | 14.246 | 14.246 | 0.0 | 80.84 Neigh | 1.3602 | 1.3602 | 1.3602 | 0.0 | 7.72 Comm | 0.51868 | 0.51868 | 0.51868 | 0.0 | 2.94 Output | 0.021307 | 0.021307 | 0.021307 | 0.0 | 0.12 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.477 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 387 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5592 -10.762622 -10.762622 0.044362244 -1.8566055 1.8624377 0.12725454 -10.762622 0 5600 -10.762623 -10.762623 0.10179664 0.038319062 0.13347145 0.13359942 -10.762623 0 5700 -10.762623 -10.762623 -0.0025018388 0.0050620553 0.0068687771 -0.019436349 -10.762623 0 5800 -10.762623 -10.762623 0.0062579329 0.016446936 0.0017410734 0.0005857899 -10.762623 0 5900 -10.762623 -10.762623 0.00024964869 0.00012965085 0.00028047432 0.00033882092 -10.762623 0 5962 -10.762623 -10.762623 2.3445682e-07 5.1617965e-06 -5.8986386e-06 1.4402126e-06 -10.762623 0 Loop time of 2.14318 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7626224163 -10.7626227635 -10.7626227635 Force two-norm initial, final = 0.0069163 1.00279e-07 Force max component initial, final = 0.00488853 2.25273e-08 Final line search alpha, max atom move = 0.5 1.12637e-08 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8565 | 1.8565 | 1.8565 | 0.0 | 86.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049969 | 0.049969 | 0.049969 | 0.0 | 2.33 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.04 Other | | 0.2358 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5962 -10.762531 -10.762531 0.12861256 -1.8596098 1.8734136 0.37203384 -10.762531 0 6000 -10.762531 -10.762531 -0.00010870197 0.0029174022 0.0076104871 -0.010853995 -10.762531 0 6100 -10.762531 -10.762531 0.0018391432 -0.0016823958 0.009975606 -0.0027757805 -10.762531 0 6200 -10.762531 -10.762531 -0.0034955907 -0.0049996039 0.0010505288 -0.006537697 -10.762531 0 6253 -10.762531 -10.762531 -9.4752012e-07 -1.7960959e-05 1.0090869e-05 5.0275294e-06 -10.762531 0 Loop time of 1.69678 on 1 procs for 291 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.762530811 -10.7625312179 -10.7625312179 Force two-norm initial, final = 0.00700541 9.63214e-08 Force max component initial, final = 0.00491735 4.71465e-08 Final line search alpha, max atom move = 1 4.71465e-08 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3192 | 1.3192 | 1.3192 | 0.0 | 77.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010566 | 0.010566 | 0.010566 | 0.0 | 0.62 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.04 Other | | 0.3664 | | | 21.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6253 -10.762382 -10.762382 0.20893416 -1.8583423 1.8804389 0.6047059 -10.762382 0 6300 -10.762382 -10.762382 -0.073416352 -0.022394557 -0.13997821 -0.057876294 -10.762382 0 6400 -10.762382 -10.762382 -0.0028675948 -0.020727746 0.019663487 -0.0075385255 -10.762382 0 6500 -10.762382 -10.762382 0.00075826542 0.0014281844 -0.0021722837 0.0030188956 -10.762382 0 6600 -10.762382 -10.762382 0.00063881082 0.0011166893 0.00082250121 -2.2758071e-05 -10.762382 0 6643 -10.762382 -10.762382 -1.2297824e-05 -1.2908097e-05 5.0480929e-06 -2.9033468e-05 -10.762382 0 Loop time of 2.24537 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7623817664 -10.7623822905 -10.7623822905 Force two-norm initial, final = 0.00713225 1.04675e-07 Force max component initial, final = 0.00493581 7.62073e-08 Final line search alpha, max atom move = 0.5 3.81036e-08 Iterations, force evaluations = 390 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8743 | 1.8743 | 1.8743 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11165 | 0.11165 | 0.11165 | 0.0 | 4.97 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.03 Other | | 0.2585 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6643 -10.762178 -10.762178 0.28506111 -1.8528972 1.8835046 0.82457596 -10.762178 0 6700 -10.762179 -10.762179 -0.056541663 -0.10400159 -0.0085149133 -0.057108489 -10.762179 0 6800 -10.762179 -10.762179 -0.0084196552 -0.0024665945 -0.020215193 -0.0025771781 -10.762179 0 6900 -10.762179 -10.762179 -4.2653521e-05 0.0028391652 -0.00039782292 -0.0025693028 -10.762179 0 7000 -10.762179 -10.762179 -4.8930919e-06 0.00015802758 5.1805039e-05 -0.00022451189 -10.762179 0 7100 -10.762179 -10.762179 9.8984613e-05 0.00050911048 -0.0001281389 -8.4017743e-05 -10.762179 0 7200 -10.762179 -10.762179 -3.1336345e-05 -2.4115202e-06 -3.9659558e-05 -5.1937957e-05 -10.762179 0 7300 -10.762179 -10.762179 -2.7423665e-05 -5.3379988e-06 -4.8607492e-05 -2.8325505e-05 -10.762179 0 7349 -10.762179 -10.762179 -4.6673547e-10 6.5592342e-11 4.0953441e-09 -5.5611429e-09 -10.762179 0 Loop time of 4.10813 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7621784932 -10.7621791819 -10.7621791819 Force two-norm initial, final = 0.00728597 2.20141e-09 Force max component initial, final = 0.00494389 5.0061e-10 Final line search alpha, max atom move = 0.5 2.50305e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5554 | 3.5554 | 3.5554 | 0.0 | 86.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16029 | 0.16029 | 0.16029 | 0.0 | 3.90 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.03 Other | | 0.3908 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7349 -10.761924 -10.761924 0.35681201 -1.8434605 1.8826925 1.031204 -10.761924 0 7400 -10.761925 -10.761925 0.032929323 0.014043371 0.0051829512 0.079561646 -10.761925 0 7500 -10.761925 -10.761925 -0.0014923954 -0.04899702 0.0034166487 0.041103185 -10.761925 0 7600 -10.761925 -10.761925 -0.0020785198 -0.0046976303 -0.0015155115 -2.2417717e-05 -10.761925 0 7700 -10.761925 -10.761925 -0.00033134572 0.00011894458 0.00080423497 -0.0019172167 -10.761925 0 7800 -10.761925 -10.761925 -9.0851109e-05 -0.0031842028 0.0013306887 0.0015809608 -10.761925 0 7900 -10.761925 -10.761925 -3.1365229e-05 -0.00016844828 0.00013897732 -6.4624726e-05 -10.761925 0 8000 -10.761925 -10.761925 6.3845812e-07 -5.7688753e-07 1.5841024e-06 9.0815955e-07 -10.761925 0 8080 -10.761925 -10.761925 -1.0340353e-07 -8.7311847e-08 -9.6997996e-08 -1.2590074e-07 -10.761925 0 Loop time of 4.26827 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.761924352 -10.7619252424 -10.7619252424 Force two-norm initial, final = 0.00745673 5.84429e-10 Force max component initial, final = 0.0049418 3.3047e-10 Final line search alpha, max atom move = 0.5 1.65235e-10 Iterations, force evaluations = 731 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6147 | 3.6147 | 3.6147 | 0.0 | 84.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12003 | 0.12003 | 0.12003 | 0.0 | 2.81 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0014322 | 0.0014322 | 0.0014322 | 0.0 | 0.03 Other | | 0.5319 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8080 -10.761623 -10.761623 0.42398058 -1.8302398 1.878097 1.2240846 -10.761623 0 8100 -10.761624 -10.761624 -0.0098952141 -0.052867856 0.023373603 -0.00019138959 -10.761624 0 8200 -10.761624 -10.761624 -0.018839244 -0.033089607 0.050469669 -0.073897794 -10.761624 0 8300 -10.761624 -10.761624 -0.0013590165 -0.014110891 -0.00047527071 0.010509113 -10.761624 0 8400 -10.761624 -10.761624 -0.00029398228 0.0025222192 -0.003471022 6.6855968e-05 -10.761624 0 8462 -10.761624 -10.761624 -1.5960094e-06 -1.570127e-05 -1.0438982e-05 2.1352224e-05 -10.761624 0 Loop time of 2.21186 on 1 procs for 382 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7616228159 -10.7616239355 -10.7616239355 Force two-norm initial, final = 0.00763562 1.74869e-07 Force max component initial, final = 0.00492979 5.60468e-08 Final line search alpha, max atom move = 0.5 2.80234e-08 Iterations, force evaluations = 382 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9606 | 1.9606 | 1.9606 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074937 | 0.074937 | 0.074937 | 0.0 | 3.39 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.04 Other | | 0.1754 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8462 -10.76128 -10.76128 0.279989 -2.3140157 1.8375452 1.3164375 -10.76128 0 8500 -10.761281 -10.761281 0.053810214 0.1657978 -0.045740488 0.041373332 -10.761281 0 8600 -10.761281 -10.761281 -0.0001355768 -0.0024145835 0.00053464559 0.0014732075 -10.761281 0 8700 -10.761281 -10.761281 -4.9561127e-05 3.3399736e-05 -0.00011900259 -6.3080527e-05 -10.761281 0 8800 -10.761281 -10.761281 7.5423348e-06 -2.2110863e-06 9.912673e-06 1.4925418e-05 -10.761281 0 8822 -10.761281 -10.761281 6.5874938e-08 -9.1396132e-06 2.1411191e-06 7.196119e-06 -10.761281 0 Loop time of 2.10182 on 1 procs for 360 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7612796688 -10.7612809461 -10.7612809461 Force two-norm initial, final = 0.00853 4.48039e-08 Force max component initial, final = 0.00607412 2.39924e-08 Final line search alpha, max atom move = 0.5 1.19962e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8529 | 1.8529 | 1.8529 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10696 | 0.10696 | 0.10696 | 0.0 | 5.09 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.03 Other | | 0.1412 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8822 -10.760898 -10.760898 0.53853655 -1.8072974 1.857702 1.565205 -10.760898 0 8900 -10.760899 -10.760899 0.0061551094 -0.041924242 0.098528058 -0.038138488 -10.760899 0 9000 -10.760899 -10.760899 -0.0076267124 -0.011777771 -0.0058818554 -0.0052205109 -10.760899 0 9100 -10.760899 -10.760899 -0.00012366657 -0.004318365 0.0037669925 0.00018037283 -10.760899 0 9161 -10.760899 -10.760899 5.2785061e-06 -5.4719245e-05 -6.5589269e-05 0.00013614403 -10.760899 0 Loop time of 1.98268 on 1 procs for 339 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7608977343 -10.7608993547 -10.7608993547 Force two-norm initial, final = 0.00800632 7.32523e-07 Force max component initial, final = 0.00487637 3.57368e-07 Final line search alpha, max atom move = 1 3.57368e-07 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7413 | 1.7413 | 1.7413 | 0.0 | 87.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048851 | 0.048851 | 0.048851 | 0.0 | 2.46 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.03 Other | | 0.1918 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9161 -10.760481 -10.760481 0.18201753 -2.2639312 1.7785119 1.0314719 -10.760481 0 9200 -10.760483 -10.760483 -0.034165331 -0.018592624 -0.044926857 -0.038976512 -10.760483 0 9300 -10.760483 -10.760483 -0.014021544 -0.012050984 0.0052641388 -0.035277787 -10.760483 0 9400 -10.760483 -10.760483 -0.00014685636 -0.0003136797 5.1238772e-05 -0.00017812814 -10.760483 0 9453 -10.760483 -10.760483 4.0182732e-06 -1.8900871e-05 -8.0532438e-05 0.00011148813 -10.760483 0 Loop time of 1.71747 on 1 procs for 292 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7604813183 -10.7604826925 -10.7604826925 Force two-norm initial, final = 0.00808394 4.86026e-07 Force max component initial, final = 0.00594281 2.92652e-07 Final line search alpha, max atom move = 1 2.92652e-07 Iterations, force evaluations = 292 583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3363 | 1.3363 | 1.3363 | 0.0 | 77.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010566 | 0.010566 | 0.010566 | 0.0 | 0.62 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.03 Other | | 0.3699 | | | 21.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9453 -10.760035 -10.760035 0.42791579 -2.2634879 1.7935958 1.7536395 -10.760035 0 9500 -10.760037 -10.760037 0.044783307 0.015991288 -0.12115196 0.2395106 -10.760037 0 9600 -10.760037 -10.760037 -0.010890453 -0.0055841936 -0.007816832 -0.019270334 -10.760037 0 9695 -10.760037 -10.760037 -0.00019095457 0.00079483857 0.00036668923 -0.0017343915 -10.760037 0 Loop time of 1.4162 on 1 procs for 242 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7600348228 -10.7600368588 -10.7600368588 Force two-norm initial, final = 0.00893575 5.74154e-06 Force max component initial, final = 0.00594168 4.55272e-06 Final line search alpha, max atom move = 1 4.55272e-06 Iterations, force evaluations = 242 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1686 | 1.1686 | 1.1686 | 0.0 | 82.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10251 | 0.10251 | 0.10251 | 0.0 | 7.24 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.03 Other | | 0.1445 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9695 -10.759562 -10.759562 0.66950125 -1.75236 1.8040754 1.9567884 -10.759562 0 9700 -10.759564 -10.759564 0.1153682 -0.84618728 1.4766419 -0.28435002 -10.759564 0 9800 -10.759565 -10.759565 -0.00026406858 0.00056677039 0.0057921086 -0.0071510847 -10.759565 0 9900 -10.759565 -10.759565 -0.0018107092 -0.0047642947 -0.0029554992 0.0022876661 -10.759565 0 10000 -10.759565 -10.759565 0.00024793382 0.00038513517 0.00027100307 8.7663214e-05 -10.759565 0 10100 -10.759565 -10.759565 5.6062044e-07 -1.0830384e-06 5.5976507e-07 2.2051346e-06 -10.759565 0 10200 -10.759565 -10.759565 4.3017193e-07 1.6565598e-07 1.8944376e-06 -7.6957781e-07 -10.759565 0 10222 -10.759565 -10.759565 -1.3059529e-06 -1.5080111e-06 -2.4072291e-06 -2.6184035e-09 -10.759565 0 Loop time of 3.06539 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 = -10.7595623539 -10.7595647151 -10.7595647151 Force two-norm initial, final = 0.00845109 7.50581e-09 Force max component initial, final = 0.00513666 6.319e-09 Final line search alpha, max atom move = 1 6.319e-09 Iterations, force evaluations = 527 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4783 | 2.4783 | 2.4783 | 0.0 | 80.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1166 | 0.1166 | 0.1166 | 0.0 | 3.80 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.03 Other | | 0.4692 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10222 -10.759064 -10.759064 0.70781744 -1.7222825 1.779203 2.0665318 -10.759064 0 10300 -10.759067 -10.759067 -0.0056535254 -0.060202194 -0.020207694 0.063449311 -10.759067 0 10400 -10.759067 -10.759067 -0.0039187476 0.0012419769 -0.026418605 0.013420385 -10.759067 0 10500 -10.759067 -10.759067 -0.017806603 -0.0085813 -0.027804175 -0.017034334 -10.759067 0 10600 -10.759067 -10.759067 0.0024617896 0.0055613351 -0.0063552618 0.0081792954 -10.759067 0 10700 -10.759067 -10.759067 9.4060234e-05 -0.00012842079 0.0009440014 -0.00053339991 -10.759067 0 10707 -10.759067 -10.759067 0.00017980364 0.00050138248 0.00012891243 -9.0883996e-05 -10.759067 0 Loop time of 2.83246 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7590642091 -10.7590667913 -10.7590667913 Force two-norm initial, final = 0.00856081 1.5316e-06 Force max component initial, final = 0.00542486 1.31627e-06 Final line search alpha, max atom move = 1 1.31627e-06 Iterations, force evaluations = 485 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5449 | 2.5449 | 2.5449 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074834 | 0.074834 | 0.074834 | 0.0 | 2.64 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.021338 | 0.021338 | 0.021338 | 0.0 | 0.75 Other | | 0.1912 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10707 -10.758544 -10.758544 0.74143063 -1.6886326 1.7521226 2.1608019 -10.758544 0 10800 -10.758547 -10.758547 -0.0013767903 -0.0024915972 -0.001255975 -0.00038279883 -10.758547 0 10900 -10.758547 -10.758547 -4.3125273e-06 -1.3130596e-05 -3.0958244e-05 3.1151259e-05 -10.758547 0 10967 -10.758547 -10.758547 -3.7236965e-07 -2.4434673e-06 4.4169431e-06 -3.0905848e-06 -10.758547 0 Loop time of 1.53638 on 1 procs for 260 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7585437225 -10.758546511 -10.758546511 Force two-norm initial, final = 0.00864458 2.2692e-08 Force max component initial, final = 0.00567246 1.15951e-08 Final line search alpha, max atom move = 0.5 5.79756e-09 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3067 | 1.3067 | 1.3067 | 0.0 | 85.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046158 | 0.046158 | 0.046158 | 0.0 | 3.00 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.03 Other | | 0.1829 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10967 -10.758004 -10.758004 0.77007723 -1.6538954 1.7222279 2.2418991 -10.758004 0 11000 -10.758007 -10.758007 0.0028547304 0.02633677 -0.030446541 0.012673962 -10.758007 0 11100 -10.758007 -10.758007 0.00090036012 0.00028816357 0.0019442514 0.00046866539 -10.758007 0 11200 -10.758007 -10.758007 3.3065506e-05 0.00023477222 9.285029e-05 -0.00022842599 -10.758007 0 11300 -10.758007 -10.758007 -2.2683969e-06 2.1918466e-06 -4.4362141e-06 -4.5608232e-06 -10.758007 0 11320 -10.758007 -10.758007 6.1370689e-07 -6.416951e-07 2.0130189e-06 4.6979689e-07 -10.758007 0 Loop time of 2.07514 on 1 procs for 353 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7580042356 -10.7580072032 -10.7580072032 Force two-norm initial, final = 0.00870653 7.02228e-09 Force max component initial, final = 0.0058855 5.28461e-09 Final line search alpha, max atom move = 0.5 2.64231e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8873 | 1.8873 | 1.8873 | 0.0 | 90.95 Neigh | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.05 Comm | 0.029219 | 0.029219 | 0.029219 | 0.0 | 1.41 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.03 Other | | 0.1567 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 11320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11320 -10.757449 -10.757449 0.79442561 -1.616781 1.6900997 2.3099582 -10.757449 0 11400 -10.757452 -10.757452 0.04437682 0.013855833 0.13802092 -0.018746292 -10.757452 0 11500 -10.757452 -10.757452 -0.0022943859 -0.078556501 0.033558601 0.038114742 -10.757452 0 11600 -10.757452 -10.757452 -0.019917989 -0.033595971 -0.037867188 0.01170919 -10.757452 0 11700 -10.757452 -10.757452 0.0022790684 0.0015575117 0.00246639 0.0028133035 -10.757452 0 11800 -10.757452 -10.757452 0.00072531765 -0.00023552162 0.0003253748 0.0020860998 -10.757452 0 11900 -10.757452 -10.757452 0.00086610668 0.0029697875 -5.797663e-05 -0.00031349088 -10.757452 0 12000 -10.757452 -10.757452 0.00070871618 6.0575463e-05 0.0017384747 0.00032709834 -10.757452 0 12031 -10.757452 -10.757452 2.525407e-07 -2.5917218e-05 6.8302883e-06 1.9844552e-05 -10.757452 0 Loop time of 4.15929 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7574489656 -10.7574520881 -10.7574520881 Force two-norm initial, final = 0.00874409 2.94238e-07 Force max component initial, final = 0.00606433 6.8045e-08 Final line search alpha, max atom move = 0.5 3.40225e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5767 | 3.5767 | 3.5767 | 0.0 | 85.99 Neigh | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.03 Comm | 0.148 | 0.148 | 0.148 | 0.0 | 3.56 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.017706 | 0.017706 | 0.017706 | 0.0 | 0.43 Other | | 0.4155 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 12031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12031 -10.756881 -10.756881 0.81442667 -1.5780106 1.6557969 2.3654937 -10.756881 0 12100 -10.756884 -10.756884 0.0067294227 -0.018510545 0.029327403 0.00937141 -10.756884 0 12200 -10.756884 -10.756884 0.0017763406 0.013224826 -0.0072570791 -0.0006387249 -10.756884 0 12300 -10.756884 -10.756884 -0.013835657 -0.028005221 0.0011228547 -0.014624603 -10.756884 0 12400 -10.756884 -10.756884 -0.0010175175 -0.00099673175 -0.00094087273 -0.001114948 -10.756884 0 12477 -10.756884 -10.756884 -0.00029683458 -9.8600657e-05 -0.00039796809 -0.000393935 -10.756884 0 Loop time of 2.62052 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.756881017 -10.7568842668 -10.7568842668 Force two-norm initial, final = 0.00875773 1.91273e-06 Force max component initial, final = 0.00621029 1.04481e-06 Final line search alpha, max atom move = 1 1.04481e-06 Iterations, force evaluations = 446 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2889 | 2.2889 | 2.2889 | 0.0 | 87.34 Neigh | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.04 Comm | 0.073167 | 0.073167 | 0.073167 | 0.0 | 2.79 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.03 Other | | 0.2564 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 12477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12477 -10.756308 -10.756308 0.41721883 -2.0173996 1.5545325 1.7145236 -10.756308 0 12500 -10.75631 -10.75631 0.018739379 0.028422873 -0.010604933 0.038400198 -10.75631 0 12600 -10.75631 -10.75631 0.02810251 0.019275391 -0.0022476533 0.067279791 -10.75631 0 12700 -10.75631 -10.75631 0.0014608202 -0.0007763099 0.00054698993 0.0046117804 -10.75631 0 12800 -10.75631 -10.75631 1.9033695e-05 -5.5742597e-06 2.6853815e-05 3.5821531e-05 -10.75631 0 12808 -10.75631 -10.75631 3.9704448e-05 2.4533007e-05 -3.8193112e-05 0.00013277345 -10.75631 0 Loop time of 1.93574 on 1 procs for 331 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7563077432 -10.7563104186 -10.7563104186 Force two-norm initial, final = 0.00817665 3.7819e-07 Force max component initial, final = 0.00529656 3.48584e-07 Final line search alpha, max atom move = 1 3.48584e-07 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.671 | 1.671 | 1.671 | 0.0 | 86.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069149 | 0.069149 | 0.069149 | 0.0 | 3.57 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.03 Other | | 0.1948 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12808 -10.755727 -10.755727 0.83526107 -1.5053793 1.5826903 2.4284722 -10.755727 0 12900 -10.75573 -10.75573 0.037092181 0.012994437 0.023198677 0.075083428 -10.75573 0 13000 -10.75573 -10.75573 -0.0025505534 -0.0071482616 -0.0069411954 0.0064377967 -10.75573 0 13100 -10.75573 -10.75573 -0.01368019 -0.017919175 -0.01701185 -0.0061095453 -10.75573 0 13200 -10.75573 -10.75573 -0.0014397396 -0.00066030861 -0.002272282 -0.0013866282 -10.75573 0 13300 -10.75573 -10.75573 -0.00014402098 -3.4383457e-05 -0.00024103845 -0.00015664103 -10.75573 0 13312 -10.75573 -10.75573 -0.00043580268 -0.00069231974 -0.0001540971 -0.00046099121 -10.75573 0 Loop time of 2.95326 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7557270049 -10.7557304084 -10.7557304084 Force two-norm initial, final = 0.00870234 2.22652e-06 Force max component initial, final = 0.0063759 1.81779e-06 Final line search alpha, max atom move = 1 1.81779e-06 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4296 | 2.4296 | 2.4296 | 0.0 | 82.27 Neigh | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.03 Comm | 0.18976 | 0.18976 | 0.18976 | 0.0 | 6.43 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.03 Other | | 0.3318 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 13312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13312 -10.755143 -10.755143 0.84262606 -1.4633223 1.5427332 2.4484673 -10.755143 0 13400 -10.755146 -10.755146 0.00077352306 0.0046399672 0.0081167264 -0.010436124 -10.755146 0 13500 -10.755146 -10.755146 -0.0036749663 0.0038657979 -0.0049338609 -0.009956836 -10.755146 0 13600 -10.755146 -10.755146 -0.00053445068 -0.00050030633 -0.0012443734 0.0001413277 -10.755146 0 13678 -10.755146 -10.755146 -1.2681074e-08 -2.117956e-06 -8.4253397e-07 2.9224468e-06 -10.755146 0 Loop time of 2.14793 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7551428033 -10.7551462476 -10.7551462476 Force two-norm initial, final = 0.00864394 2.25639e-08 Force max component initial, final = 0.00642858 7.67295e-09 Final line search alpha, max atom move = 0.5 3.83647e-09 Iterations, force evaluations = 366 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8036 | 1.8036 | 1.8036 | 0.0 | 83.97 Neigh | 0.02151 | 0.02151 | 0.02151 | 0.0 | 1.00 Comm | 0.070365 | 0.070365 | 0.070365 | 0.0 | 3.28 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.03 Other | | 0.2516 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 13678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13678 -10.754557 -10.754557 0.84719987 -1.4188477 1.5015335 2.4589139 -10.754557 0 13700 -10.75456 -10.75456 0.19483191 -0.34069611 0.41752412 0.5076677 -10.75456 0 13800 -10.75456 -10.75456 -0.027167591 -0.0051553016 -0.0099560859 -0.066391385 -10.75456 0 13900 -10.754561 -10.754561 -0.002285028 -0.0028777207 -0.0011588338 -0.0028185294 -10.754561 0 14000 -10.754561 -10.754561 -0.0059298709 -0.0044055079 -0.010500565 -0.0028835401 -10.754561 0 14033 -10.754561 -10.754561 2.9820063e-08 -1.1842236e-06 1.7481567e-06 -4.7447292e-07 -10.754561 0 Loop time of 2.07692 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7545570437 -10.7545605017 -10.7545605017 Force two-norm initial, final = 0.00856389 3.20261e-07 Force max component initial, final = 0.00645619 5.82598e-08 Final line search alpha, max atom move = 0.5 2.91299e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7791 | 1.7791 | 1.7791 | 0.0 | 85.66 Neigh | 0.017327 | 0.017327 | 0.017327 | 0.0 | 0.83 Comm | 0.053716 | 0.053716 | 0.053716 | 0.0 | 2.59 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.021128 | 0.021128 | 0.021128 | 0.0 | 1.02 Other | | 0.2055 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 14033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14033 -10.753972 -10.753972 0.84780933 -1.3741893 1.4588173 2.4587999 -10.753972 0 14100 -10.753975 -10.753975 -0.062397483 -0.18530977 0.1054155 -0.10729818 -10.753975 0 14200 -10.753976 -10.753976 -0.0081036604 0.021753392 -0.056207892 0.010143519 -10.753976 0 14300 -10.753976 -10.753976 0.0074199214 0.0037727224 0.007859118 0.010627924 -10.753976 0 14400 -10.753976 -10.753976 0.0049308485 0.00605401 0.0047517142 0.0039868213 -10.753976 0 14500 -10.753976 -10.753976 -2.6159345e-05 2.2605056e-05 -1.3469159e-05 -8.7613933e-05 -10.753976 0 14600 -10.753976 -10.753976 -8.7175626e-09 -1.4978314e-08 -1.397559e-08 2.8012169e-09 -10.753976 0 14700 -10.753976 -10.753976 4.1073328e-11 3.9815585e-12 -1.1726863e-10 2.3650705e-10 -10.753976 0 14701 -10.753976 -10.753976 1.4316822e-09 2.488958e-09 1.8785078e-09 -7.2419303e-11 -10.753976 0 Loop time of 3.91761 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7539721514 -10.7539755956 -10.7539755956 Force two-norm initial, final = 0.00846192 8.27998e-12 Force max component initial, final = 0.00645608 6.53566e-12 Final line search alpha, max atom move = 1 6.53566e-12 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3579 | 3.3579 | 3.3579 | 0.0 | 85.71 Neigh | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.03 Comm | 0.14225 | 0.14225 | 0.14225 | 0.0 | 3.63 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0013115 | 0.0013115 | 0.0013115 | 0.0 | 0.03 Other | | 0.4149 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 14701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14701 -10.75339 -10.75339 0.8450696 -1.328793 1.4148786 2.4491233 -10.75339 0 14800 -10.753394 -10.753394 -0.0014323572 0.00079783468 -0.0023577162 -0.0027371902 -10.753394 0 14900 -10.753394 -10.753394 -0.0071639646 -0.0019716653 -0.011138886 -0.0083813427 -10.753394 0 15000 -10.753394 -10.753394 -1.4276442e-05 -9.2462509e-06 -1.8160595e-05 -1.5422479e-05 -10.753394 0 15056 -10.753394 -10.753394 1.2242937e-09 1.5873569e-08 -1.9304121e-08 7.1034329e-09 -10.753394 0 Loop time of 2.07752 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7533904074 -10.7533938138 -10.7533938138 Force two-norm initial, final = 0.0083392 6.94467e-09 Force max component initial, final = 0.00643086 1.40469e-09 Final line search alpha, max atom move = 0.5 7.02347e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8085 | 1.8085 | 1.8085 | 0.0 | 87.05 Neigh | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.05 Comm | 0.033304 | 0.033304 | 0.033304 | 0.0 | 1.60 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.03 Other | | 0.2338 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15056 -10.752814 -10.752814 0.83915631 -1.2827769 1.3698533 2.4303925 -10.752814 0 15100 -10.752817 -10.752817 -0.0048430366 0.0061503041 -0.0020841167 -0.018595297 -10.752817 0 15200 -10.752817 -10.752817 0.0043725153 -0.003088934 0.023398043 -0.0071915632 -10.752817 0 15300 -10.752817 -10.752817 -0.0035642392 -0.0058267139 -0.0016492061 -0.0032167977 -10.752817 0 15400 -10.752817 -10.752817 0.0059862585 0.0092269439 0.0017122725 0.0070195591 -10.752817 0 15500 -10.752817 -10.752817 -0.00033343744 -0.00022152873 -0.00083846952 5.9685928e-05 -10.752817 0 15558 -10.752817 -10.752817 -2.7630192e-05 -3.9340568e-05 -1.5741939e-05 -2.780807e-05 -10.752817 0 Loop time of 2.92471 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 = -10.7528139575 -10.7528173024 -10.7528173024 Force two-norm initial, final = 0.00819666 1.84617e-07 Force max component initial, final = 0.00638186 1.03309e-07 Final line search alpha, max atom move = 1 1.03309e-07 Iterations, force evaluations = 502 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3973 | 2.3973 | 2.3973 | 0.0 | 81.97 Neigh | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.04 Comm | 0.15716 | 0.15716 | 0.15716 | 0.0 | 5.37 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.03 Other | | 0.368 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15558 -10.752245 -10.752245 0.83021772 -1.2362884 1.3238492 2.4030924 -10.752245 0 15600 -10.752248 -10.752248 0.0088944062 0.0049518309 -0.061287737 0.083019125 -10.752248 0 15700 -10.752248 -10.752248 0.0065154931 0.0093203647 -0.0044280568 0.014654171 -10.752248 0 15800 -10.752248 -10.752248 -0.00081550668 -0.00025538788 -0.0014414179 -0.00074971424 -10.752248 0 15883 -10.752248 -10.752248 -1.5450735e-05 -1.3364457e-05 -1.6435709e-05 -1.6552039e-05 -10.752248 0 Loop time of 1.88078 on 1 procs for 325 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7522448101 -10.7522480718 -10.7522480718 Force two-norm initial, final = 0.00803524 8.83313e-08 Force max component initial, final = 0.00631035 4.34641e-08 Final line search alpha, max atom move = 1 4.34641e-08 Iterations, force evaluations = 325 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.653 | 1.653 | 1.653 | 0.0 | 87.89 Neigh | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.06 Comm | 0.048329 | 0.048329 | 0.048329 | 0.0 | 2.57 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.03 Other | | 0.1776 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15883 -10.751685 -10.751685 0.81849549 -1.1893235 1.2770149 2.3677951 -10.751685 0 15900 -10.751688 -10.751688 -0.43906098 -0.12236068 -0.61844638 -0.57637587 -10.751688 0 16000 -10.751688 -10.751688 -0.015602671 -0.040814374 -0.0188058 0.012812161 -10.751688 0 16100 -10.751688 -10.751688 0.017705698 0.026958114 0.022971045 0.0031879338 -10.751688 0 16200 -10.751688 -10.751688 -0.026920718 -0.026548553 -0.040930015 -0.013283585 -10.751688 0 16300 -10.751688 -10.751688 -0.0036831291 -0.0056040235 -0.0042342241 -0.0012111396 -10.751688 0 16400 -10.751688 -10.751688 -0.002883974 -0.0013546729 -0.0023597491 -0.0049374999 -10.751688 0 16445 -10.751688 -10.751688 0.00048770478 0.00069200079 0.00059491166 0.00017620188 -10.751688 0 Loop time of 3.29955 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7516848408 -10.7516880008 -10.7516880008 Force two-norm initial, final = 0.00785602 2.56398e-06 Force max component initial, final = 0.00621784 1.8173e-06 Final line search alpha, max atom move = 1 1.8173e-06 Iterations, force evaluations = 562 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7431 | 2.7431 | 2.7431 | 0.0 | 83.14 Neigh | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.03 Comm | 0.13884 | 0.13884 | 0.13884 | 0.0 | 4.21 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.03 Other | | 0.4152 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16445 -10.751136 -10.751136 0.80460789 -1.1413524 1.2300493 2.3251268 -10.751136 0 16500 -10.751139 -10.751139 -0.15613366 -0.23673128 -0.10662293 -0.12504676 -10.751139 0 16600 -10.751139 -10.751139 0.0010537019 0.0013973514 0.00048846306 0.0012752912 -10.751139 0 16700 -10.751139 -10.751139 0.00020196706 0.00091233043 -1.4501484e-05 -0.00029192776 -10.751139 0 16795 -10.751139 -10.751139 1.5047528e-05 8.9197482e-06 1.1911118e-05 2.4311718e-05 -10.751139 0 Loop time of 2.05181 on 1 procs for 350 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7511358002 -10.7511388398 -10.7511388398 Force two-norm initial, final = 0.00766026 9.10001e-08 Force max component initial, final = 0.00610597 6.38439e-08 Final line search alpha, max atom move = 1 6.38439e-08 Iterations, force evaluations = 350 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7673 | 1.7673 | 1.7673 | 0.0 | 86.13 Neigh | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.05 Comm | 0.053345 | 0.053345 | 0.053345 | 0.0 | 2.60 Output | 0.016452 | 0.016452 | 0.016452 | 0.0 | 0.80 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.03 Other | | 0.2131 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 16795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16795 -10.750599 -10.750599 0.78725829 -1.0945303 1.1812532 2.2750519 -10.750599 0 16800 -10.750601 -10.750601 -0.17767123 -0.42620458 0.58377655 -0.69058566 -10.750601 0 16900 -10.750602 -10.750602 0.00090533098 0.003960175 -0.0054714699 0.0042272879 -10.750602 0 17000 -10.750602 -10.750602 0.0024437838 0.013764274 -0.0015580605 -0.0048748618 -10.750602 0 17056 -10.750602 -10.750602 6.8862366e-05 -0.0001361912 0.0001471503 0.000195628 -10.750602 0 Loop time of 1.54853 on 1 procs for 261 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7505993097 -10.7506022167 -10.7506022167 Force two-norm initial, final = 0.00744813 1.21038e-06 Force max component initial, final = 0.00597464 5.13745e-07 Final line search alpha, max atom move = 1 5.13745e-07 Iterations, force evaluations = 261 521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3541 | 1.3541 | 1.3541 | 0.0 | 87.44 Neigh | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.07 Comm | 0.046281 | 0.046281 | 0.046281 | 0.0 | 2.99 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.03 Other | | 0.1465 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 17056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17056 -10.750077 -10.750077 0.76810042 -1.0469857 1.1326122 2.2186748 -10.750077 0 17100 -10.75008 -10.75008 0.012984867 0.014296579 0.031903657 -0.0072456345 -10.75008 0 17200 -10.75008 -10.75008 -0.00079333927 -0.002980262 0.00037575879 0.00022448545 -10.75008 0 17300 -10.75008 -10.75008 -0.0015341393 -0.00095914004 -0.0022688374 -0.0013744403 -10.75008 0 17388 -10.75008 -10.75008 0.00060680179 0.00068351475 0.00038357474 0.00075331588 -10.75008 0 Loop time of 1.9405 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 = -10.750076884 -10.7500796409 -10.7500796409 Force two-norm initial, final = 0.00722199 2.92466e-06 Force max component initial, final = 0.00582674 1.97836e-06 Final line search alpha, max atom move = 1 1.97836e-06 Iterations, force evaluations = 332 663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.601 | 1.601 | 1.601 | 0.0 | 82.50 Neigh | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.06 Comm | 0.085546 | 0.085546 | 0.085546 | 0.0 | 4.41 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.03 Other | | 0.2521 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 17388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17388 -10.74957 -10.74957 0.74726172 -0.99837884 1.0836178 2.1565462 -10.74957 0 17400 -10.749572 -10.749572 -0.0071550293 -0.45440563 0.20923518 0.22370536 -10.749572 0 17500 -10.749573 -10.749573 -0.0049049039 0.0051716395 -0.01511325 -0.0047731016 -10.749573 0 17600 -10.749573 -10.749573 0.00020970337 0.0021242754 -0.001200345 -0.00029482023 -10.749573 0 17700 -10.749573 -10.749573 0.00035547392 0.0011538613 -0.00045974987 0.00037231031 -10.749573 0 17800 -10.749573 -10.749573 0.00038951732 -9.4461873e-05 0.0013145666 -5.1552761e-05 -10.749573 0 17900 -10.749573 -10.749573 -9.9121407e-06 0.00010861689 -7.0745235e-05 -6.7608074e-05 -10.749573 0 18000 -10.749573 -10.749573 -6.2189972e-05 -5.1043763e-05 -3.3048243e-05 -0.00010247791 -10.749573 0 18045 -10.749573 -10.749573 -3.3672983e-06 -2.1700966e-06 2.49445e-06 -1.0426248e-05 -10.749573 0 Loop time of 3.87296 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7495699059 -10.7495725093 -10.7495725093 Force two-norm initial, final = 0.00698202 3.1116e-08 Force max component initial, final = 0.00566373 2.73822e-08 Final line search alpha, max atom move = 1 2.73822e-08 Iterations, force evaluations = 657 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4863 | 3.4863 | 3.4863 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080932 | 0.080932 | 0.080932 | 0.0 | 2.09 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.03 Other | | 0.3042 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18045 -10.74908 -10.74908 0.7232481 -0.95121396 1.0336037 2.0873546 -10.74908 0 18100 -10.749082 -10.749082 0.00081927126 -0.15163819 -0.055409175 0.20950518 -10.749082 0 18200 -10.749082 -10.749082 -0.017822549 -0.027165316 -0.014229606 -0.012072725 -10.749082 0 18300 -10.749082 -10.749082 -2.6659466e-05 8.5351268e-05 -5.5815659e-05 -0.00010951401 -10.749082 0 18400 -10.749082 -10.749082 -3.6026287e-09 -1.3452281e-08 1.1108971e-08 -8.4645766e-09 -10.749082 0 Loop time of 2.0954 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7490796718 -10.7490821115 -10.7490821115 Force two-norm initial, final = 0.00672709 3.40107e-09 Force max component initial, final = 0.00548216 8.5409e-10 Final line search alpha, max atom move = 0.5 4.27045e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7656 | 1.7656 | 1.7656 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04953 | 0.04953 | 0.04953 | 0.0 | 2.36 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.017039 | 0.017039 | 0.017039 | 0.0 | 0.81 Other | | 0.2631 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18400 -10.748607 -10.748607 0.69796674 -0.90334798 0.9836359 2.0136123 -10.748607 0 18500 -10.74861 -10.74861 -0.010444481 0.013404187 0.035804959 -0.08054259 -10.74861 0 18600 -10.74861 -10.74861 0.00037308392 0.0017814747 0.00093631027 -0.0015985332 -10.74861 0 18700 -10.74861 -10.74861 7.8848227e-05 0.001777758 0.002190834 -0.0037320473 -10.74861 0 18800 -10.74861 -10.74861 -3.069614e-05 -7.8161258e-06 4.2255535e-05 -0.00012652783 -10.74861 0 18857 -10.74861 -10.74861 9.5403388e-05 8.6740517e-05 0.00010162823 9.7841419e-05 -10.74861 0 Loop time of 2.65558 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7486073659 -10.7486096352 -10.7486096352 Force two-norm initial, final = 0.00646153 4.40287e-07 Force max component initial, final = 0.00528862 2.66924e-07 Final line search alpha, max atom move = 1 2.66924e-07 Iterations, force evaluations = 457 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3003 | 2.3003 | 2.3003 | 0.0 | 86.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077332 | 0.077332 | 0.077332 | 0.0 | 2.91 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.03 Other | | 0.277 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18857 -10.748154 -10.748154 0.6710348 -0.85542535 0.93350074 1.935029 -10.748154 0 18900 -10.748156 -10.748156 -0.014617909 -0.020361671 -0.022584606 -0.00090744971 -10.748156 0 19000 -10.748156 -10.748156 -0.002007639 -0.0033540065 -0.002024767 -0.00064414366 -10.748156 0 19100 -10.748156 -10.748156 -0.00068587036 -0.00059070231 -0.00058864783 -0.00087826093 -10.748156 0 19200 -10.748156 -10.748156 -3.0136039e-06 4.4562801e-06 -1.2613006e-06 -1.2235791e-05 -10.748156 0 19212 -10.748156 -10.748156 -2.4141057e-09 2.4159678e-08 -5.3882016e-08 2.2480021e-08 -10.748156 0 Loop time of 2.06999 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7481540768 -10.748156172 -10.748156172 Force two-norm initial, final = 0.00618504 5.96383e-09 Force max component initial, final = 0.00508235 1.1507e-09 Final line search alpha, max atom move = 0.5 5.75352e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7251 | 1.7251 | 1.7251 | 0.0 | 83.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086153 | 0.086153 | 0.086153 | 0.0 | 4.16 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.03 Other | | 0.2579 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19212 -10.747721 -10.747721 0.64230089 -0.80773704 0.88294281 1.8516969 -10.747721 0 19300 -10.747723 -10.747723 0.01049817 0.015571048 0.0677156 -0.051792138 -10.747723 0 19400 -10.747723 -10.747723 -8.7444401e-05 -0.00011916155 -7.1351799e-05 -7.1819856e-05 -10.747723 0 19406 -10.747723 -10.747723 -0.00032820544 -0.00044977771 -0.00018393109 -0.00035090753 -10.747723 0 Loop time of 1.14669 on 1 procs for 194 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7477208031 -10.7477227222 -10.7477227222 Force two-norm initial, final = 0.0058978 1.59136e-06 Force max component initial, final = 0.0048636 1.18141e-06 Final line search alpha, max atom move = 1 1.18141e-06 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1182 | 1.1182 | 1.1182 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070262 | 0.0070262 | 0.0070262 | 0.0 | 0.61 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.03 Other | | 0.021 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19406 -10.747308 -10.747308 0.61184948 -0.76050106 0.83213042 1.7639191 -10.747308 0 19500 -10.74731 -10.74731 0.0099671909 0.026894758 0.017540445 -0.01453363 -10.74731 0 19600 -10.74731 -10.74731 0.0072014931 0.0086014308 0.0098411959 0.0031618525 -10.74731 0 19700 -10.74731 -10.74731 0.0078497609 0.0065856854 0.0059028537 0.011060743 -10.74731 0 19800 -10.74731 -10.74731 -0.0002406249 -0.00014255135 -0.00030144512 -0.00027787822 -10.74731 0 19900 -10.74731 -10.74731 7.8652965e-06 1.4278196e-05 1.165338e-08 9.3060402e-06 -10.74731 0 20000 -10.74731 -10.74731 4.1583456e-07 -1.2553345e-06 3.090004e-08 2.4719381e-06 -10.74731 0 20100 -10.74731 -10.74731 -1.3674776e-08 -2.1089314e-08 -1.2467157e-08 -7.4678578e-09 -10.74731 0 20200 -10.74731 -10.74731 2.5052065e-10 1.2220419e-09 1.1399092e-11 -4.8187909e-10 -10.74731 0 20207 -10.74731 -10.74731 -3.5573681e-11 3.8600508e-10 -3.1356955e-10 -1.7915657e-10 -10.74731 0 Loop time of 4.71076 on 1 procs for 801 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7473084573 -10.7473102009 -10.7473102009 Force two-norm initial, final = 0.0056008 2.36449e-12 Force max component initial, final = 0.00463315 1.01393e-12 Final line search alpha, max atom move = 1 1.01393e-12 Iterations, force evaluations = 801 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0469 | 4.0469 | 4.0469 | 0.0 | 85.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12694 | 0.12694 | 0.12694 | 0.0 | 2.69 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0015454 | 0.0015454 | 0.0015454 | 0.0 | 0.03 Other | | 0.5352 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20207 -10.746918 -10.746918 0.58068814 -0.71247437 0.78155123 1.6729876 -10.746918 0 20300 -10.746919 -10.746919 -0.010506267 -0.012820874 0.0026508883 -0.021348814 -10.746919 0 20400 -10.746919 -10.746919 3.8548589e-05 -0.00080922991 -0.00035387189 0.0012787476 -10.746919 0 20500 -10.746919 -10.746919 7.0925221e-06 2.003161e-05 9.0209576e-06 -7.7750013e-06 -10.746919 0 20563 -10.746919 -10.746919 -3.7364149e-09 -2.536664e-08 3.4591766e-08 -2.0434371e-08 -10.746919 0 Loop time of 2.0826 on 1 procs for 356 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7469178732 -10.7469194423 -10.7469194423 Force two-norm initial, final = 0.00529617 4.49773e-09 Force max component initial, final = 0.0043944 1.03228e-09 Final line search alpha, max atom move = 0.5 5.16139e-10 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8098 | 1.8098 | 1.8098 | 0.0 | 86.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053568 | 0.053568 | 0.053568 | 0.0 | 2.57 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.021111 | 0.021111 | 0.021111 | 0.0 | 1.01 Other | | 0.198 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20563 -10.74655 -10.74655 0.54794805 -0.66502551 0.73069079 1.5781789 -10.74655 0 20600 -10.746551 -10.746551 -0.0045380187 -0.010737896 -0.0067769388 0.0039007788 -10.746551 0 20700 -10.746551 -10.746551 0.0024975332 -0.00080471292 0.002279662 0.0060176506 -10.746551 0 20800 -10.746551 -10.746551 -0.0059469461 -0.002474521 -0.0094200982 -0.005946219 -10.746551 0 20900 -10.746551 -10.746551 6.8646746e-05 0.00030008509 0.0001476438 -0.00024178865 -10.746551 0 21000 -10.746551 -10.746551 -6.2631941e-05 -0.00014175408 -0.00011206443 6.5922694e-05 -10.746551 0 21029 -10.746551 -10.746551 1.2897631e-05 1.9288431e-05 2.1141823e-05 -1.7373598e-06 -10.746551 0 Loop time of 2.71218 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7465498065 -10.7465512049 -10.7465512049 Force two-norm initial, final = 0.00498306 7.97126e-08 Force max component initial, final = 0.00414546 5.55347e-08 Final line search alpha, max atom move = 1 5.55347e-08 Iterations, force evaluations = 466 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2895 | 2.2895 | 2.2895 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06969 | 0.06969 | 0.06969 | 0.0 | 2.57 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.03 Other | | 0.3519 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21029 -10.746205 -10.746205 0.51407878 -0.61769716 0.67978315 1.4801504 -10.746205 0 21100 -10.746206 -10.746206 0.010286352 0.063496518 0.032525814 -0.065163277 -10.746206 0 21200 -10.746206 -10.746206 -0.019046667 -0.036736068 -0.00058552111 -0.019818413 -10.746206 0 21300 -10.746206 -10.746206 -3.6568247e-05 -0.0015193867 0.00024731805 0.0011623639 -10.746206 0 21400 -10.746206 -10.746206 1.7034662e-05 -0.00041794516 -0.00024515178 0.00071420093 -10.746206 0 21500 -10.746206 -10.746206 3.3347686e-05 2.2555452e-05 3.4536463e-05 4.2951142e-05 -10.746206 0 21600 -10.746206 -10.746206 1.9152534e-06 2.1356984e-06 2.2550026e-06 1.3550592e-06 -10.746206 0 21644 -10.746206 -10.746206 3.4685148e-06 3.4458988e-06 2.919639e-06 4.0400065e-06 -10.746206 0 Loop time of 3.62541 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 = -10.7462049436 -10.7462061763 -10.7462061763 Force two-norm initial, final = 0.00466271 1.75404e-08 Force max component initial, final = 0.00388804 1.06122e-08 Final line search alpha, max atom move = 1 1.06122e-08 Iterations, force evaluations = 615 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.054 | 3.054 | 3.054 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11991 | 0.11991 | 0.11991 | 0.0 | 3.31 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.03 Other | | 0.4501 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 21644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21644 -10.745884 -10.745884 0.47914871 -0.57055196 0.62879287 1.3792052 -10.745884 0 21700 -10.745885 -10.745885 -0.017777121 -0.022641499 -0.011572975 -0.019116889 -10.745885 0 21800 -10.745885 -10.745885 -0.006762563 -0.012122371 -0.0092891743 0.0011238564 -10.745885 0 21900 -10.745885 -10.745885 -0.000922952 0.0017219208 -0.012422714 0.007931937 -10.745885 0 21965 -10.745885 -10.745885 -0.00021716155 -7.0333721e-05 0.00026330398 -0.0008444549 -10.745885 0 Loop time of 1.88764 on 1 procs for 321 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7458839039 -10.7458849773 -10.7458849773 Force two-norm initial, final = 0.00433581 2.53657e-06 Force max component initial, final = 0.00362294 2.21823e-06 Final line search alpha, max atom move = 1 2.21823e-06 Iterations, force evaluations = 321 641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.665 | 1.665 | 1.665 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08919 | 0.08919 | 0.08919 | 0.0 | 4.72 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.03 Other | | 0.1327 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 21965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21965 -10.745587 -10.745587 0.44306663 -0.52361553 0.5780569 1.2747585 -10.745587 0 22000 -10.745588 -10.745588 -0.031410525 -0.067980332 -0.022055254 -0.0041959904 -10.745588 0 22100 -10.745588 -10.745588 0.0042045118 0.014915002 0.0056714726 -0.0079729394 -10.745588 0 22200 -10.745588 -10.745588 -0.0059423098 -0.0098179207 -0.013396681 0.0053876721 -10.745588 0 22300 -10.745588 -10.745588 0.0029917333 0.0021642763 0.0061418521 0.00066907148 -10.745588 0 22400 -10.745588 -10.745588 7.3125374e-05 0.00023162608 0.0002303912 -0.00024264116 -10.745588 0 22500 -10.745588 -10.745588 -3.7124228e-05 -0.00011785566 -9.0017006e-05 9.6499983e-05 -10.745588 0 22553 -10.745588 -10.745588 -5.4695314e-05 -0.00018057598 -0.000136357 0.00015284704 -10.745588 0 Loop time of 3.4716 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7455872453 -10.7455881661 -10.7455881661 Force two-norm initial, final = 0.00400142 7.18814e-07 Force max component initial, final = 0.00334864 4.74363e-07 Final line search alpha, max atom move = 1 4.74363e-07 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0542 | 3.0542 | 3.0542 | 0.0 | 87.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11902 | 0.11902 | 0.11902 | 0.0 | 3.43 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.03 Other | | 0.297 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 22553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22553 -10.745315 -10.745315 0.40652499 -0.47687351 0.52666011 1.1697884 -10.745315 0 22600 -10.745316 -10.745316 0.010945323 0.010603015 0.0049166275 0.017316327 -10.745316 0 22700 -10.745316 -10.745316 0.0092850883 0.012855323 0.026229715 -0.011229774 -10.745316 0 22800 -10.745316 -10.745316 0.0020393952 0.0021358011 0.0029666009 0.0010157837 -10.745316 0 22900 -10.745316 -10.745316 0.00019038612 0.00038139507 9.7183162e-05 9.2580136e-05 -10.745316 0 22928 -10.745316 -10.745316 -2.3682145e-06 1.5133353e-05 -1.3052968e-05 -9.1850286e-06 -10.745316 0 Loop time of 2.19335 on 1 procs for 375 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.745315463 -10.7453162421 -10.7453162421 Force two-norm initial, final = 0.00366522 4.10336e-07 Force max component initial, final = 0.00307294 9.30145e-08 Final line search alpha, max atom move = 0.5 4.65073e-08 Iterations, force evaluations = 375 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9348 | 1.9348 | 1.9348 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054198 | 0.054198 | 0.054198 | 0.0 | 2.47 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.03 Other | | 0.2035 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 22928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22928 -10.745069 -10.745069 0.36911617 -0.42997514 0.47579192 1.0615317 -10.745069 0 23000 -10.74507 -10.74507 0.00053415084 0.0039712868 0.0038703241 -0.0062391584 -10.74507 0 23100 -10.74507 -10.74507 0.0050979914 0.0071676323 0.0069574989 0.0011688431 -10.74507 0 23200 -10.74507 -10.74507 9.940522e-07 9.9602688e-06 8.6257477e-06 -1.560386e-05 -10.74507 0 23283 -10.74507 -10.74507 1.0619837e-08 1.4335142e-07 7.1792441e-09 -1.1867115e-07 -10.74507 0 Loop time of 2.07562 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7450690035 -10.7450696494 -10.7450696494 Force two-norm initial, final = 0.00332197 6.41551e-09 Force max component initial, final = 0.0027886 1.41403e-09 Final line search alpha, max atom move = 0.5 7.07015e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6122 | 1.6122 | 1.6122 | 0.0 | 77.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049552 | 0.049552 | 0.049552 | 0.0 | 2.39 Output | 0.020428 | 0.020428 | 0.020428 | 0.0 | 0.98 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.03 Other | | 0.3927 | | | 18.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 23283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23283 -10.744848 -10.744848 0.33098925 -0.38343676 0.42483418 0.95157033 -10.744848 0 23300 -10.744849 -10.744849 0.0034302833 0.022468432 -0.014011819 0.0018342369 -10.744849 0 23400 -10.744849 -10.744849 0.00090609977 0.0096028788 -0.000313872 -0.0065707075 -10.744849 0 23500 -10.744849 -10.744849 -9.2766141e-05 -5.9169372e-05 -7.7661529e-05 -0.00014146752 -10.744849 0 23527 -10.744849 -10.744849 -2.230983e-05 -4.0840441e-05 -4.0268327e-05 1.4179276e-05 -10.744849 0 Loop time of 1.41484 on 1 procs for 244 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7448482557 -10.7448487802 -10.7448487802 Force two-norm initial, final = 0.00297506 1.55532e-07 Force max component initial, final = 0.00249977 1.0729e-07 Final line search alpha, max atom move = 1 1.0729e-07 Iterations, force evaluations = 244 487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2285 | 1.2285 | 1.2285 | 0.0 | 86.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028957 | 0.028957 | 0.028957 | 0.0 | 2.05 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.03 Other | | 0.1569 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 23527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23527 -10.744654 -10.744654 0.29225058 -0.33706477 0.37384923 0.83996729 -10.744654 0 23600 -10.744654 -10.744654 0.00079502275 0.0011344845 0.002475241 -0.0012246573 -10.744654 0 23700 -10.744654 -10.744654 -0.0027498684 -0.007400283 -0.006351252 0.0055019296 -10.744654 0 23800 -10.744654 -10.744654 -0.00035442739 -0.0016751514 -0.00091789665 0.0015297659 -10.744654 0 23900 -10.744654 -10.744654 -4.0693667e-05 -2.6052231e-05 -5.7111267e-05 -3.8917503e-05 -10.744654 0 24000 -10.744654 -10.744654 -1.058948e-07 -1.5905118e-06 1.6323709e-06 -3.5954351e-07 -10.744654 0 24007 -10.744654 -10.744654 8.5084118e-07 -6.6548465e-06 1.0921892e-05 -1.7145221e-06 -10.744654 0 Loop time of 2.80637 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7446535628 -10.7446539772 -10.7446539772 Force two-norm initial, final = 0.00262453 3.48076e-08 Force max component initial, final = 0.00220662 2.86923e-08 Final line search alpha, max atom move = 1 2.86923e-08 Iterations, force evaluations = 480 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3691 | 2.3691 | 2.3691 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03759 | 0.03759 | 0.03759 | 0.0 | 1.34 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.03 Other | | 0.3986 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 24007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24007 -10.744485 -10.744485 0.2530502 -0.29074989 0.322988 0.7269125 -10.744485 0 24100 -10.744486 -10.744486 0.0080851509 0.00847096 0.016228018 -0.00044352523 -10.744486 0 24200 -10.744486 -10.744486 0.0070960658 0.0067644519 0.01227126 0.0022524853 -10.744486 0 24300 -10.744486 -10.744486 0.010091105 0.0092832393 0.012431557 0.0085585189 -10.744486 0 24400 -10.744486 -10.744486 -8.4986501e-06 0.0003375486 0.00029690686 -0.00065995141 -10.744486 0 24414 -10.744486 -10.744486 -2.7123154e-05 -0.0017569155 0.0014297609 0.00024578516 -10.744486 0 Loop time of 2.361 on 1 procs for 407 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7444852199 -10.7444855367 -10.7444855367 Force two-norm initial, final = 0.00227091 6.06452e-06 Force max component initial, final = 0.00190964 4.61558e-06 Final line search alpha, max atom move = 1 4.61558e-06 Iterations, force evaluations = 407 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.932 | 1.932 | 1.932 | 0.0 | 81.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087682 | 0.087682 | 0.087682 | 0.0 | 3.71 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.03 Other | | 0.3403 | | | 14.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 24414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24414 -10.744343 -10.744343 0.21336791 -0.2463408 0.2735296 0.61291492 -10.744343 0 24500 -10.744344 -10.744344 0.021475866 0.014882073 0.03775857 0.011786956 -10.744344 0 24600 -10.744344 -10.744344 0.0074764285 0.011289572 -0.0058535764 0.01699329 -10.744344 0 24700 -10.744344 -10.744344 0.01000358 0.004671793 0.017572268 0.0077666781 -10.744344 0 24800 -10.744344 -10.744344 0.0067667723 0.007282002 0.010747615 0.0022707002 -10.744344 0 24900 -10.744344 -10.744344 -1.4023463e-05 -6.5019949e-06 -7.2597604e-05 3.7029211e-05 -10.744344 0 24920 -10.744344 -10.744344 -4.306568e-07 9.1147051e-09 5.5362689e-06 -6.837354e-06 -10.744344 0 Loop time of 2.98699 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7443434785 -10.7443437108 -10.7443437108 Force two-norm initial, final = 0.0019183 3.00096e-08 Force max component initial, final = 0.00161018 1.79622e-08 Final line search alpha, max atom move = 0.5 8.98112e-09 Iterations, force evaluations = 506 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6649 | 2.6649 | 2.6649 | 0.0 | 89.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1118 | 0.1118 | 0.1118 | 0.0 | 3.74 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.021328 | 0.021328 | 0.021328 | 0.0 | 0.71 Other | | 0.1888 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 24920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24920 -10.744231 -10.744231 0.37264706 0.057889483 0.22126531 0.8387864 -10.744231 0 25000 -10.744231 -10.744231 0.01233495 0.0023940378 -0.010966342 0.045577155 -10.744231 0 25100 -10.744231 -10.744231 -0.001182936 -0.0081792956 0.00026617008 0.0043643176 -10.744231 0 25200 -10.744231 -10.744231 -0.0053872093 -0.00469434 -0.014810114 0.003342826 -10.744231 0 25300 -10.744231 -10.744231 -8.0012043e-05 -0.00013956316 0.00031954316 -0.00042001612 -10.744231 0 25400 -10.744231 -10.744231 -0.0001997833 -0.00076449187 0.00053585399 -0.00037071202 -10.744231 0 25431 -10.744231 -10.744231 4.614295e-05 1.9737362e-05 5.2689079e-05 6.6002408e-05 -10.744231 0 Loop time of 2.99709 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 = -10.7442310979 -10.744231367 -10.744231367 Force two-norm initial, final = 0.00231344 2.83876e-07 Force max component initial, final = 0.00220358 1.73395e-07 Final line search alpha, max atom move = 1 1.73395e-07 Iterations, force evaluations = 511 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5598 | 2.5598 | 2.5598 | 0.0 | 85.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15278 | 0.15278 | 0.15278 | 0.0 | 5.10 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.03 Other | | 0.2834 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 25431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25431 -10.744146 -10.744146 0.12915511 -0.15640734 0.17043304 0.37343964 -10.744146 0 25500 -10.744146 -10.744146 -0.0016652763 0.00099467827 -0.011167589 0.0051770815 -10.744146 0 25600 -10.744146 -10.744146 0.00060506347 0.0020439397 0.0018415896 -0.002070339 -10.744146 0 25700 -10.744146 -10.744146 -0.00066720167 -0.0017155237 -0.00051882025 0.00023273893 -10.744146 0 25750 -10.744146 -10.744146 7.198593e-05 9.2216863e-06 6.087744e-05 0.00014585866 -10.744146 0 Loop time of 1.88041 on 1 procs for 319 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7441459597 -10.744146064 -10.744146064 Force two-norm initial, final = 0.00118348 4.19303e-07 Force max component initial, final = 0.000981076 3.8319e-07 Final line search alpha, max atom move = 1 3.8319e-07 Iterations, force evaluations = 319 637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5767 | 1.5767 | 1.5767 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011486 | 0.011486 | 0.011486 | 0.0 | 0.61 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.03 Other | | 0.2915 | | | 15.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 25750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25750 -10.744088 -10.744088 0.088768018 -0.11054751 0.11971818 0.25713339 -10.744088 0 25800 -10.744088 -10.744088 -0.00013720448 -0.0055880146 -0.0013833352 0.0065597364 -10.744088 0 25900 -10.744088 -10.744088 -0.00065900876 0.0021649598 -0.0021010646 -0.0020409215 -10.744088 0 25945 -10.744088 -10.744088 1.0400323e-05 -7.172769e-05 4.8222727e-05 5.4705932e-05 -10.744088 0 Loop time of 1.15327 on 1 procs for 195 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7440877468 -10.7440878096 -10.7440878096 Force two-norm initial, final = 0.000825268 3.00386e-07 Force max component initial, final = 0.000675527 1.8844e-07 Final line search alpha, max atom move = 1 1.8844e-07 Iterations, force evaluations = 195 389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1044 | 1.1044 | 1.1044 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069377 | 0.0069377 | 0.0069377 | 0.0 | 0.60 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.03 Other | | 0.04153 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25945 -10.744057 -10.744057 0.048144713 -0.064822919 0.069012995 0.14024406 -10.744057 0 26000 -10.744057 -10.744057 -0.0016028505 0.0016152587 -0.0022136867 -0.0042101235 -10.744057 0 26100 -10.744057 -10.744057 0.0030964086 0.0063475922 0.0012314029 0.0017102309 -10.744057 0 26200 -10.744057 -10.744057 7.5715212e-05 0.00011093464 -3.7886384e-06 0.00011999963 -10.744057 0 26220 -10.744057 -10.744057 -2.9935796e-05 -5.3518762e-05 0.00015775359 -0.00019404222 -10.744057 0 Loop time of 1.62073 on 1 procs for 275 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7440566613 -10.7440566972 -10.7440566972 Force two-norm initial, final = 0.00047036 6.81911e-07 Force max component initial, final = 0.000368443 5.09779e-07 Final line search alpha, max atom move = 1 5.09779e-07 Iterations, force evaluations = 275 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2298 | 1.2298 | 1.2298 | 0.0 | 75.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087311 | 0.087311 | 0.087311 | 0.0 | 5.39 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.03 Other | | 0.3029 | | | 18.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 26220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26220 -10.744053 -10.744053 0.0074617724 -0.019048128 0.018457488 0.022975958 -10.744053 0 26300 -10.744053 -10.744053 -0.015987396 -0.01911993 -0.018653009 -0.01018925 -10.744053 0 26400 -10.744053 -10.744053 0.0003889258 0.0027739602 0.0022730575 -0.0038802403 -10.744053 0 26479 -10.744053 -10.744053 -1.7074861e-05 5.5716943e-05 4.2637622e-05 -0.00014957915 -10.744053 0 Loop time of 1.55294 on 1 procs for 259 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.744052759 -10.7440527829 -10.7440527829 Force two-norm initial, final = 0.000154439 4.6149e-07 Force max component initial, final = 6.03615e-05 3.92968e-07 Final line search alpha, max atom move = 1 3.92968e-07 Iterations, force evaluations = 259 517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3802 | 1.3802 | 1.3802 | 0.0 | 88.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029873 | 0.029873 | 0.029873 | 0.0 | 1.92 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.03 Other | | 0.1423 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 26479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26479 -10.744076 -10.744076 -0.033181805 0.026785174 -0.032298945 -0.094031645 -10.744076 0 26500 -10.744076 -10.744076 -0.0034578761 -0.0011358159 -0.003492443 -0.0057453693 -10.744076 0 26600 -10.744076 -10.744076 0.0008275464 0.0018675635 0.00050519328 0.00010988247 -10.744076 0 26700 -10.744076 -10.744076 5.3943024e-06 4.6702805e-05 5.148093e-05 -8.2000828e-05 -10.744076 0 26760 -10.744076 -10.744076 3.2841503e-07 -5.7709825e-07 6.4863445e-07 9.1370888e-07 -10.744076 0 Loop time of 1.65017 on 1 procs for 281 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7440760586 -10.7440760855 -10.7440760855 Force two-norm initial, final = 0.000299809 6.58977e-09 Force max component initial, final = 0.000247036 2.40046e-09 Final line search alpha, max atom move = 1 2.40046e-09 Iterations, force evaluations = 281 561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4704 | 1.4704 | 1.4704 | 0.0 | 89.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050848 | 0.050848 | 0.050848 | 0.0 | 3.08 Output | 0.020504 | 0.020504 | 0.020504 | 0.0 | 1.24 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.03 Other | | 0.1079 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26760 -10.744127 -10.744127 0.12890911 0.33212601 -0.082962216 0.13756354 -10.744127 0 26800 -10.744127 -10.744127 0.0079438537 0.025823092 0.0083380652 -0.010329596 -10.744127 0 26900 -10.744127 -10.744127 -0.013801755 -0.013382409 -0.01310468 -0.014918177 -10.744127 0 27000 -10.744127 -10.744127 0.0009139121 -0.0025496265 -0.0005151635 0.0058065263 -10.744127 0 27100 -10.744127 -10.744127 7.9918736e-05 0.00010403274 0.00011203494 2.3688533e-05 -10.744127 0 27115 -10.744127 -10.744127 8.525794e-09 -1.0459742e-07 1.7174905e-07 -4.1574244e-08 -10.744127 0 Loop time of 2.09133 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7441267678 -10.7441268679 -10.7441268679 Force two-norm initial, final = 0.000989218 2.85548e-08 Force max component initial, final = 0.000872548 5.58084e-09 Final line search alpha, max atom move = 0.5 2.79042e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8074 | 1.8074 | 1.8074 | 0.0 | 86.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13072 | 0.13072 | 0.13072 | 0.0 | 6.25 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.03 Other | | 0.1524 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27115 -10.744207 -10.744207 -0.11822258 0.11415423 -0.13352632 -0.33529564 -10.744207 0 27200 -10.744207 -10.744207 -0.017028053 -0.0097323792 -0.024125839 -0.01722594 -10.744207 0 27300 -10.744207 -10.744207 0.0047097874 0.014342811 0.0030383784 -0.0032518267 -10.744207 0 27400 -10.744207 -10.744207 0.0027959749 -0.0023553594 0.0065485598 0.0041947242 -10.744207 0 27500 -10.744207 -10.744207 0.00016121289 -0.0012518029 -0.00016548271 0.0019009243 -10.744207 0 27600 -10.744207 -10.744207 0.0019066637 -0.0022412518 0.0021396835 0.0058215596 -10.744207 0 27700 -10.744207 -10.744207 0.00024000391 -7.1926112e-05 0.00030723753 0.00048470032 -10.744207 0 27800 -10.744207 -10.744207 7.095589e-05 6.0731006e-05 5.8451005e-05 9.3685659e-05 -10.744207 0 Loop time of 4.01854 on 1 procs for 685 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7442071308 -10.7442072088 -10.7442072088 Force two-norm initial, final = 0.00101848 3.39514e-07 Force max component initial, final = 0.000880879 2.46128e-07 Final line search alpha, max atom move = 1 2.46128e-07 Iterations, force evaluations = 685 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3404 | 3.3404 | 3.3404 | 0.0 | 83.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2035 | 0.2035 | 0.2035 | 0.0 | 5.06 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.0013194 | 0.0013194 | 0.0013194 | 0.0 | 0.03 Other | | 0.4731 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 27800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27800 -10.744314 -10.744314 -0.15835132 0.159937 -0.18401626 -0.45097469 -10.744314 0 27900 -10.744315 -10.744315 -0.0038155204 -0.00047430069 -0.0026276832 -0.0083445771 -10.744315 0 28000 -10.744315 -10.744315 -0.0031515137 0.00091552855 -0.0041356113 -0.0062344584 -10.744315 0 28072 -10.744315 -10.744315 -0.00034840839 -0.00043948218 0.0001965778 -0.0008023208 -10.744315 0 Loop time of 1.5978 on 1 procs for 272 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7443144006 -10.7443145264 -10.7443145264 Force two-norm initial, final = 0.00137564 3.1614e-06 Force max component initial, final = 0.00118478 2.10783e-06 Final line search alpha, max atom move = 1 2.10783e-06 Iterations, force evaluations = 272 543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3258 | 1.3258 | 1.3258 | 0.0 | 82.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087179 | 0.087179 | 0.087179 | 0.0 | 5.46 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.03 Other | | 0.1843 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 28072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28072 -10.744449 -10.744449 -0.1987161 0.20519064 -0.23441674 -0.56692221 -10.744449 0 28100 -10.744449 -10.744449 -0.0043114658 0.0013249263 -0.027530999 0.013271676 -10.744449 0 28200 -10.744449 -10.744449 -0.00017444851 0.011041373 0.0099153723 -0.021480091 -10.744449 0 28300 -10.744449 -10.744449 0.0028276356 -0.0057537176 0.0060304704 0.008206154 -10.744449 0 28400 -10.744449 -10.744449 -0.0023579138 -0.0013418711 -0.00042555659 -0.0053063135 -10.744449 0 28500 -10.744449 -10.744449 -0.00029194445 -0.0003811178 -0.00035865042 -0.00013606512 -10.744449 0 28600 -10.744449 -10.744449 -0.0001519644 -0.00063395882 0.00010233866 7.5726965e-05 -10.744449 0 28696 -10.744449 -10.744449 -0.0002077202 6.7804884e-05 -0.00037932259 -0.00031164289 -10.744449 0 Loop time of 3.67008 on 1 procs for 624 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7444485023 -10.7444486914 -10.7444486914 Force two-norm initial, final = 0.00173365 1.45676e-06 Force max component initial, final = 0.00148939 9.96529e-07 Final line search alpha, max atom move = 1 9.96529e-07 Iterations, force evaluations = 624 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.988 | 2.988 | 2.988 | 0.0 | 81.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23835 | 0.23835 | 0.23835 | 0.0 | 6.49 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 0.03 Other | | 0.4423 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 28696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28696 -10.744609 -10.744609 -0.23820078 0.25150395 -0.28552939 -0.68057689 -10.744609 0 28700 -10.744609 -10.744609 -0.68192822 -0.62669666 -0.45904293 -0.96004509 -10.744609 0 28800 -10.74461 -10.74461 0.0076764114 0.0052123417 0.0089469208 0.0088699718 -10.74461 0 28900 -10.74461 -10.74461 0.0022315771 0.0013355033 -1.764295e-05 0.0053768709 -10.74461 0 29000 -10.74461 -10.74461 -0.00016652214 -0.0015701 -0.00077989491 0.0018504285 -10.74461 0 29034 -10.74461 -10.74461 -0.0001034168 -0.00014538179 -8.7885634e-05 -7.698298e-05 -10.74461 0 Loop time of 2.00706 on 1 procs for 338 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7446092703 -10.7446095341 -10.7446095341 Force two-norm initial, final = 0.00208852 5.02404e-07 Force max component initial, final = 0.00178796 3.81931e-07 Final line search alpha, max atom move = 1 3.81931e-07 Iterations, force evaluations = 338 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6272 | 1.6272 | 1.6272 | 0.0 | 81.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089536 | 0.089536 | 0.089536 | 0.0 | 4.46 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.03 Other | | 0.2896 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 29034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29034 -10.744796 -10.744796 -0.27732588 0.29715648 -0.33576657 -0.79336756 -10.744796 0 29100 -10.744797 -10.744797 -0.04005261 -0.0077114997 -0.0170407 -0.095405631 -10.744797 0 29200 -10.744797 -10.744797 -0.0001605413 0.00079357299 -3.6200868e-07 -0.0012748349 -10.744797 0 29300 -10.744797 -10.744797 1.0616474e-06 1.3671461e-05 4.5564565e-05 -5.6051084e-05 -10.744797 0 29303 -10.744797 -10.744797 -1.2446736e-05 9.1467817e-05 -3.3605477e-05 -9.5202548e-05 -10.744797 0 Loop time of 1.58109 on 1 procs for 269 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7447964906 -10.7447968442 -10.7447968442 Force two-norm initial, final = 0.00244016 3.65089e-07 Force max component initial, final = 0.00208426 2.50107e-07 Final line search alpha, max atom move = 1 2.50107e-07 Iterations, force evaluations = 269 537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3295 | 1.3295 | 1.3295 | 0.0 | 84.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029914 | 0.029914 | 0.029914 | 0.0 | 1.89 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.03 Other | | 0.221 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 29303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29303 -10.74501 -10.74501 -0.31599727 0.34333472 -0.38623555 -0.90509098 -10.74501 0 29400 -10.74501 -10.74501 0.020659731 0.045015364 0.027524774 -0.010560945 -10.74501 0 29500 -10.74501 -10.74501 -0.0068770251 -0.0059384583 0.00086930101 -0.015561918 -10.74501 0 29562 -10.74501 -10.74501 -3.4857367e-05 0.00041462597 -7.799896e-05 -0.00044119911 -10.74501 0 Loop time of 1.52078 on 1 procs for 259 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 = -10.7450099122 -10.7450103683 -10.7450103683 Force two-norm initial, final = 0.0027901 1.74431e-06 Force max component initial, final = 0.00237774 1.15907e-06 Final line search alpha, max atom move = 1 1.15907e-06 Iterations, force evaluations = 259 517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2424 | 1.2424 | 1.2424 | 0.0 | 81.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070338 | 0.070338 | 0.070338 | 0.0 | 4.63 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.03 Other | | 0.2075 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 29562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29562 -10.745249 -10.745249 -0.35424095 0.38968851 -0.43679795 -1.0156134 -10.745249 0 29600 -10.74525 -10.74525 0.014918704 -0.017064705 -0.022199182 0.084019999 -10.74525 0 29700 -10.74525 -10.74525 0.0087885646 -0.0012197544 0.0048508739 0.022734574 -10.74525 0 29800 -10.74525 -10.74525 0.011426303 0.01184723 0.008457042 0.013974638 -10.74525 0 29900 -10.74525 -10.74525 0.0023313759 0.0033433499 0.0031601593 0.00049061842 -10.74525 0 30000 -10.74525 -10.74525 6.546641e-05 -0.00015386532 0.00048101997 -0.00013075542 -10.74525 0 30088 -10.74525 -10.74525 6.3421944e-06 -2.5663133e-05 7.1901522e-06 3.7499564e-05 -10.74525 0 Loop time of 3.06872 on 1 procs for 526 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7452492385 -10.7452498082 -10.7452498082 Force two-norm initial, final = 0.00313755 1.60537e-07 Force max component initial, final = 0.00266806 9.85133e-08 Final line search alpha, max atom move = 1 9.85133e-08 Iterations, force evaluations = 526 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5191 | 2.5191 | 2.5191 | 0.0 | 82.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13694 | 0.13694 | 0.13694 | 0.0 | 4.46 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.021439 | 0.021439 | 0.021439 | 0.0 | 0.70 Other | | 0.391 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 30088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30088 -10.745514 -10.745514 -0.3917976 0.43537206 -0.4872149 -1.12355 -10.745514 0 30100 -10.745515 -10.745515 -0.036131795 -0.032378214 -0.047859751 -0.028157419 -10.745515 0 30200 -10.745515 -10.745515 -0.0072516026 -0.0037263416 -0.0058328413 -0.012195625 -10.745515 0 30300 -10.745515 -10.745515 0.0095183886 0.0049976409 0.0056988826 0.017858642 -10.745515 0 30400 -10.745515 -10.745515 -0.00025189084 -0.00015730424 -0.00013228993 -0.00046607834 -10.745515 0 30500 -10.745515 -10.745515 2.3120181e-06 2.1428872e-06 1.9235796e-06 2.8695877e-06 -10.745515 0 30571 -10.745515 -10.745515 -3.8218054e-07 -5.5686027e-07 -5.2668461e-07 -6.2996743e-08 -10.745515 0 Loop time of 2.84955 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 = -10.7455141215 -10.7455148182 -10.7455148182 Force two-norm initial, final = 0.0034784 3.30822e-09 Force max component initial, final = 0.00295158 1.46285e-09 Final line search alpha, max atom move = 1 1.46285e-09 Iterations, force evaluations = 483 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4931 | 2.4931 | 2.4931 | 0.0 | 87.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094764 | 0.094764 | 0.094764 | 0.0 | 3.33 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.03 Other | | 0.2605 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 30571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30571 -10.745804 -10.745804 -0.4287011 0.48162739 -0.53770815 -1.2300225 -10.745804 0 30600 -10.745805 -10.745805 0.040884244 0.23331008 0.025211341 -0.13586869 -10.745805 0 30700 -10.745805 -10.745805 0.0180674 -0.0075389226 0.055197262 0.0065438612 -10.745805 0 30800 -10.745805 -10.745805 0.0027839483 0.0013394343 0.0015118438 0.0055005667 -10.745805 0 30900 -10.745805 -10.745805 0.00035878552 0.00036391585 0.00024428779 0.00046815292 -10.745805 0 30966 -10.745805 -10.745805 6.710251e-07 9.3808894e-06 -1.9087656e-06 -5.4590485e-06 -10.745805 0 Loop time of 2.31214 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7458041692 -10.7458050028 -10.7458050028 Force two-norm initial, final = 0.00381645 1.20993e-07 Force max component initial, final = 0.00323124 2.46427e-08 Final line search alpha, max atom move = 0.5 1.23214e-08 Iterations, force evaluations = 395 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9819 | 1.9819 | 1.9819 | 0.0 | 85.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091409 | 0.091409 | 0.091409 | 0.0 | 3.95 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.00 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.03 Other | | 0.238 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 30966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30966 -10.746119 -10.746119 -0.4648103 0.52797858 -0.58816827 -1.3342412 -10.746119 0 31000 -10.74612 -10.74612 -0.02758066 -0.022266747 0.0020226915 -0.062497926 -10.74612 0 31100 -10.74612 -10.74612 0.018165108 -0.01882645 0.01348957 0.059832204 -10.74612 0 31200 -10.74612 -10.74612 -0.0029857516 0.0045603023 -0.0048215163 -0.0086960407 -10.74612 0 31300 -10.74612 -10.74612 0.00043932584 -0.0011253548 -0.00014547339 0.0025888057 -10.74612 0 31400 -10.74612 -10.74612 3.6691175e-05 0.00018262193 -0.00010528894 3.274053e-05 -10.74612 0 31500 -10.74612 -10.74612 -0.0001407886 -0.00012838007 -0.00013136153 -0.0001626242 -10.74612 0 31600 -10.74612 -10.74612 -3.1747664e-07 1.5512258e-06 2.5469591e-06 -5.0506148e-06 -10.74612 0 31682 -10.74612 -10.74612 -1.4218866e-07 -6.9385503e-09 -2.9997876e-07 -1.1964867e-07 -10.74612 0 Loop time of 4.19524 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7461189336 -10.7461199134 -10.7461199134 Force two-norm initial, final = 0.00414938 8.70399e-10 Force max component initial, final = 0.00350496 7.88014e-10 Final line search alpha, max atom move = 1 7.88014e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.577 | 3.577 | 3.577 | 0.0 | 85.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11115 | 0.11115 | 0.11115 | 0.0 | 2.65 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 0.03 Other | | 0.5054 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 31682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31682 -10.746458 -10.746458 -0.50004655 0.574425 -0.63858699 -1.4359777 -10.746458 0 31700 -10.746459 -10.746459 0.054874922 0.039459647 0.060741628 0.064423493 -10.746459 0 31800 -10.746459 -10.746459 -0.0070548623 -0.0068117579 -0.0078165157 -0.0065363134 -10.746459 0 31900 -10.746459 -10.746459 -0.0037618863 -0.0032657474 -0.0044052522 -0.0036146593 -10.746459 0 32000 -10.746459 -10.746459 -0.0054995879 -0.005243135 -0.0061796447 -0.005075984 -10.746459 0 32068 -10.746459 -10.746459 0.00038163528 0.00026073576 0.00056521039 0.0003189597 -10.746459 0 Loop time of 2.26055 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 = -10.746457911 -10.7464590455 -10.7464590455 Force two-norm initial, final = 0.00447666 1.88535e-06 Force max component initial, final = 0.00377215 1.48473e-06 Final line search alpha, max atom move = 1 1.48473e-06 Iterations, force evaluations = 386 769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0704 | 2.0704 | 2.0704 | 0.0 | 91.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030007 | 0.030007 | 0.030007 | 0.0 | 1.33 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.03 Other | | 0.1593 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32068 -10.746821 -10.746821 -0.5339334 0.62125727 -0.68838902 -1.5346685 -10.746821 0 32100 -10.746822 -10.746822 -0.19461016 -0.14000329 -0.39989479 -0.043932397 -10.746822 0 32200 -10.746822 -10.746822 -0.0088413244 -0.0019992294 -0.0014450136 -0.02307973 -10.746822 0 32300 -10.746822 -10.746822 -0.00010353698 -0.00016797811 1.0404087e-05 -0.00015303692 -10.746822 0 32400 -10.746822 -10.746822 -5.6320507e-06 -1.3836918e-05 -4.0816442e-06 1.0224103e-06 -10.746822 0 32423 -10.746822 -10.746822 -1.0941488e-09 -8.376457e-09 4.6796163e-10 4.6260491e-09 -10.746822 0 Loop time of 2.10074 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7468205384 -10.7468218345 -10.7468218345 Force two-norm initial, final = 0.00479674 4.27983e-09 Force max component initial, final = 0.00403133 1.04187e-09 Final line search alpha, max atom move = 0.5 5.20933e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8409 | 1.8409 | 1.8409 | 0.0 | 87.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073863 | 0.073863 | 0.073863 | 0.0 | 3.52 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.021136 | 0.021136 | 0.021136 | 0.0 | 1.01 Other | | 0.1647 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3393 ave 3393 max 3393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32423 -10.747206 -10.747206 -0.56751842 0.66767898 -0.73924795 -1.6309863 -10.747206 0 32500 -10.747208 -10.747208 0.0033465578 -0.002223477 -0.0095699578 0.021833108 -10.747208 0 32600 -10.747208 -10.747208 -0.00040492415 -0.00010663715 0.00021586694 -0.0013240022 -10.747208 0 32691 -10.747208 -10.747208 4.5077691e-06 2.4065001e-05 0.00011526694 -0.00012580863 -10.747208 0 Loop time of 1.57861 on 1 procs for 268 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7472061877 -10.7472076523 -10.7472076523 Force two-norm initial, final = 0.00511202 5.44378e-07 Force max component initial, final = 0.00428426 3.30475e-07 Final line search alpha, max atom move = 1 3.30475e-07 Iterations, force evaluations = 268 535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2659 | 1.2659 | 1.2659 | 0.0 | 80.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066838 | 0.066838 | 0.066838 | 0.0 | 4.23 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.00 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.03 Other | | 0.2453 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32691 -10.747614 -10.747614 -0.59955299 0.71449401 -0.789334 -1.723819 -10.747614 0 32700 -10.747615 -10.747615 0.12450751 0.12804106 0.063937583 0.18154389 -10.747615 0 32800 -10.747616 -10.747616 0.034378804 0.0030892662 0.045026839 0.055020306 -10.747616 0 32900 -10.747616 -10.747616 -0.014188357 -0.0070579285 -0.0088072579 -0.026699885 -10.747616 0 33000 -10.747616 -10.747616 0.014403767 0.017513885 0.00085557303 0.024841843 -10.747616 0 33100 -10.747616 -10.747616 0.0038070084 -0.0011879211 0.0024851551 0.010123791 -10.747616 0 33200 -10.747616 -10.747616 -0.0021218921 -0.0022906216 -0.0028957463 -0.0011793083 -10.747616 0 33300 -10.747616 -10.747616 2.0445268e-05 0.00021763464 5.2125667e-05 -0.00020842451 -10.747616 0 33397 -10.747616 -10.747616 -4.9996302e-07 -2.6778598e-07 -1.0200963e-06 -2.1200678e-07 -10.747616 0 Loop time of 4.14527 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.747614166 -10.7476158026 -10.7476158026 Force two-norm initial, final = 0.005419 1.18369e-07 Force max component initial, final = 0.00452802 3.05853e-08 Final line search alpha, max atom move = 0.5 1.52927e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5533 | 3.5533 | 3.5533 | 0.0 | 85.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14328 | 0.14328 | 0.14328 | 0.0 | 3.46 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0013709 | 0.0013709 | 0.0013709 | 0.0 | 0.03 Other | | 0.4471 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33397 -10.748044 -10.748044 -0.63032385 0.76135574 -0.83952854 -1.8127988 -10.748044 0 33400 -10.748044 -10.748044 0.27266712 -0.45796999 1.1570028 0.11896854 -10.748044 0 33500 -10.748046 -10.748046 -0.0013343341 -0.0010886241 -0.0053066031 0.0023922249 -10.748046 0 33600 -10.748046 -10.748046 -0.007011684 -0.0055494094 -0.016740669 0.0012550269 -10.748046 0 33643 -10.748046 -10.748046 -0.00015617064 -0.00015851659 -4.2497704e-05 -0.00026749763 -10.748046 0 Loop time of 1.46197 on 1 procs for 246 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7480437046 -10.7480455172 -10.7480455172 Force two-norm initial, final = 0.00571742 1.13701e-06 Force max component initial, final = 0.00476164 7.02635e-07 Final line search alpha, max atom move = 1 7.02635e-07 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2545 | 1.2545 | 1.2545 | 0.0 | 85.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065976 | 0.065976 | 0.065976 | 0.0 | 4.51 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.03 Other | | 0.1409 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33643 -10.748494 -10.748494 -0.65986499 0.80817164 -0.88950138 -1.8982652 -10.748494 0 33700 -10.748496 -10.748496 -0.00055279454 0.011940294 0.0064496396 -0.020048317 -10.748496 0 33800 -10.748496 -10.748496 -0.007369932 0.0045254149 -0.009756758 -0.016878453 -10.748496 0 33900 -10.748496 -10.748496 -0.00018260177 -0.00017270925 -0.00025082973 -0.00012426634 -10.748496 0 33998 -10.748496 -10.748496 -2.2009187e-09 -6.9960233e-09 1.7810271e-08 -1.7417004e-08 -10.748496 0 Loop time of 2.07743 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7484939632 -10.7484959505 -10.7484959505 Force two-norm initial, final = 0.00600761 3.64919e-09 Force max component initial, final = 0.00498602 8.54745e-10 Final line search alpha, max atom move = 0.5 4.27372e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9525 | 1.9525 | 1.9525 | 0.0 | 93.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053356 | 0.053356 | 0.053356 | 0.0 | 2.57 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.03 Other | | 0.07076 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33998 -10.748964 -10.748964 -0.68758826 0.85536066 -0.93919264 -1.9789328 -10.748964 0 34000 -10.748964 -10.748964 -0.14775172 -0.24194035 -0.21126105 0.0099462374 -10.748964 0 34100 -10.748966 -10.748966 0.012735204 0.011200496 0.042819332 -0.015814214 -10.748966 0 34200 -10.748966 -10.748966 -0.0018458819 -0.00066977758 -0.001661572 -0.003206296 -10.748966 0 34300 -10.748966 -10.748966 8.3807552e-05 -0.00029785408 -0.0048463757 0.0053956524 -10.748966 0 34400 -10.748966 -10.748966 0.00011399656 0.00013632196 9.0497573e-05 0.00011517015 -10.748966 0 34500 -10.748966 -10.748966 7.0934869e-08 7.0629079e-08 2.0512852e-07 -6.2952995e-08 -10.748966 0 34517 -10.748966 -10.748966 -2.6318871e-06 -2.4785569e-06 -2.0433749e-06 -3.3737294e-06 -10.748966 0 Loop time of 3.03845 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 = -10.7489640093 -10.7489661751 -10.7489661751 Force two-norm initial, final = 0.00628719 1.22485e-08 Force max component initial, final = 0.00519778 8.86136e-09 Final line search alpha, max atom move = 1 8.86136e-09 Iterations, force evaluations = 519 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5955 | 2.5955 | 2.5955 | 0.0 | 85.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096105 | 0.096105 | 0.096105 | 0.0 | 3.16 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.03 Other | | 0.3456 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34517 -10.749453 -10.749453 -0.7138495 0.90243374 -0.98870244 -2.0552798 -10.749453 0 34600 -10.749455 -10.749455 -0.013841019 -0.020637471 -0.02325191 0.0023663238 -10.749455 0 34700 -10.749455 -10.749455 9.2399944e-05 -0.001142261 -0.0013900763 0.0028095371 -10.749455 0 34800 -10.749455 -10.749455 0.00048514049 0.0010190023 -0.00022490385 0.00066132303 -10.749455 0 34811 -10.749455 -10.749455 -0.00015883671 -0.00062527831 0.00027759554 -0.00012882736 -10.749455 0 Loop time of 1.74596 on 1 procs for 294 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7494528366 -10.7494551764 -10.7494551764 Force two-norm initial, final = 0.00655683 1.89043e-06 Force max component initial, final = 0.00539818 1.64222e-06 Final line search alpha, max atom move = 1 1.64222e-06 Iterations, force evaluations = 294 587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3885 | 1.3885 | 1.3885 | 0.0 | 79.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092229 | 0.092229 | 0.092229 | 0.0 | 5.28 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.03 Other | | 0.2646 | | | 15.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34811 -10.749959 -10.749959 -0.73851121 0.94889633 -1.0376503 -2.1267797 -10.749959 0 34900 -10.749962 -10.749962 -0.0021931382 0.020764844 -0.012856169 -0.01448809 -10.749962 0 35000 -10.749962 -10.749962 -0.0045987475 -0.0041961668 -0.005616996 -0.0039830798 -10.749962 0 35100 -10.749962 -10.749962 -0.0032597141 -0.0035752336 -0.0016631426 -0.0045407661 -10.749962 0 35200 -10.749962 -10.749962 -4.2255592e-05 -0.00021978563 -0.00026712827 0.00036014712 -10.749962 0 35250 -10.749962 -10.749962 -1.248149e-05 1.9538363e-05 5.2244245e-05 -0.00010922708 -10.749962 0 Loop time of 2.57609 on 1 procs for 439 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7499593368 -10.7499618473 -10.7499618473 Force two-norm initial, final = 0.00681458 3.47443e-07 Force max component initial, final = 0.00558583 2.86879e-07 Final line search alpha, max atom move = 1 2.86879e-07 Iterations, force evaluations = 439 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2508 | 2.2508 | 2.2508 | 0.0 | 87.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076885 | 0.076885 | 0.076885 | 0.0 | 2.98 Output | 0.020569 | 0.020569 | 0.020569 | 0.0 | 0.80 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.03 Other | | 0.227 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35250 -10.750482 -10.750482 -0.7609857 0.99660632 -1.0867742 -2.1927892 -10.750482 0 35300 -10.750485 -10.750485 -0.086232189 0.040058834 -0.13565352 -0.16310189 -10.750485 0 35400 -10.750485 -10.750485 -0.0028576746 -0.0038296883 -0.0048003783 5.7042941e-05 -10.750485 0 35465 -10.750485 -10.750485 0.00012226184 -7.4939585e-05 6.2815925e-05 0.00037890918 -10.750485 0 Loop time of 1.27297 on 1 procs for 215 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7504823093 -10.7504849826 -10.7504849826 Force two-norm initial, final = 0.00706165 1.21729e-06 Force max component initial, final = 0.00575905 9.95159e-07 Final line search alpha, max atom move = 1 9.95159e-07 Iterations, force evaluations = 215 429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93044 | 0.93044 | 0.93044 | 0.0 | 73.09 Neigh | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.08 Comm | 0.028171 | 0.028171 | 0.028171 | 0.0 | 2.21 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.04 Other | | 0.3128 | | | 24.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 35465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35465 -10.75102 -10.75102 -0.78144464 1.043511 -1.1352684 -2.2525766 -10.75102 0 35500 -10.751023 -10.751023 0.039625976 -0.048188454 0.10692702 0.06013936 -10.751023 0 35600 -10.751023 -10.751023 0.050182161 0.01603332 0.078568578 0.055944587 -10.751023 0 35700 -10.751023 -10.751023 0.0038882176 0.014620408 -0.00029523958 -0.0026605152 -10.751023 0 35800 -10.751023 -10.751023 0.0022931587 0.0013672459 0.004810398 0.00070183225 -10.751023 0 35900 -10.751023 -10.751023 0.00041888043 0.0006629043 2.3872357e-05 0.00056986464 -10.751023 0 35932 -10.751023 -10.751023 2.5291701e-05 -9.2546207e-05 0.0002379972 -6.9575887e-05 -10.751023 0 Loop time of 2.75388 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 = -10.7510204459 -10.7510232738 -10.7510232738 Force two-norm initial, final = 0.00729374 6.98792e-07 Force max component initial, final = 0.00591591 6.2504e-07 Final line search alpha, max atom move = 1 6.2504e-07 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4484 | 2.4484 | 2.4484 | 0.0 | 88.91 Neigh | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.04 Comm | 0.098274 | 0.098274 | 0.098274 | 0.0 | 3.57 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.03 Other | | 0.205 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 35932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35932 -10.751572 -10.751572 -0.79996273 1.0903791 -1.1831374 -2.3071298 -10.751572 0 36000 -10.751575 -10.751575 0.012450573 -0.0059998225 0.02186407 0.021487471 -10.751575 0 36100 -10.751575 -10.751575 0.0047911191 0.036775736 -0.0073703255 -0.015032053 -10.751575 0 36200 -10.751575 -10.751575 0.00051351952 0.00066232419 7.0095497e-05 0.00080813889 -10.751575 0 36300 -10.751575 -10.751575 -0.00026949568 -2.369157e-05 -8.5860549e-05 -0.00069893493 -10.751575 0 36400 -10.751575 -10.751575 -1.735446e-06 -6.8999143e-06 2.6946001e-05 -2.5252425e-05 -10.751575 0 36445 -10.751575 -10.751575 -2.282659e-06 1.1006359e-06 -9.3218056e-06 1.3731928e-06 -10.751575 0 Loop time of 3.04261 on 1 procs for 513 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7515723317 -10.7515753035 -10.7515753035 Force two-norm initial, final = 0.00751389 2.63018e-08 Force max component initial, final = 0.00605901 2.44807e-08 Final line search alpha, max atom move = 1 2.44807e-08 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7136 | 2.7136 | 2.7136 | 0.0 | 89.19 Neigh | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.03 Comm | 0.11643 | 0.11643 | 0.11643 | 0.0 | 3.83 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.03 Other | | 0.2104 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 36445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36445 -10.752136 -10.752136 -0.81608703 1.1371885 -1.2308933 -2.3545563 -10.752136 0 36500 -10.752139 -10.752139 -0.10105195 -0.10405049 -0.021651983 -0.17745338 -10.752139 0 36600 -10.75214 -10.75214 -0.010220244 -0.0051789033 -0.015190618 -0.010291212 -10.75214 0 36656 -10.75214 -10.75214 1.5348934e-05 0.00010623676 5.8267467e-05 -0.00011845742 -10.75214 0 Loop time of 1.25026 on 1 procs for 211 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7521364367 -10.7521395395 -10.7521395395 Force two-norm initial, final = 0.00771862 5.7088e-07 Force max component initial, final = 0.00618339 3.11089e-07 Final line search alpha, max atom move = 1 3.11089e-07 Iterations, force evaluations = 211 421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0958 | 1.0958 | 1.0958 | 0.0 | 87.65 Neigh | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.09 Comm | 0.028069 | 0.028069 | 0.028069 | 0.0 | 2.25 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.03 Other | | 0.1248 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3395 ave 3395 max 3395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 36656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36656 -10.752711 -10.752711 -0.82968474 1.1837752 -1.2777153 -2.3951141 -10.752711 0 36700 -10.752714 -10.752714 -0.30331204 -0.40800807 -0.31344933 -0.18847872 -10.752714 0 36800 -10.752714 -10.752714 0.00013364704 -0.00055212599 -0.000269917 0.0012229841 -10.752714 0 36900 -10.752714 -10.752714 0.00028686027 0.00018802194 -0.00011009874 0.00078265761 -10.752714 0 37000 -10.752714 -10.752714 8.7342379e-07 8.7681989e-07 8.0884613e-07 9.3460534e-07 -10.752714 0 37011 -10.752714 -10.752714 5.6774374e-11 1.5399097e-08 -2.5040576e-08 9.8118024e-09 -10.752714 0 Loop time of 2.09078 on 1 procs for 355 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7527111114 -10.75271433 -10.75271433 Force two-norm initial, final = 0.00790763 2.4423e-09 Force max component initial, final = 0.00628972 5.18614e-10 Final line search alpha, max atom move = 0.5 2.59307e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7241 | 1.7241 | 1.7241 | 0.0 | 82.46 Neigh | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.05 Comm | 0.033176 | 0.033176 | 0.033176 | 0.0 | 1.59 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.03 Other | | 0.3315 | | | 15.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3389 ave 3389 max 3389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 37011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37011 -10.753295 -10.753295 -0.84067213 1.2298435 -1.3239533 -2.4279066 -10.753295 0 37100 -10.753298 -10.753298 -0.021003549 -0.083347969 -0.15871974 0.17905706 -10.753298 0 37200 -10.753298 -10.753298 -0.014902332 -0.0097566111 -0.016178872 -0.018771512 -10.753298 0 37300 -10.753298 -10.753298 0.0015269596 -0.0016963589 0.0065487546 -0.00027151693 -10.753298 0 37400 -10.753298 -10.753298 0.00019519327 0.002140893 -0.0017333261 0.00017801289 -10.753298 0 37500 -10.753298 -10.753298 0.0010527895 0.0012552966 0.00085322537 0.0010498466 -10.753298 0 37600 -10.753298 -10.753298 9.7744236e-05 -0.00014639549 0.00035125285 8.8375347e-05 -10.753298 0 37700 -10.753298 -10.753298 -1.5961567e-05 -3.4329395e-05 3.010584e-06 -1.656589e-05 -10.753298 0 37800 -10.753298 -10.753298 1.9035409e-06 -5.6032153e-07 4.113454e-06 2.1574901e-06 -10.753298 0 37823 -10.753298 -10.753298 6.5999971e-07 2.5723705e-06 -1.7133172e-06 1.1209459e-06 -10.753298 0 Loop time of 4.75853 on 1 procs for 812 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7532945813 -10.7532978982 -10.7532978982 Force two-norm initial, final = 0.00807932 8.73642e-09 Force max component initial, final = 0.00637565 6.75463e-09 Final line search alpha, max atom move = 1 6.75463e-09 Iterations, force evaluations = 812 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0236 | 4.0236 | 4.0236 | 0.0 | 84.56 Neigh | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.02 Comm | 0.17575 | 0.17575 | 0.17575 | 0.0 | 3.69 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.01 Modify | 0.021846 | 0.021846 | 0.021846 | 0.0 | 0.46 Other | | 0.5359 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 37823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37823 -10.753885 -10.753885 -0.84883394 1.2756319 -1.3693257 -2.4528081 -10.753885 0 37900 -10.753888 -10.753888 -0.015323391 -0.020448201 -0.016959432 -0.0085625409 -10.753888 0 38000 -10.753888 -10.753888 -0.0027863169 -0.0055379231 -0.0031401137 0.00031908601 -10.753888 0 38100 -10.753888 -10.753888 -0.00086863153 -0.0014755324 -0.0024825748 0.0013522126 -10.753888 0 38200 -10.753888 -10.753888 -0.0019710968 -0.00098775507 -0.0031938573 -0.0017316779 -10.753888 0 38300 -10.753888 -10.753888 -0.0003761154 0.0010690542 -0.001678341 -0.00051905939 -10.753888 0 38400 -10.753888 -10.753888 3.630349e-05 1.7518409e-05 5.4318105e-05 3.7073955e-05 -10.753888 0 38500 -10.753888 -10.753888 -3.7391688e-06 1.1914594e-05 -4.0003472e-05 1.6871371e-05 -10.753888 0 38527 -10.753888 -10.753888 1.419787e-06 4.7398665e-07 2.2794072e-06 1.5059673e-06 -10.753888 0 Loop time of 4.14711 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7538849423 -10.7538883379 -10.7538883379 Force two-norm initial, final = 0.00823358 1.14961e-08 Force max component initial, final = 0.00644085 5.98545e-09 Final line search alpha, max atom move = 0.5 2.99273e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4074 | 3.4074 | 3.4074 | 0.0 | 82.16 Neigh | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.03 Comm | 0.19254 | 0.19254 | 0.19254 | 0.0 | 4.64 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0013945 | 0.0013945 | 0.0013945 | 0.0 | 0.03 Other | | 0.5445 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 38527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38527 -10.75448 -10.75448 -0.85401601 1.3209356 -1.4137754 -2.4692082 -10.75448 0 38600 -10.754484 -10.754484 0.00062156868 -0.1035755 0.013050136 0.092390072 -10.754484 0 38700 -10.754484 -10.754484 0.0010818652 0.0037698022 0.0029629429 -0.0034871497 -10.754484 0 38800 -10.754484 -10.754484 0.0066239518 0.0069758746 0.0057987136 0.0070972674 -10.754484 0 38900 -10.754484 -10.754484 2.9337999e-05 -0.00015123929 -0.00045231718 0.00069157047 -10.754484 0 38922 -10.754484 -10.754484 -3.2828626e-06 5.4963247e-06 5.998361e-05 -7.5328523e-05 -10.754484 0 Loop time of 2.32902 on 1 procs for 395 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7544801565 -10.7544836091 -10.7544836091 Force two-norm initial, final = 0.00836914 5.74902e-07 Force max component initial, final = 0.00648373 1.97802e-07 Final line search alpha, max atom move = 0.5 9.89011e-08 Iterations, force evaluations = 395 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0172 | 2.0172 | 2.0172 | 0.0 | 86.61 Neigh | 0.017391 | 0.017391 | 0.017391 | 0.0 | 0.75 Comm | 0.09188 | 0.09188 | 0.09188 | 0.0 | 3.95 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.021159 | 0.021159 | 0.021159 | 0.0 | 0.91 Other | | 0.1812 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 38922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38922 -10.755078 -10.755078 -0.85605472 1.3656723 -1.4571458 -2.4766907 -10.755078 0 39000 -10.755082 -10.755082 -0.0034970917 0.0080442048 -0.0064077801 -0.0121277 -10.755082 0 39100 -10.755082 -10.755082 0.01047972 0.010415159 -0.0039451665 0.024969167 -10.755082 0 39200 -10.755082 -10.755082 0.00021592452 -0.00055971005 -0.00030537421 0.0015128578 -10.755082 0 39300 -10.755082 -10.755082 -0.00013031338 -0.00024633911 -0.00014418497 -4.1606069e-07 -10.755082 0 39400 -10.755082 -10.755082 -1.6698074e-06 4.1285856e-07 1.8999186e-06 -7.3221993e-06 -10.755082 0 39471 -10.755082 -10.755082 -6.3959325e-08 -1.1059695e-07 -9.47234e-08 1.3442374e-08 -10.755082 0 Loop time of 3.25342 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7550780517 -10.7550815346 -10.7550815346 Force two-norm initial, final = 0.0084852 3.95752e-10 Force max component initial, final = 0.00650318 2.90383e-10 Final line search alpha, max atom move = 1 2.90383e-10 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8745 | 2.8745 | 2.8745 | 0.0 | 88.35 Neigh | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.03 Comm | 0.14216 | 0.14216 | 0.14216 | 0.0 | 4.37 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.03 Other | | 0.2343 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3396 ave 3396 max 3396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 39471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39471 -10.755676 -10.755676 -0.85475057 1.4096897 -1.4994589 -2.4744825 -10.755676 0 39500 -10.75568 -10.75568 0.010206307 0.042084516 0.028471548 -0.039937143 -10.75568 0 39600 -10.75568 -10.75568 0.00071786577 -0.0005308664 6.3709112e-05 0.0026207546 -10.75568 0 39700 -10.75568 -10.75568 -0.0012103387 -0.00095886526 -0.0011872339 -0.001484917 -10.75568 0 39800 -10.75568 -10.75568 4.670862e-05 0.00010153385 7.9527371e-05 -4.0935359e-05 -10.75568 0 39829 -10.75568 -10.75568 7.7770705e-08 3.0262404e-06 2.711253e-06 -5.5041812e-06 -10.75568 0 Loop time of 2.11079 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7556763031 -10.7556797972 -10.7556797972 Force two-norm initial, final = 0.00858055 4.5566e-08 Force max component initial, final = 0.00649719 1.44524e-08 Final line search alpha, max atom move = 0.5 7.22618e-09 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.74 | 1.74 | 1.74 | 0.0 | 82.43 Neigh | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.05 Comm | 0.11071 | 0.11071 | 0.11071 | 0.0 | 5.25 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.03 Other | | 0.2582 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 39829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39829 -10.756272 -10.756272 -0.84995104 1.4529078 -1.5404251 -2.4623358 -10.756272 0 39900 -10.756276 -10.756276 -0.1434368 -0.25492589 -0.085500842 -0.089883686 -10.756276 0 40000 -10.756276 -10.756276 -0.046663009 -0.086378038 0.041678035 -0.095289024 -10.756276 0 40100 -10.756276 -10.756276 -0.018352054 -0.028059781 -0.0067476011 -0.020248781 -10.756276 0 40200 -10.756276 -10.756276 0.0016024896 0.0020661565 0.0020738401 0.00066747212 -10.756276 0 40300 -10.756276 -10.756276 0.0017243328 0.0029650528 0.0028263569 -0.0006184112 -10.756276 0 40342 -10.756276 -10.756276 -0.0013804578 -0.0012197955 -0.0010676653 -0.0018539124 -10.756276 0 Loop time of 3.02562 on 1 procs for 513 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7562724632 -10.7562759383 -10.7562759383 Force two-norm initial, final = 0.00865467 6.53418e-06 Force max component initial, final = 0.00646511 4.86769e-06 Final line search alpha, max atom move = 1 4.86769e-06 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5953 | 2.5953 | 2.5953 | 0.0 | 85.78 Neigh | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.04 Comm | 0.11615 | 0.11615 | 0.11615 | 0.0 | 3.84 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.03 Other | | 0.312 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 40342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40342 -10.756864 -10.756864 -0.84285905 1.4939584 -1.5810384 -2.4414972 -10.756864 0 40400 -10.756867 -10.756867 -0.22741664 -0.27697902 -0.25457283 -0.15069808 -10.756867 0 40500 -10.756867 -10.756867 0.02687589 0.00217565 0.018032087 0.060419933 -10.756867 0 40600 -10.756867 -10.756867 5.4410018e-05 -0.010648419 0.012039789 -0.0012281407 -10.756867 0 40700 -10.756867 -10.756867 0.0016088481 -0.002066827 -0.00033386041 0.0072272316 -10.756867 0 40798 -10.756867 -10.756867 5.3518039e-05 -0.00019446365 0.00010785977 0.000247158 -10.756867 0 Loop time of 2.70736 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 = -10.7568639321 -10.7568673572 -10.7568673572 Force two-norm initial, final = 0.0087102 1.1535e-06 Force max component initial, final = 0.00641021 6.48927e-07 Final line search alpha, max atom move = 1 6.48927e-07 Iterations, force evaluations = 456 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0848 | 2.0848 | 2.0848 | 0.0 | 77.00 Neigh | 0.022497 | 0.022497 | 0.022497 | 0.0 | 0.83 Comm | 0.15091 | 0.15091 | 0.15091 | 0.0 | 5.57 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.03 Other | | 0.4482 | | | 16.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 40798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40798 -10.757448 -10.757448 -0.82909781 1.5361486 -1.6178058 -2.4056362 -10.757448 0 40800 -10.757448 -10.757448 -0.19694343 -0.28202264 -0.27847621 -0.030331424 -10.757448 0 40900 -10.757451 -10.757451 0.019080098 -0.0053941862 -0.006901035 0.069535515 -10.757451 0 41000 -10.757451 -10.757451 -0.0013354592 -0.00052986519 -0.0031706691 -0.00030584313 -10.757451 0 41100 -10.757451 -10.757451 -0.00071536096 -0.00038365478 -0.00043196513 -0.001330463 -10.757451 0 41200 -10.757451 -10.757451 0.00016720207 0.00012024958 0.0001897379 0.00019161873 -10.757451 0 41300 -10.757451 -10.757451 1.4468183e-05 -4.1866852e-05 -9.8596544e-05 0.00018386795 -10.757451 0 41400 -10.757451 -10.757451 7.9434911e-06 -5.06099e-05 2.8738033e-05 4.570234e-05 -10.757451 0 41433 -10.757451 -10.757451 -4.0001323e-06 -5.0267492e-05 3.265266e-05 5.6144354e-06 -10.757451 0 Loop time of 3.75388 on 1 procs for 635 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7574479605 -10.7574513123 -10.7574513123 Force two-norm initial, final = 0.00873519 1.84943e-07 Force max component initial, final = 0.00631588 1.31966e-07 Final line search alpha, max atom move = 1 1.31966e-07 Iterations, force evaluations = 635 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2103 | 3.2103 | 3.2103 | 0.0 | 85.52 Neigh | 0.0021207 | 0.0021207 | 0.0021207 | 0.0 | 0.06 Comm | 0.079921 | 0.079921 | 0.079921 | 0.0 | 2.13 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.03 Other | | 0.4601 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 41433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41433 -10.758022 -10.758022 -0.81281373 1.5762092 -1.6540838 -2.3605666 -10.758022 0 41500 -10.758025 -10.758025 -0.027666757 -0.0080155332 -0.043668039 -0.031316698 -10.758025 0 41600 -10.758025 -10.758025 -0.0030756486 0.0023231636 -0.0089004402 -0.002649669 -10.758025 0 41700 -10.758025 -10.758025 -0.0002386917 -0.00068636588 -0.0041923063 0.0041625971 -10.758025 0 41800 -10.758025 -10.758025 -7.4130555e-06 -3.4914799e-05 7.236385e-05 -5.9688217e-05 -10.758025 0 41803 -10.758025 -10.758025 -3.2317398e-05 -2.459327e-05 -5.077473e-05 -2.1584195e-05 -10.758025 0 Loop time of 2.21578 on 1 procs for 370 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7580216745 -10.7580249234 -10.7580249234 Force two-norm initial, final = 0.00874206 1.83955e-07 Force max component initial, final = 0.00619737 1.33303e-07 Final line search alpha, max atom move = 0.5 6.66514e-08 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9103 | 1.9103 | 1.9103 | 0.0 | 86.22 Neigh | 0.0021331 | 0.0021331 | 0.0021331 | 0.0 | 0.10 Comm | 0.070653 | 0.070653 | 0.070653 | 0.0 | 3.19 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.03 Other | | 0.2318 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 41803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41803 -10.758582 -10.758582 -0.79232685 1.6147379 -1.6884677 -2.3032508 -10.758582 0 41900 -10.758585 -10.758585 0.0019967177 0.001828565 0.00027474133 0.0038868468 -10.758585 0 42000 -10.758585 -10.758585 -0.0025546086 -0.0023018467 -0.0016965135 -0.0036654656 -10.758585 0 42100 -10.758585 -10.758585 0.00017923359 0.00029008849 0.00021592145 3.1690823e-05 -10.758585 0 42158 -10.758585 -10.758585 -3.6699101e-09 -1.243197e-07 2.0376929e-07 -9.0459323e-08 -10.758585 0 Loop time of 2.12119 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7585820605 -10.7585851767 -10.7585851767 Force two-norm initial, final = 0.00872495 2.56032e-08 Force max component initial, final = 0.00604673 8.48798e-09 Final line search alpha, max atom move = 0.5 4.24399e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7362 | 1.7362 | 1.7362 | 0.0 | 81.85 Neigh | 0.0021672 | 0.0021672 | 0.0021672 | 0.0 | 0.10 Comm | 0.053785 | 0.053785 | 0.053785 | 0.0 | 2.54 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.03 Other | | 0.3282 | | | 15.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 42158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42158 -10.759126 -10.759126 -0.76745304 1.6516695 -1.7206401 -2.2333885 -10.759126 0 42200 -10.759129 -10.759129 -0.054419249 -0.056683445 -0.062506555 -0.044067749 -10.759129 0 42300 -10.759129 -10.759129 0.0029680587 0.0035412562 0.0099414171 -0.0045784973 -10.759129 0 42400 -10.759129 -10.759129 0.0019879511 -8.8952492e-05 0.00045408312 0.0055987228 -10.759129 0 42500 -10.759129 -10.759129 -8.8634342e-05 -8.5049746e-05 -0.00012639302 -5.446026e-05 -10.759129 0 42514 -10.759129 -10.759129 5.8854573e-11 -1.6544682e-07 2.3228397e-07 -6.6660585e-08 -10.759129 0 Loop time of 2.11906 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7591259743 -10.7591289306 -10.7591289306 Force two-norm initial, final = 0.00868412 2.97338e-08 Force max component initial, final = 0.00586317 6.71404e-09 Final line search alpha, max atom move = 0.5 3.35702e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6567 | 1.6567 | 1.6567 | 0.0 | 78.18 Neigh | 0.0022042 | 0.0022042 | 0.0022042 | 0.0 | 0.10 Comm | 0.13126 | 0.13126 | 0.13126 | 0.0 | 6.19 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.03 Other | | 0.328 | | | 15.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 42514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42514 -10.75965 -10.75965 -0.7381474 1.686795 -1.7506144 -2.1506228 -10.75965 0 42600 -10.759653 -10.759653 0.012464755 0.016232475 0.021812245 -0.00065045375 -10.759653 0 42700 -10.759653 -10.759653 0.0039902272 0.00061247041 -0.0019301457 0.013288357 -10.759653 0 42800 -10.759653 -10.759653 0.0023321641 0.0065793548 -0.0014177194 0.0018348568 -10.759653 0 42827 -10.759653 -10.759653 -0.00053880625 -0.0008312264 -0.00066770344 -0.00011748892 -10.759653 0 Loop time of 1.86529 on 1 procs for 313 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7596501551 -10.7596529256 -10.7596529256 Force two-norm initial, final = 0.0086202 3.45872e-06 Force max component initial, final = 0.00564574 2.18196e-06 Final line search alpha, max atom move = 1 2.18196e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5365 | 1.5365 | 1.5365 | 0.0 | 82.37 Neigh | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.06 Comm | 0.064307 | 0.064307 | 0.064307 | 0.0 | 3.45 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.03 Other | | 0.2627 | | | 14.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 42827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42827 -10.760151 -10.760151 -0.70479543 1.7191195 -1.7788394 -2.0546664 -10.760151 0 42900 -10.760154 -10.760154 0.07015954 0.11067971 0.022683053 0.077115858 -10.760154 0 43000 -10.760154 -10.760154 -0.0042431004 -0.019143808 0.0015651095 0.004849397 -10.760154 0 43100 -10.760154 -10.760154 -0.0020164751 -0.0031102609 -0.00072517509 -0.0022139892 -10.760154 0 43200 -10.760154 -10.760154 0.001072645 0.0028037046 0.00076223605 -0.00034800567 -10.760154 0 43229 -10.760154 -10.760154 4.3053421e-05 -0.00014571769 0.00026588478 8.9931717e-06 -10.760154 0 Loop time of 2.39872 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 = -10.7601512356 -10.7601537948 -10.7601537948 Force two-norm initial, final = 0.00853374 9.25056e-07 Force max component initial, final = 0.00539371 6.97982e-07 Final line search alpha, max atom move = 1 6.97982e-07 Iterations, force evaluations = 402 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9873 | 1.9873 | 1.9873 | 0.0 | 82.85 Neigh | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.04 Comm | 0.051354 | 0.051354 | 0.051354 | 0.0 | 2.14 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.03 Other | | 0.3581 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 43229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43229 -10.760626 -10.760626 -0.66562191 1.7507528 -1.8028335 -1.944785 -10.760626 0 43300 -10.760628 -10.760628 0.033465716 0.021854906 0.042872762 0.035669481 -10.760628 0 43400 -10.760628 -10.760628 0.00069962733 0.0043308535 -0.0035345997 0.0013026282 -10.760628 0 43500 -10.760628 -10.760628 0.0072368231 0.016657963 4.3441367e-05 0.005009065 -10.760628 0 43600 -10.760628 -10.760628 -0.011473719 -0.0064332738 -0.012178235 -0.015809649 -10.760628 0 43643 -10.760628 -10.760628 0.0004310833 0.00047105696 0.00058639356 0.00023579938 -10.760628 0 Loop time of 2.45495 on 1 procs for 414 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7606257442 -10.7606280784 -10.7606280784 Force two-norm initial, final = 0.00842546 2.27129e-06 Force max component initial, final = 0.00510514 1.53933e-06 Final line search alpha, max atom move = 1 1.53933e-06 Iterations, force evaluations = 414 827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0357 | 2.0357 | 2.0357 | 0.0 | 82.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096205 | 0.096205 | 0.096205 | 0.0 | 3.92 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.041646 | 0.041646 | 0.041646 | 0.0 | 1.70 Other | | 0.2812 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43643 -10.761074 -10.761074 -0.42401593 2.2605282 -1.7939675 -1.7386084 -10.761074 0 43700 -10.761076 -10.761076 7.8365622e-05 -0.0093284219 0.00022007604 0.0093434427 -10.761076 0 43800 -10.761076 -10.761076 -0.014687489 -0.012936393 -0.0030016977 -0.028124375 -10.761076 0 43900 -10.761076 -10.761076 -1.8319632e-05 -1.5207172e-05 -1.4935201e-05 -2.4816525e-05 -10.761076 0 44000 -10.761076 -10.761076 -2.5887658e-08 7.6503035e-07 -8.0666288e-07 -3.6030438e-08 -10.761076 0 44012 -10.761076 -10.761076 -2.368353e-07 -8.3731506e-07 4.9822937e-07 -3.7142021e-07 -10.761076 0 Loop time of 2.19391 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 = -10.7610737678 -10.7610757797 -10.7610757797 Force two-norm initial, final = 0.00890872 2.79101e-09 Force max component initial, final = 0.00593385 2.19778e-09 Final line search alpha, max atom move = 1 2.19778e-09 Iterations, force evaluations = 369 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7767 | 1.7767 | 1.7767 | 0.0 | 80.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033607 | 0.033607 | 0.033607 | 0.0 | 1.53 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.03 Other | | 0.3828 | | | 17.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44012 -10.761488 -10.761488 -0.57938965 1.7921559 -1.8447077 -1.6856171 -10.761488 0 44100 -10.76149 -10.76149 0.00033776189 0.0074911831 0.003106931 -0.0095848284 -10.76149 0 44200 -10.76149 -10.76149 0.0054942524 0.0050946544 0.0074279854 0.0039601174 -10.76149 0 44300 -10.76149 -10.76149 0.0020630881 0.0017336833 0.00039045002 0.0040651311 -10.76149 0 44400 -10.76149 -10.76149 2.4339833e-07 9.7032258e-07 1.5570458e-06 -1.7971734e-06 -10.76149 0 44459 -10.76149 -10.76149 5.6349749e-06 5.4276941e-06 7.5041585e-06 3.973072e-06 -10.76149 0 Loop time of 2.61888 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7614879465 -10.7614897838 -10.7614897838 Force two-norm initial, final = 0.00813808 2.64756e-08 Force max component initial, final = 0.00484226 1.96984e-08 Final line search alpha, max atom move = 1 1.96984e-08 Iterations, force evaluations = 447 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.117 | 2.117 | 2.117 | 0.0 | 80.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077263 | 0.077263 | 0.077263 | 0.0 | 2.95 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.04 Other | | 0.4236 | | | 16.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44459 -10.761865 -10.761865 -0.52620156 1.8155996 -1.8607699 -1.5334343 -10.761865 0 44500 -10.761866 -10.761866 0.022069213 0.039088297 -0.018156375 0.045275718 -10.761866 0 44600 -10.761866 -10.761866 0.0028082743 0.0048543013 -0.0038201379 0.0073906595 -10.761866 0 44700 -10.761866 -10.761866 0.0053637396 0.0070138995 0.0030162312 0.0060610882 -10.761866 0 44773 -10.761866 -10.761866 0.00044575171 0.00018089819 0.00096341044 0.00019294651 -10.761866 0 Loop time of 1.84162 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 = -10.7618647891 -10.7618663676 -10.7618663676 Force two-norm initial, final = 0.00797927 3.14222e-06 Force max component initial, final = 0.00488433 2.52891e-06 Final line search alpha, max atom move = 1 2.52891e-06 Iterations, force evaluations = 314 627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2575 | 1.2575 | 1.2575 | 0.0 | 68.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25611 | 0.25611 | 0.25611 | 0.0 | 13.91 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.016935 | 0.016935 | 0.016935 | 0.0 | 0.92 Other | | 0.311 | | | 16.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44773 -10.762203 -10.762203 -0.2677565 2.3216064 -1.841521 -1.2833549 -10.762203 0 44800 -10.762204 -10.762204 -0.031319187 -0.029856243 -0.02708078 -0.037020537 -10.762204 0 44900 -10.762204 -10.762204 0.019723664 0.025285527 0.015630935 0.01825453 -10.762204 0 45000 -10.762204 -10.762204 -0.00012038304 -0.00076828691 0.0011628208 -0.00075568303 -10.762204 0 45100 -10.762204 -10.762204 -2.593234e-05 -2.3136693e-05 -2.3921903e-05 -3.0738422e-05 -10.762204 0 45200 -10.762204 -10.762204 7.1242862e-05 0.00016374431 6.8293457e-05 -1.8309178e-05 -10.762204 0 45300 -10.762204 -10.762204 2.0271803e-05 4.4082441e-07 2.8945967e-05 3.1428616e-05 -10.762204 0 45336 -10.762204 -10.762204 -1.2074458e-05 -3.4119551e-05 -2.075896e-05 1.8655136e-05 -10.762204 0 Loop time of 3.32443 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 = -10.762202773 -10.7622040111 -10.7622040111 Force two-norm initial, final = 0.00851328 1.19035e-07 Force max component initial, final = 0.00609387 8.95527e-08 Final line search alpha, max atom move = 1 8.95527e-08 Iterations, force evaluations = 563 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6139 | 2.6139 | 2.6139 | 0.0 | 78.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13832 | 0.13832 | 0.13832 | 0.0 | 4.16 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.021575 | 0.021575 | 0.021575 | 0.0 | 0.65 Other | | 0.5505 | | | 16.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45336 -10.762497 -10.762497 -0.41063509 1.8396595 -1.8831852 -1.1883796 -10.762497 0 45400 -10.762498 -10.762498 -0.0043721994 0.0022459939 -0.0095630297 -0.0057995624 -10.762498 0 45500 -10.762498 -10.762498 -0.00092331407 -0.00049699962 -0.0014636486 -0.00080929402 -10.762498 0 45600 -10.762498 -10.762498 4.7454079e-05 6.6785288e-05 2.3071892e-05 5.2505056e-05 -10.762498 0 45691 -10.762498 -10.762498 1.2606834e-09 5.034763e-09 2.2702301e-08 -2.3955014e-08 -10.762498 0 Loop time of 2.09877 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7624973937 -10.7624984745 -10.7624984745 Force two-norm initial, final = 0.0076187 5.70917e-09 Force max component initial, final = 0.00494304 1.07174e-09 Final line search alpha, max atom move = 0.5 5.35868e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0266 | 2.0266 | 2.0266 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033162 | 0.033162 | 0.033162 | 0.0 | 1.58 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.03 Other | | 0.03823 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45691 -10.762744 -10.762744 -0.34287677 1.8536246 -1.8889367 -0.99331819 -10.762744 0 45700 -10.762744 -10.762744 0.27643909 0.12778658 -0.11544426 0.81697495 -10.762744 0 45800 -10.762745 -10.762745 0.0046105093 -0.0012386918 0.0032022103 0.011868009 -10.762745 0 45900 -10.762745 -10.762745 0.00074261062 0.0006117511 0.0011742556 0.00044182519 -10.762745 0 45948 -10.762745 -10.762745 0.00014974822 0.00024659735 0.00023123145 -2.8584151e-05 -10.762745 0 Loop time of 1.5345 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 = -10.7627437821 -10.7627446377 -10.7627446377 Force two-norm initial, final = 0.00744747 9.02985e-07 Force max component initial, final = 0.00495807 6.47228e-07 Final line search alpha, max atom move = 1 6.47228e-07 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2279 | 1.2279 | 1.2279 | 0.0 | 80.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029723 | 0.029723 | 0.029723 | 0.0 | 1.94 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.020903 | 0.020903 | 0.020903 | 0.0 | 1.36 Other | | 0.2559 | | | 16.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3399 ave 3399 max 3399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45948 -10.762938 -10.762938 -0.27034209 1.8641008 -1.890792 -0.78433502 -10.762938 0 46000 -10.762939 -10.762939 0.013084096 0.027796159 -0.0089793141 0.020435445 -10.762939 0 46100 -10.762939 -10.762939 -0.0010407274 -0.0057862608 0.00098744391 0.0016766346 -10.762939 0 46200 -10.762939 -10.762939 0.0008564863 0.002528729 -5.028293e-05 9.101282e-05 -10.762939 0 46293 -10.762939 -10.762939 -3.6818791e-06 3.5969449e-06 -1.8419271e-05 3.7766887e-06 -10.762939 0 Loop time of 2.02229 on 1 procs for 345 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7629383724 -10.762939032 -10.762939032 Force two-norm initial, final = 0.00728626 7.34302e-08 Force max component initial, final = 0.00496288 4.8348e-08 Final line search alpha, max atom move = 1 4.8348e-08 Iterations, force evaluations = 345 689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4833 | 1.4833 | 1.4833 | 0.0 | 73.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073436 | 0.073436 | 0.073436 | 0.0 | 3.63 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.03 Other | | 0.4647 | | | 22.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46293 -10.763078 -10.763078 -0.19362824 1.8701917 -1.889344 -0.56173242 -10.763078 0 46300 -10.763078 -10.763078 -0.0070136437 0.17409885 -0.22910807 0.033968294 -10.763078 0 46400 -10.763078 -10.763078 -0.012335042 -0.021607043 -0.0071608498 -0.0082372334 -10.763078 0 46500 -10.763078 -10.763078 -4.6509786e-05 -7.6297396e-05 -4.9833123e-06 -5.824865e-05 -10.763078 0 46600 -10.763078 -10.763078 -5.4990746e-07 -2.9912058e-07 -2.1774467e-07 -1.1328571e-06 -10.763078 0 46641 -10.763078 -10.763078 4.7827307e-07 3.0158978e-07 2.7961693e-07 8.5361251e-07 -10.763078 0 Loop time of 2.09372 on 1 procs for 348 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7630778071 -10.76307831 -10.76307831 Force two-norm initial, final = 0.00714416 5.95992e-09 Force max component initial, final = 0.00495904 2.24052e-09 Final line search alpha, max atom move = 1 2.24052e-09 Iterations, force evaluations = 348 695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9852 | 1.9852 | 1.9852 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012586 | 0.012586 | 0.012586 | 0.0 | 0.60 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.03 Other | | 0.09514 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46641 -10.763159 -10.763159 -0.11247588 1.8724482 -1.8837687 -0.32610717 -10.763159 0 46700 -10.763159 -10.763159 -0.0020651273 -0.0017486823 -0.00077636736 -0.0036703322 -10.763159 0 46800 -10.763159 -10.763159 1.4370963e-05 -0.0007805589 0.00022308127 0.00060059052 -10.763159 0 46900 -10.763159 -10.763159 7.0280039e-07 6.4797731e-06 4.9180477e-06 -9.2894197e-06 -10.763159 0 46953 -10.763159 -10.763159 -6.4318304e-06 -7.3852501e-06 -7.1385205e-06 -4.7717206e-06 -10.763159 0 Loop time of 1.84066 on 1 procs for 312 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7631588864 -10.7631592821 -10.7631592821 Force two-norm initial, final = 0.00703133 3.02761e-08 Force max component initial, final = 0.00494437 1.93832e-08 Final line search alpha, max atom move = 1 1.93832e-08 Iterations, force evaluations = 312 623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4559 | 1.4559 | 1.4559 | 0.0 | 79.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15002 | 0.15002 | 0.15002 | 0.0 | 8.15 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.03 Other | | 0.234 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46953 -10.763179 -10.763179 -0.027299896 1.8704669 -1.8743113 -0.078055257 -10.763179 0 47000 -10.763179 -10.763179 -0.012493977 -0.014193506 -0.017484452 -0.0058039723 -10.763179 0 47100 -10.763179 -10.763179 0.0071469655 -0.00089276813 0.002229159 0.020104506 -10.763179 0 47200 -10.763179 -10.763179 0.011201056 0.016525514 0.019850305 -0.0027726499 -10.763179 0 47300 -10.763179 -10.763179 -0.0026135765 -0.00044098686 -0.0012681871 -0.0061315554 -10.763179 0 47400 -10.763179 -10.763179 -5.1177688e-05 -0.0010070066 0.00056435706 0.00028911649 -10.763179 0 47500 -10.763179 -10.763179 1.1108593e-06 1.8180195e-06 -2.8436247e-07 1.7989209e-06 -10.763179 0 47600 -10.763179 -10.763179 2.1382041e-08 3.0437135e-08 1.3612632e-08 2.0096358e-08 -10.763179 0 47666 -10.763179 -10.763179 1.2838539e-10 8.8594805e-09 8.2438155e-09 -1.671814e-08 -10.763179 0 Loop time of 4.19768 on 1 procs for 713 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7631786056 -10.7631789537 -10.7631789537 Force two-norm initial, final = 0.0069586 6.30552e-11 Force max component initial, final = 0.00491953 4.38803e-11 Final line search alpha, max atom move = 0.5 2.19402e-11 Iterations, force evaluations = 713 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4448 | 3.4448 | 3.4448 | 0.0 | 82.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086772 | 0.086772 | 0.086772 | 0.0 | 2.07 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.021867 | 0.021867 | 0.021867 | 0.0 | 0.52 Other | | 0.644 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47666 -10.763147 -10.763147 0.044608121 -1.8644888 1.8702546 0.1280585 -10.763147 0 47700 -10.763148 -10.763148 0.0011026665 0.0059552667 0.0013263741 -0.0039736412 -10.763148 0 47800 -10.763148 -10.763148 7.915998e-05 -0.0010200788 0.0096255901 -0.0083680313 -10.763148 0 47900 -10.763148 -10.763148 -4.0447449e-05 5.177076e-06 -3.0186729e-06 -0.00012350075 -10.763148 0 48000 -10.763148 -10.763148 -4.7103875e-06 -3.5455556e-06 -3.2567357e-06 -7.3288713e-06 -10.763148 0 48021 -10.763148 -10.763148 1.1402257e-09 8.067632e-08 -8.402293e-08 6.7672869e-09 -10.763148 0 Loop time of 2.0967 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7631472651 -10.763147615 -10.763147615 Force two-norm initial, final = 0.00694528 1.02073e-09 Force max component initial, final = 0.00490888 2.21221e-10 Final line search alpha, max atom move = 0.5 1.1061e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.886 | 1.886 | 1.886 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069815 | 0.069815 | 0.069815 | 0.0 | 3.33 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.03 Other | | 0.1401 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48021 -10.763055 -10.763055 0.12903221 -1.8676622 1.8812134 0.37354538 -10.763055 0 48100 -10.763056 -10.763056 -0.0075052416 -0.011310381 -0.0016377476 -0.0095675964 -10.763056 0 48200 -10.763056 -10.763056 0.00099741032 0.00073048071 0.0027515265 -0.00048977623 -10.763056 0 48300 -10.763056 -10.763056 -3.7669901e-06 -5.9117764e-05 5.396383e-05 -6.1470359e-06 -10.763056 0 48371 -10.763056 -10.763056 -9.6957222e-07 -4.0984345e-06 2.3174315e-06 -1.1277137e-06 -10.763056 0 Loop time of 2.07329 on 1 procs for 350 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.763055289 -10.763055699 -10.763055699 Force two-norm initial, final = 0.00703487 1.70854e-08 Force max component initial, final = 0.00493765 1.07578e-08 Final line search alpha, max atom move = 1 1.07578e-08 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5818 | 1.5818 | 1.5818 | 0.0 | 76.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13498 | 0.13498 | 0.13498 | 0.0 | 6.51 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.016976 | 0.016976 | 0.016976 | 0.0 | 0.82 Other | | 0.3394 | | | 16.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48371 -10.762906 -10.762906 0.20951901 -1.8665317 1.8881871 0.60690163 -10.762906 0 48400 -10.762906 -10.762906 0.0087518718 -0.043446499 0.15282489 -0.083122779 -10.762906 0 48500 -10.762906 -10.762906 0.0032763301 0.0017099596 -0.0019525571 0.010071588 -10.762906 0 48600 -10.762906 -10.762906 0.0038634683 0.01070061 0.0032793072 -0.0023895128 -10.762906 0 48700 -10.762906 -10.762906 0.0024126901 7.9525631e-05 0.0027508803 0.0044076643 -10.762906 0 48751 -10.762906 -10.762906 8.6288272e-05 9.0887605e-05 6.2034863e-05 0.00010594235 -10.762906 0 Loop time of 2.25439 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 = -10.7629057023 -10.7629062301 -10.7629062301 Force two-norm initial, final = 0.00716216 4.0586e-07 Force max component initial, final = 0.00495597 2.78069e-07 Final line search alpha, max atom move = 1 2.78069e-07 Iterations, force evaluations = 380 759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5058 | 1.5058 | 1.5058 | 0.0 | 66.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095209 | 0.095209 | 0.095209 | 0.0 | 4.22 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.02105 | 0.02105 | 0.02105 | 0.0 | 0.93 Other | | 0.6322 | | | 28.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48751 -10.762702 -10.762702 0.28589699 -1.8611399 1.8912657 0.82756522 -10.762702 0 48800 -10.762702 -10.762702 0.012270121 -0.0046587229 0.037739823 0.003729262 -10.762702 0 48900 -10.762702 -10.762702 0.00070567882 -0.019494215 -0.0004587793 0.02207003 -10.762702 0 49000 -10.762702 -10.762702 0.0011273223 0.0043071448 -0.012335837 0.011410659 -10.762702 0 49100 -10.762702 -10.762702 0.00049007784 0.0066906011 -0.003410242 -0.0018101255 -10.762702 0 49149 -10.762702 -10.762702 0.00011098126 0.00012163864 0.00054027223 -0.00032896707 -10.762702 0 Loop time of 2.35588 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 = -10.7627017267 -10.7627024197 -10.7627024197 Force two-norm initial, final = 0.00731645 2.19612e-06 Force max component initial, final = 0.00496409 1.41803e-06 Final line search alpha, max atom move = 1 1.41803e-06 Iterations, force evaluations = 398 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9675 | 1.9675 | 1.9675 | 0.0 | 83.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15286 | 0.15286 | 0.15286 | 0.0 | 6.49 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.021248 | 0.021248 | 0.021248 | 0.0 | 0.90 Other | | 0.2141 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49149 -10.762447 -10.762447 0.35780013 -1.8518148 1.8908704 1.0343448 -10.762447 0 49200 -10.762448 -10.762448 0.018551533 -0.0025294741 -0.0069188794 0.065102953 -10.762448 0 49300 -10.762448 -10.762448 0.034439187 -0.0051884029 0.02744375 0.081062213 -10.762448 0 49400 -10.762448 -10.762448 0.0010312973 -0.0031685505 0.0067499828 -0.00048754032 -10.762448 0 49500 -10.762448 -10.762448 0.00092977119 0.0023666179 0.0014321685 -0.0010094728 -10.762448 0 49600 -10.762448 -10.762448 -0.0017343833 -0.00021038363 -6.621438e-05 -0.0049265518 -10.762448 0 49700 -10.762448 -10.762448 0.00075135909 0.0012191638 0.0013090672 -0.00027415371 -10.762448 0 49800 -10.762448 -10.762448 0.00037771483 0.00017596411 0.00014012454 0.00081705585 -10.762448 0 49853 -10.762448 -10.762448 2.5275311e-05 3.3257385e-05 3.3516347e-05 9.0522019e-06 -10.762448 0 Loop time of 4.16904 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7624467334 -10.7624476297 -10.7624476297 Force two-norm initial, final = 0.00748812 2.13235e-07 Force max component initial, final = 0.0049631 8.79698e-08 Final line search alpha, max atom move = 0.5 4.39849e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3114 | 3.3114 | 3.3114 | 0.0 | 79.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20886 | 0.20886 | 0.20886 | 0.0 | 5.01 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.03 Other | | 0.6471 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49853 -10.762144 -10.762144 0.42500816 -1.8388029 1.8856921 1.2281352 -10.762144 0 49900 -10.762145 -10.762145 0.0077801976 -0.13995227 0.10164586 0.061646997 -10.762145 0 50000 -10.762145 -10.762145 0.0043434194 -0.0059203895 -0.0059985428 0.02494919 -10.762145 0 50100 -10.762145 -10.762145 0.00038716995 -0.00041133812 -0.0029828761 0.0045557241 -10.762145 0 50200 -10.762145 -10.762145 0.00039775933 0.0015023523 6.052614e-05 -0.00036960047 -10.762145 0 50275 -10.762145 -10.762145 -8.5607367e-05 2.5938736e-05 -0.00014702624 -0.00013573459 -10.762145 0 Loop time of 2.49848 on 1 procs for 422 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7621442093 -10.7621453355 -10.7621453355 Force two-norm initial, final = 0.00766708 5.66379e-07 Force max component initial, final = 0.00494956 3.85903e-07 Final line search alpha, max atom move = 1 3.85903e-07 Iterations, force evaluations = 422 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0736 | 2.0736 | 2.0736 | 0.0 | 83.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10897 | 0.10897 | 0.10897 | 0.0 | 4.36 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.03 Other | | 0.3149 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50275 -10.7618 -10.7618 0.28093919 -2.3229007 1.8448601 1.3208582 -10.7618 0 50300 -10.761801 -10.761801 -0.013100639 -0.013520846 -0.023983135 -0.0017979359 -10.761801 0 50400 -10.761801 -10.761801 0.0012774494 7.6827262e-05 0.00047158947 0.0032839316 -10.761801 0 50500 -10.761801 -10.761801 -0.0016941201 -0.0012794787 -0.0019415074 -0.0018613741 -10.761801 0 50600 -10.761801 -10.761801 0.00028447955 0.00042568378 0.00051268665 -8.4931779e-05 -10.761801 0 50659 -10.761801 -10.761801 2.2201175e-07 -8.5310543e-07 1.0821436e-06 4.3699708e-07 -10.761801 0 Loop time of 2.28653 on 1 procs for 384 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7617999988 -10.7618012828 -10.7618012828 Force two-norm initial, final = 0.00856213 2.87704e-08 Force max component initial, final = 0.00609723 5.43351e-09 Final line search alpha, max atom move = 0.5 2.71675e-09 Iterations, force evaluations = 384 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7321 | 1.7321 | 1.7321 | 0.0 | 75.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13649 | 0.13649 | 0.13649 | 0.0 | 5.97 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.03 Other | | 0.417 | | | 18.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50659 -10.761417 -10.761417 0.53974471 -1.8160928 1.8650687 1.5702581 -10.761417 0 50700 -10.761418 -10.761418 0.15404329 0.13870013 0.23949242 0.083937307 -10.761418 0 50800 -10.761418 -10.761418 -0.0053240485 0.012843458 0.039999782 -0.068815385 -10.761418 0 50900 -10.761418 -10.761418 -0.0064862169 -0.0051309451 -0.009598633 -0.0047290725 -10.761418 0 51000 -10.761418 -10.761418 -0.0005262741 0.0018154987 -0.005606084 0.002211763 -10.761418 0 51100 -10.761418 -10.761418 8.693914e-05 0.00034628416 0.00041801537 -0.00050348211 -10.761418 0 51200 -10.761418 -10.761418 -0.00023965061 -0.00024984499 -0.00019890134 -0.0002702055 -10.761418 0 51300 -10.761418 -10.761418 -1.0423455e-05 -8.5418304e-05 -2.5376711e-05 7.9524651e-05 -10.761418 0 51376 -10.761418 -10.761418 7.9184917e-09 5.6423714e-08 2.3299079e-09 -3.4998147e-08 -10.761418 0 Loop time of 4.2461 on 1 procs for 717 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7614168402 -10.7614184693 -10.7614184693 Force two-norm initial, final = 0.00803867 5.58415e-09 Force max component initial, final = 0.00489554 8.55795e-10 Final line search alpha, max atom move = 0.5 4.27897e-10 Iterations, force evaluations = 717 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5657 | 3.5657 | 3.5657 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26262 | 0.26262 | 0.26262 | 0.0 | 6.18 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0014 | 0.0014 | 0.0014 | 0.0 | 0.03 Other | | 0.4161 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51376 -10.760998 -10.760998 0.38775288 -2.0331972 1.8177413 1.3787146 -10.760998 0 51400 -10.761 -10.761 -0.039568974 0.026238317 -0.066788254 -0.078156986 -10.761 0 51500 -10.761 -10.761 -0.013945664 -0.0041576739 -0.0010183156 -0.036661002 -10.761 0 51600 -10.761 -10.761 -0.0015914239 -0.0044751689 0.0017779246 -0.0020770275 -10.761 0 51700 -10.761 -10.761 -0.00043792197 -0.0012446476 -0.00058829791 0.00051917956 -10.761 0 51731 -10.761 -10.761 -6.5397943e-08 -8.007676e-07 -2.9407471e-06 3.5453209e-06 -10.761 0 Loop time of 2.12305 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7609982301 -10.7609998302 -10.7609998302 Force two-norm initial, final = 0.00808466 1.71501e-07 Force max component initial, final = 0.00533695 3.67674e-08 Final line search alpha, max atom move = 0.5 1.83837e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9116 | 1.9116 | 1.9116 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11088 | 0.11088 | 0.11088 | 0.0 | 5.22 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.03 Other | | 0.09975 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51731 -10.760548 -10.760548 0.43267205 -2.2678348 1.7999997 1.7658512 -10.760548 0 51800 -10.76055 -10.76055 0.0091976711 0.005925989 -0.010671683 0.032338708 -10.76055 0 51900 -10.76055 -10.76055 0.0017620012 0.0041510587 -0.00030711012 0.001442055 -10.76055 0 52000 -10.76055 -10.76055 0.00053622447 -0.00099613066 0.0032576045 -0.00065280041 -10.76055 0 52086 -10.76055 -10.76055 -9.1246088e-08 6.3843761e-06 -1.1955671e-06 -5.4625472e-06 -10.76055 0 Loop time of 2.11889 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7605482958 -10.7605503484 -10.7605503484 Force two-norm initial, final = 0.00896892 5.93251e-07 Force max component initial, final = 0.00595293 1.28285e-07 Final line search alpha, max atom move = 0.5 6.41423e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8589 | 1.8589 | 1.8589 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073902 | 0.073902 | 0.073902 | 0.0 | 3.49 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.03 Other | | 0.1853 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52086 -10.760072 -10.760072 0.67459186 -1.7573501 1.8099121 1.9712136 -10.760072 0 52100 -10.760074 -10.760074 -0.36153133 -0.65712579 -0.49465301 0.067184827 -10.760074 0 52200 -10.760074 -10.760074 0.00023801071 -0.0030289493 0.0091119009 -0.0053689195 -10.760074 0 52300 -10.760074 -10.760074 -0.001252787 -0.003473421 0.0047211062 -0.0050060462 -10.760074 0 52400 -10.760074 -10.760074 0.0008786359 -0.00063083876 0.0010060348 0.0022607117 -10.760074 0 52500 -10.760074 -10.760074 -0.0023826343 -0.0046265975 -0.00067373321 -0.0018475721 -10.760074 0 52600 -10.760074 -10.760074 -3.8597326e-05 8.1133714e-06 -6.7469614e-05 -5.6435736e-05 -10.760074 0 52627 -10.760074 -10.760074 0.0001900549 -9.3943571e-05 0.00013205086 0.00053205741 -10.760074 0 Loop time of 3.21746 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7600720496 -10.7600744269 -10.7600744269 Force two-norm initial, final = 0.00849017 1.55487e-06 Force max component initial, final = 0.00517439 1.39662e-06 Final line search alpha, max atom move = 1 1.39662e-06 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8037 | 2.8037 | 2.8037 | 0.0 | 87.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13381 | 0.13381 | 0.13381 | 0.0 | 4.16 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0010543 | 0.0010543 | 0.0010543 | 0.0 | 0.03 Other | | 0.2788 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52627 -10.75957 -10.75957 0.71297124 -1.7266213 1.7854116 2.0801234 -10.75957 0 52700 -10.759573 -10.759573 -0.00748569 0.011266 -0.0087844265 -0.024938643 -10.759573 0 52800 -10.759573 -10.759573 -0.0058784021 0.0048093737 -0.00077919298 -0.021665387 -10.759573 0 52900 -10.759573 -10.759573 0.0064776829 0.0081600042 0.0050869599 0.0061860844 -10.759573 0 53000 -10.759573 -10.759573 0.00074498587 -0.00079466586 0.0047882283 -0.0017586048 -10.759573 0 53100 -10.759573 -10.759573 0.00054076215 0.00029435217 0.00093954845 0.00038838582 -10.759573 0 53200 -10.759573 -10.759573 6.2523606e-05 -0.00011755424 0.00018837557 0.00011674948 -10.759573 0 53300 -10.759573 -10.759573 -1.9009129e-07 -9.158394e-07 4.4020369e-07 -9.4638152e-08 -10.759573 0 53354 -10.759573 -10.759573 -3.322674e-09 -6.6580743e-08 6.0962547e-08 -4.3498256e-09 -10.759573 0 Loop time of 4.28579 on 1 procs for 727 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7595700479 -10.7595726494 -10.7595726494 Force two-norm initial, final = 0.00859867 2.96867e-10 Force max component initial, final = 0.00546039 1.74789e-10 Final line search alpha, max atom move = 0.5 8.73943e-11 Iterations, force evaluations = 727 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8045 | 3.8045 | 3.8045 | 0.0 | 88.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16086 | 0.16086 | 0.16086 | 0.0 | 3.75 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.03 Other | | 0.3188 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53354 -10.759046 -10.759046 0.74626096 -1.6934081 1.7579215 2.1742695 -10.759046 0 53400 -10.759048 -10.759048 -0.016157886 -0.0088314361 -0.032664495 -0.0069777274 -10.759048 0 53500 -10.759048 -10.759048 0.00046361987 0.00026982443 0.0017671229 -0.00064608769 -10.759048 0 53600 -10.759048 -10.759048 -7.4226862e-05 -0.00014892573 -5.6499793e-05 -1.7255063e-05 -10.759048 0 53700 -10.759048 -10.759048 1.1203854e-05 1.5867558e-05 6.219632e-06 1.1524372e-05 -10.759048 0 53709 -10.759048 -10.759048 3.5412461e-09 2.2013044e-08 -2.1770173e-08 1.0380868e-08 -10.759048 0 Loop time of 2.12008 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7590456419 -10.7590484494 -10.7590484494 Force two-norm initial, final = 0.00868273 1.32235e-08 Force max component initial, final = 0.00570766 2.82143e-09 Final line search alpha, max atom move = 0.5 1.41071e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8103 | 1.8103 | 1.8103 | 0.0 | 85.39 Neigh | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.05 Comm | 0.15142 | 0.15142 | 0.15142 | 0.0 | 7.14 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.03 Other | | 0.1565 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 53709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53709 -10.758502 -10.758502 0.77512853 -1.6582004 1.7280128 2.2555732 -10.758502 0 53800 -10.758505 -10.758505 0.0016611148 0.0026428701 3.6380115e-05 0.0023040941 -10.758505 0 53900 -10.758505 -10.758505 0.00055674144 0.00054213374 0.00058607589 0.00054201469 -10.758505 0 53906 -10.758505 -10.758505 -1.9381237e-05 0.00028320228 -1.283391e-05 -0.00032851208 -10.758505 0 Loop time of 1.17901 on 1 procs for 197 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7585021758 -10.7585051651 -10.7585051651 Force two-norm initial, final = 0.00874474 1.55616e-06 Force max component initial, final = 0.00592124 8.62387e-07 Final line search alpha, max atom move = 1 8.62387e-07 Iterations, force evaluations = 197 393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1287 | 1.1287 | 1.1287 | 0.0 | 95.73 Neigh | 0.021439 | 0.021439 | 0.021439 | 0.0 | 1.82 Comm | 0.0071902 | 0.0071902 | 0.0071902 | 0.0 | 0.61 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.03 Other | | 0.02127 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 53906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53906 -10.757943 -10.757943 0.79948557 -1.6208274 1.6957268 2.3235573 -10.757943 0 54000 -10.757946 -10.757946 -0.013475506 -0.031649128 -0.004721238 -0.0040561509 -10.757946 0 54100 -10.757946 -10.757946 -0.0078313991 0.00016093742 -0.015154508 -0.0085006269 -10.757946 0 54200 -10.757946 -10.757946 -0.0011270034 -0.0017083252 0.00053246904 -0.002205154 -10.757946 0 54300 -10.757946 -10.757946 0.00016965576 0.00011939121 0.00027877066 0.00011080539 -10.757946 0 54305 -10.757946 -10.757946 -8.793546e-05 -0.00019513135 -3.478604e-05 -3.3888992e-05 -10.757946 0 Loop time of 2.38075 on 1 procs for 399 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7579428805 -10.757946026 -10.757946026 Force two-norm initial, final = 0.0087819 5.29145e-07 Force max component initial, final = 0.00609987 5.12299e-07 Final line search alpha, max atom move = 1 5.12299e-07 Iterations, force evaluations = 399 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2439 | 2.2439 | 2.2439 | 0.0 | 94.25 Neigh | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.05 Comm | 0.0511 | 0.0511 | 0.0511 | 0.0 | 2.15 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.021204 | 0.021204 | 0.021204 | 0.0 | 0.89 Other | | 0.06329 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 54305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54305 -10.757371 -10.757371 0.61616113 -1.8201547 1.629537 2.0391011 -10.757371 0 54400 -10.757374 -10.757374 -0.0088355704 -0.075188975 -0.048723149 0.097405412 -10.757374 0 54500 -10.757374 -10.757374 0.0058807134 -0.0018068404 0.014194635 0.0052543453 -10.757374 0 54600 -10.757374 -10.757374 0.001159113 -0.00014648002 0.0032380165 0.00038580253 -10.757374 0 54700 -10.757374 -10.757374 0.00017526029 0.00016566808 0.00013830361 0.00022180918 -10.757374 0 54800 -10.757374 -10.757374 4.1126114e-05 0.00025320804 0.00016626787 -0.00029609757 -10.757374 0 54900 -10.757374 -10.757374 -4.5504453e-05 -8.6820799e-05 1.8714376e-05 -6.8406937e-05 -10.757374 0 55000 -10.757374 -10.757374 -9.2092312e-07 -1.2613063e-08 -2.3063939e-06 -4.4376237e-07 -10.757374 0 55011 -10.757374 -10.757374 -1.2147039e-09 -2.6383914e-08 -6.9506266e-09 2.9690429e-08 -10.757374 0 Loop time of 4.17253 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7573709523 -10.7573741416 -10.7573741416 Force two-norm initial, final = 0.00847061 3.22196e-09 Force max component initial, final = 0.00535325 6.69908e-10 Final line search alpha, max atom move = 0.5 3.34954e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7311 | 3.7311 | 3.7311 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1478 | 0.1478 | 0.1478 | 0.0 | 3.54 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0014002 | 0.0014002 | 0.0014002 | 0.0 | 0.03 Other | | 0.292 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55011 -10.756791 -10.756791 0.62880611 -1.7820945 1.5925077 2.0760052 -10.756791 0 55100 -10.756794 -10.756794 -0.00089583795 0.010954955 0.0030337128 -0.016676182 -10.756794 0 55200 -10.756794 -10.756794 0.00045919815 -0.00023650256 0.002121902 -0.00050780501 -10.756794 0 55300 -10.756794 -10.756794 -4.3160958e-06 1.3300651e-05 6.7161036e-06 -3.2965042e-05 -10.756794 0 55343 -10.756794 -10.756794 -2.2778789e-06 -2.6379556e-06 -2.5629153e-06 -1.6327657e-06 -10.756794 0 Loop time of 1.95696 on 1 procs for 332 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7567914265 -10.7567944243 -10.7567944243 Force two-norm initial, final = 0.00843205 1.29135e-08 Force max component initial, final = 0.00545028 6.92605e-09 Final line search alpha, max atom move = 1 6.92605e-09 Iterations, force evaluations = 332 663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7697 | 1.7697 | 1.7697 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048668 | 0.048668 | 0.048668 | 0.0 | 2.49 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.03 Other | | 0.1379 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55343 -10.756205 -10.756205 0.84371603 -1.5051106 1.5872122 2.4490465 -10.756205 0 55400 -10.756208 -10.756208 0.20354088 0.21834603 0.124007 0.26826961 -10.756208 0 55500 -10.756208 -10.756208 0.027400904 0.017499327 0.030826828 0.033876558 -10.756208 0 55600 -10.756208 -10.756208 0.015126917 0.015744488 0.011555278 0.018080983 -10.756208 0 55700 -10.756208 -10.756208 -0.00072644137 -0.00085721199 -0.00061434024 -0.00070777187 -10.756208 0 55723 -10.756208 -10.756208 -0.00022761874 -0.00038394747 -0.00033384159 3.4932845e-05 -10.756208 0 Loop time of 2.24175 on 1 procs for 380 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7562046429 -10.7562080779 -10.7562080779 Force two-norm initial, final = 0.00874791 1.41455e-06 Force max component initial, final = 0.00642979 1.00809e-06 Final line search alpha, max atom move = 1 1.00809e-06 Iterations, force evaluations = 380 759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8138 | 1.8138 | 1.8138 | 0.0 | 80.91 Neigh | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.05 Comm | 0.074853 | 0.074853 | 0.074853 | 0.0 | 3.34 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.03 Other | | 0.3511 | | | 15.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 55723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55723 -10.755614 -10.755614 0.85135471 -1.4627237 1.5469035 2.4698843 -10.755614 0 55800 -10.755618 -10.755618 -0.016460715 -0.0014661928 -0.088720102 0.040804148 -10.755618 0 55900 -10.755618 -10.755618 -0.00028701109 -0.00026277003 -0.00031858161 -0.00027968163 -10.755618 0 55929 -10.755618 -10.755618 0.00036272544 0.00035639855 0.00029640147 0.0004353763 -10.755618 0 Loop time of 1.22542 on 1 procs for 206 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7556140657 -10.7556175436 -10.7556175436 Force two-norm initial, final = 0.00869083 1.72592e-06 Force max component initial, final = 0.00648468 1.14307e-06 Final line search alpha, max atom move = 1 1.14307e-06 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70487 | 0.70487 | 0.70487 | 0.0 | 57.52 Neigh | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.09 Comm | 0.076822 | 0.076822 | 0.076822 | 0.0 | 6.27 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.041192 | 0.041192 | 0.041192 | 0.0 | 3.36 Other | | 0.4014 | | | 32.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 55929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55929 -10.755022 -10.755022 0.85609718 -1.4181934 1.5060362 2.4804488 -10.755022 0 56000 -10.755025 -10.755025 0.031400278 0.035557669 -0.039017924 0.097661087 -10.755025 0 56100 -10.755025 -10.755025 -0.0029938032 -0.0061582286 -0.0016729614 -0.0011502196 -10.755025 0 56200 -10.755025 -10.755025 -0.0015387865 -0.00048142744 -0.0016342979 -0.0025006342 -10.755025 0 56300 -10.755025 -10.755025 6.4881777e-05 -0.00014430549 0.00026499409 7.3956729e-05 -10.755025 0 56400 -10.755025 -10.755025 -9.6780111e-05 -3.3327016e-05 -0.0001590212 -9.7992112e-05 -10.755025 0 56434 -10.755025 -10.755025 1.6589914e-05 4.8515984e-06 3.7938206e-05 6.9799375e-06 -10.755025 0 Loop time of 3.00523 on 1 procs for 505 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7550219017 -10.7550253913 -10.7550253913 Force two-norm initial, final = 0.00861183 1.02728e-07 Force max component initial, final = 0.00651261 9.96103e-08 Final line search alpha, max atom move = 1 9.96103e-08 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5715 | 2.5715 | 2.5715 | 0.0 | 85.57 Neigh | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.04 Comm | 0.13639 | 0.13639 | 0.13639 | 0.0 | 4.54 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.03 Other | | 0.2951 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 56434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56434 -10.754431 -10.754431 0.85637426 -1.3738885 1.4629252 2.4800861 -10.754431 0 56500 -10.754434 -10.754434 -0.030753858 -0.020175803 -0.021835742 -0.050250029 -10.754434 0 56600 -10.754434 -10.754434 0.00019983384 0.00029195184 0.00030628188 1.2678007e-06 -10.754434 0 56648 -10.754434 -10.754434 -0.00030373587 -0.0002146338 -0.0002580343 -0.00043853952 -10.754434 0 Loop time of 1.27193 on 1 procs for 214 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7544305728 -10.7544340495 -10.7544340495 Force two-norm initial, final = 0.00850976 1.57853e-06 Force max component initial, final = 0.00651184 1.15144e-06 Final line search alpha, max atom move = 1 1.15144e-06 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1291 | 1.1291 | 1.1291 | 0.0 | 88.77 Neigh | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.08 Comm | 0.060796 | 0.060796 | 0.060796 | 0.0 | 4.78 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.03 Other | | 0.08052 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3401 ave 3401 max 3401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 56648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56648 -10.753842 -10.753842 0.85332144 -1.3287068 1.4185549 2.4701163 -10.753842 0 56700 -10.753846 -10.753846 0.075702052 0.011004284 0.061610669 0.1544912 -10.753846 0 56800 -10.753846 -10.753846 0.0015361443 0.001340594 -0.001289916 0.004557755 -10.753846 0 56884 -10.753846 -10.753846 -0.00077764701 -0.00059992473 -0.0013242898 -0.00040872649 -10.753846 0 Loop time of 1.39408 on 1 procs for 236 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7538423691 -10.7538458058 -10.7538458058 Force two-norm initial, final = 0.00838657 4.09839e-06 Force max component initial, final = 0.00648586 3.47726e-06 Final line search alpha, max atom move = 1 3.47726e-06 Iterations, force evaluations = 236 469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2608 | 1.2608 | 1.2608 | 0.0 | 90.44 Neigh | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.08 Comm | 0.0085545 | 0.0085545 | 0.0085545 | 0.0 | 0.61 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.03 Other | | 0.1232 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3407 ave 3407 max 3407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56884 -10.753259 -10.753259 0.84694513 -1.2830814 1.3723428 2.451574 -10.753259 0 56900 -10.753262 -10.753262 -0.023754616 0.15468334 -0.10747511 -0.11847208 -10.753262 0 57000 -10.753263 -10.753263 -0.018188138 -0.012966872 -0.0446282 0.0030306595 -10.753263 0 57100 -10.753263 -10.753263 0.00034014694 -0.0034092362 0.0012344788 0.0031951983 -10.753263 0 57200 -10.753263 -10.753263 0.0008375724 0.0009847085 0.00014445873 0.00138355 -10.753263 0 57238 -10.753263 -10.753263 -1.5506512e-06 -2.9343362e-05 4.3678008e-05 -1.89866e-05 -10.753263 0 Loop time of 2.09596 on 1 procs for 354 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.753259431 -10.7532628092 -10.7532628092 Force two-norm initial, final = 0.00824387 1.74326e-07 Force max component initial, final = 0.00643736 1.14691e-07 Final line search alpha, max atom move = 0.5 5.73456e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.839 | 1.839 | 1.839 | 0.0 | 87.74 Neigh | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.05 Comm | 0.073956 | 0.073956 | 0.073956 | 0.0 | 3.53 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.03 Other | | 0.181 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3407 ave 3407 max 3407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57238 -10.752684 -10.752684 0.83881339 -1.2359763 1.3275936 2.4248229 -10.752684 0 57300 -10.752687 -10.752687 0.031666264 -0.03215031 0.11765535 0.0094937515 -10.752687 0 57400 -10.752687 -10.752687 0.031872688 -0.0037774618 0.041742626 0.0576529 -10.752687 0 57500 -10.752687 -10.752687 -0.0057340028 -0.0059730172 -0.0069592776 -0.0042697136 -10.752687 0 57600 -10.752687 -10.752687 -0.0037768053 -0.003944468 -0.0031407849 -0.004245163 -10.752687 0 57700 -10.752687 -10.752687 0.00018939514 0.00028969382 0.00019001879 8.847281e-05 -10.752687 0 57757 -10.752687 -10.752687 1.7054292e-06 2.6130474e-06 1.7632757e-06 7.3996457e-07 -10.752687 0 Loop time of 3.1123 on 1 procs for 519 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7526837792 -10.7526870721 -10.7526870721 Force two-norm initial, final = 0.00808465 1.0449e-08 Force max component initial, final = 0.0063673 6.86194e-09 Final line search alpha, max atom move = 1 6.86194e-09 Iterations, force evaluations = 519 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4423 | 2.4423 | 2.4423 | 0.0 | 78.47 Neigh | 0.021521 | 0.021521 | 0.021521 | 0.0 | 0.69 Comm | 0.15382 | 0.15382 | 0.15382 | 0.0 | 4.94 Output | 0.02056 | 0.02056 | 0.02056 | 0.0 | 0.66 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.03 Other | | 0.4731 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57757 -10.752117 -10.752117 0.82708618 -1.1890026 1.2805983 2.3896629 -10.752117 0 57800 -10.75212 -10.75212 -0.0068653601 -0.048198184 -0.010417298 0.038019401 -10.75212 0 57900 -10.75212 -10.75212 -0.003798589 -0.01059435 -0.0044573364 0.0036559196 -10.75212 0 58000 -10.75212 -10.75212 0.002113459 0.0032843832 3.194304e-05 0.0030240508 -10.75212 0 58100 -10.75212 -10.75212 0.0012159451 0.0020832641 -0.0012401947 0.0028047659 -10.75212 0 58192 -10.75212 -10.75212 -8.5836369e-07 5.4736463e-05 -4.8025502e-05 -9.2860524e-06 -10.75212 0 Loop time of 2.58775 on 1 procs for 435 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.752117284 -10.7521204748 -10.7521204748 Force two-norm initial, final = 0.00790582 2.59222e-07 Force max component initial, final = 0.00627516 1.43744e-07 Final line search alpha, max atom move = 0.5 7.18718e-08 Iterations, force evaluations = 435 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3225 | 2.3225 | 2.3225 | 0.0 | 89.75 Neigh | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.04 Comm | 0.036215 | 0.036215 | 0.036215 | 0.0 | 1.40 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.03 Other | | 0.227 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 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 : 58192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58192 -10.751562 -10.751562 0.81269818 -1.1416852 1.2328605 2.3469192 -10.751562 0 58200 -10.751564 -10.751564 0.045897169 0.48686317 -0.085720011 -0.26345165 -10.751564 0 58300 -10.751565 -10.751565 -0.00059597402 -0.001818496 -0.000294271 0.00032484495 -10.751565 0 58400 -10.751565 -10.751565 -2.0304267e-05 8.8633556e-05 -0.00039988031 0.00025033395 -10.751565 0 58454 -10.751565 -10.751565 8.9705676e-06 1.8190457e-05 -1.2115371e-05 2.0836616e-05 -10.751565 0 Loop time of 1.56016 on 1 procs for 262 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7515616974 -10.7515647691 -10.7515647691 Force two-norm initial, final = 0.00771003 8.98967e-08 Force max component initial, final = 0.00616309 5.47172e-08 Final line search alpha, max atom move = 1 5.47172e-08 Iterations, force evaluations = 262 523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2062 | 1.2062 | 1.2062 | 0.0 | 77.32 Neigh | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.07 Comm | 0.091198 | 0.091198 | 0.091198 | 0.0 | 5.85 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.03 Other | | 0.261 | | | 16.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 58454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58454 -10.751019 -10.751019 0.79583191 -1.0942094 1.1845693 2.2971358 -10.751019 0 58500 -10.751021 -10.751021 0.0080502571 0.0044986105 0.018153903 0.001498258 -10.751021 0 58600 -10.751022 -10.751022 0.014990629 -0.0013236009 0.016117257 0.03017823 -10.751022 0 58700 -10.751022 -10.751022 0.00044032936 0.00068506879 0.00044938886 0.00018653043 -10.751022 0 58784 -10.751022 -10.751022 0.00043973565 0.0004298367 0.0001886435 0.00070072677 -10.751022 0 Loop time of 1.96092 on 1 procs for 330 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7510186468 -10.7510215836 -10.7510215836 Force two-norm initial, final = 0.00749863 2.2253e-06 Force max component initial, final = 0.00603253 1.84017e-06 Final line search alpha, max atom move = 1 1.84017e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7565 | 1.7565 | 1.7565 | 0.0 | 89.58 Neigh | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.05 Comm | 0.011949 | 0.011949 | 0.011949 | 0.0 | 0.61 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.03 Other | | 0.1907 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 58784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58784 -10.75049 -10.75049 0.77705953 -1.0461135 1.1358988 2.2413933 -10.75049 0 58800 -10.750492 -10.750492 0.082587706 0.13092125 0.062951808 0.053890062 -10.750492 0 58900 -10.750492 -10.750492 -0.0031998093 -0.011655236 -0.01080168 0.012857488 -10.750492 0 59000 -10.750492 -10.750492 0.00064434927 0.00077029764 0.00030625565 0.00085649451 -10.750492 0 59072 -10.750492 -10.750492 0.0001062952 0.00010028534 -5.3720531e-05 0.00027232078 -10.750492 0 Loop time of 1.74439 on 1 procs for 288 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7504896378 -10.7504924281 -10.7504924281 Force two-norm initial, final = 0.00727349 9.28643e-07 Force max component initial, final = 0.00588631 7.15158e-07 Final line search alpha, max atom move = 1 7.15158e-07 Iterations, force evaluations = 288 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.627 | 1.627 | 1.627 | 0.0 | 93.27 Neigh | 0.021565 | 0.021565 | 0.021565 | 0.0 | 1.24 Comm | 0.010378 | 0.010378 | 0.010378 | 0.0 | 0.59 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.03 Other | | 0.0848 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 59072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59072 -10.749976 -10.749976 0.75534861 -0.99864339 1.086317 2.1783722 -10.749976 0 59100 -10.749979 -10.749979 -0.032433265 -0.060671436 0.0087000008 -0.04532836 -10.749979 0 59200 -10.749979 -10.749979 -0.036921569 -0.0098598779 -0.069689575 -0.031215256 -10.749979 0 59300 -10.749979 -10.749979 -0.0083424581 -0.016382523 0.005225381 -0.013870232 -10.749979 0 59400 -10.749979 -10.749979 -0.00073279065 -0.0010790492 -0.0012532705 0.00013394769 -10.749979 0 59500 -10.749979 -10.749979 -0.0002993227 -0.0014470883 -3.7894389e-05 0.00058701455 -10.749979 0 59507 -10.749979 -10.749979 9.8078872e-05 0.00028622387 0.00015304238 -0.00014502964 -10.749979 0 Loop time of 2.61836 on 1 procs for 435 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7499760673 -10.7499786995 -10.7499786995 Force two-norm initial, final = 0.00703234 9.86934e-07 Force max component initial, final = 0.00572096 7.51732e-07 Final line search alpha, max atom move = 1 7.51732e-07 Iterations, force evaluations = 435 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1454 | 2.1454 | 2.1454 | 0.0 | 81.94 Neigh | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.04 Comm | 0.072774 | 0.072774 | 0.072774 | 0.0 | 2.78 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.03 Other | | 0.3981 | | | 15.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 59507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59507 -10.749479 -10.749479 0.73194149 -0.9506019 1.0367958 2.1096306 -10.749479 0 59600 -10.749482 -10.749482 0.00090804407 0.00090755023 0.00088187101 0.00093471097 -10.749482 0 59700 -10.749482 -10.749482 -0.00028408261 -0.0003901294 0.00038319076 -0.00084530918 -10.749482 0 59800 -10.749482 -10.749482 -0.00020015418 -0.0001939441 -0.00045385629 4.7337847e-05 -10.749482 0 59877 -10.749482 -10.749482 -4.6668093e-05 -3.4813284e-05 -6.8463401e-05 -3.6727594e-05 -10.749482 0 Loop time of 2.1931 on 1 procs for 370 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7494792199 -10.749481687 -10.749481687 Force two-norm initial, final = 0.00677824 2.89818e-07 Force max component initial, final = 0.00554057 1.7981e-07 Final line search alpha, max atom move = 0.5 8.99048e-08 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8819 | 1.8819 | 1.8819 | 0.0 | 85.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090564 | 0.090564 | 0.090564 | 0.0 | 4.13 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.03 Other | | 0.2198 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59877 -10.749 -10.749 0.70651947 -0.90305586 0.9865219 2.0360924 -10.749 0 59900 -10.749002 -10.749002 -0.061299269 -0.055204219 -0.024521656 -0.10417193 -10.749002 0 60000 -10.749003 -10.749003 -0.0010885824 -0.0014027249 -0.00092094433 -0.00094207793 -10.749003 0 60095 -10.749003 -10.749003 0.00013370385 0.00012308845 0.00030024761 -2.2224517e-05 -10.749003 0 Loop time of 1.29902 on 1 procs for 218 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7490002814 -10.7490025777 -10.7490025777 Force two-norm initial, final = 0.00651328 1.53018e-06 Force max component initial, final = 0.00534758 7.88579e-07 Final line search alpha, max atom move = 1 7.88579e-07 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1487 | 1.1487 | 1.1487 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02824 | 0.02824 | 0.02824 | 0.0 | 2.17 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.03 Other | | 0.1216 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60095 -10.74854 -10.74854 0.67967717 -0.85505108 0.93656423 1.9575184 -10.74854 0 60100 -10.748542 -10.748542 -0.12879113 -0.15961001 0.29617123 -0.52293461 -10.748542 0 60200 -10.748542 -10.748542 0.039545712 -0.032566694 0.057028707 0.094175123 -10.748542 0 60300 -10.748542 -10.748542 0.001392324 -0.0016154711 -0.00039195251 0.0061843956 -10.748542 0 60400 -10.748542 -10.748542 -0.0012779253 -0.0012839969 -0.0086870825 0.0061373036 -10.748542 0 60500 -10.748542 -10.748542 -6.5289982e-05 0.0001391097 -9.7426383e-05 -0.00023755326 -10.748542 0 60600 -10.748542 -10.748542 -2.3052474e-06 -2.869409e-06 -1.7379276e-06 -2.3084056e-06 -10.748542 0 60700 -10.748542 -10.748542 -1.7080268e-07 -2.6078322e-07 -1.6657038e-07 -8.5054432e-08 -10.748542 0 60800 -10.748542 -10.748542 7.1926491e-10 1.1906223e-10 9.1150784e-10 1.1272247e-09 -10.748542 0 60859 -10.748542 -10.748542 7.4193895e-10 1.3674098e-09 7.0301175e-10 1.5539526e-10 -10.748542 0 Loop time of 4.5554 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 = -10.7485403443 -10.7485424621 -10.7485424621 Force two-norm initial, final = 0.00623699 4.08116e-12 Force max component initial, final = 0.00514134 3.59159e-12 Final line search alpha, max atom move = 1 3.59159e-12 Iterations, force evaluations = 764 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1491 | 4.1491 | 4.1491 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088747 | 0.088747 | 0.088747 | 0.0 | 1.95 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0014853 | 0.0014853 | 0.0014853 | 0.0 | 0.03 Other | | 0.3158 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 60859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60859 -10.7481 -10.7481 0.65091964 -0.80740045 0.88573745 1.8744219 -10.7481 0 60900 -10.748102 -10.748102 0.14053361 0.28467453 0.1279118 0.0090144861 -10.748102 0 61000 -10.748102 -10.748102 -0.014204136 -0.012367602 -0.045280584 0.015035778 -10.748102 0 61100 -10.748102 -10.748102 0.0033945145 0.0025083396 0.0090935865 -0.0014183827 -10.748102 0 61163 -10.748102 -10.748102 0.00030922547 0.0001292673 -2.7792157e-05 0.00082620127 -10.748102 0 Loop time of 1.81044 on 1 procs for 304 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.748100396 -10.7481023395 -10.7481023395 Force two-norm initial, final = 0.00595028 2.75664e-06 Force max component initial, final = 0.00492321 2.17002e-06 Final line search alpha, max atom move = 1 2.17002e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5574 | 1.5574 | 1.5574 | 0.0 | 86.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07217 | 0.07217 | 0.07217 | 0.0 | 3.99 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.03 Other | | 0.1802 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 61163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61163 -10.747681 -10.747681 0.62112038 -0.7595824 0.83501226 1.7879313 -10.747681 0 61200 -10.747683 -10.747683 0.032336598 0.030114679 0.045887278 0.021007838 -10.747683 0 61300 -10.747683 -10.747683 0.0029473508 0.0053906871 0.0041274684 -0.00067610305 -10.747683 0 61400 -10.747683 -10.747683 -0.000438854 -0.002394879 0.0056001272 -0.0045218102 -10.747683 0 61483 -10.747683 -10.747683 0.00020424368 -1.3693824e-05 5.1398128e-05 0.00057502674 -10.747683 0 Loop time of 1.89171 on 1 procs for 320 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7476813557 -10.7476831233 -10.7476831233 Force two-norm initial, final = 0.00565589 1.56897e-06 Force max component initial, final = 0.00469615 1.51035e-06 Final line search alpha, max atom move = 1 1.51035e-06 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7141 | 1.7141 | 1.7141 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044234 | 0.044234 | 0.044234 | 0.0 | 2.34 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.03 Other | | 0.1327 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 61483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61483 -10.747284 -10.747284 0.58954163 -0.71214249 0.78426234 1.696505 -10.747284 0 61500 -10.747285 -10.747285 0.01576872 0.25972925 0.045343115 -0.2577662 -10.747285 0 61600 -10.747286 -10.747286 -0.017580295 -0.0092292105 -0.025385845 -0.01812583 -10.747286 0 61700 -10.747286 -10.747286 0.0036057564 0.0041616215 0.0034168295 0.0032388184 -10.747286 0 61800 -10.747286 -10.747286 -0.0012674314 -0.0018767654 -0.0013135249 -0.00061200378 -10.747286 0 61900 -10.747286 -10.747286 -2.5322642e-05 0.00093157307 -0.0011791541 0.00017161309 -10.747286 0 62000 -10.747286 -10.747286 3.8197375e-07 5.6064423e-06 -5.5515056e-06 1.0909845e-06 -10.747286 0 62082 -10.747286 -10.747286 -3.9844089e-09 5.3502616e-09 -1.4814427e-08 -2.4890608e-09 -10.747286 0 Loop time of 3.58108 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.747284055 -10.747285646 -10.747285646 Force two-norm initial, final = 0.00535059 5.63241e-11 Force max component initial, final = 0.00445611 3.89127e-11 Final line search alpha, max atom move = 0.5 1.94563e-11 Iterations, force evaluations = 599 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1457 | 3.1457 | 3.1457 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15256 | 0.15256 | 0.15256 | 0.0 | 4.26 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.03 Other | | 0.2815 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3398 ave 3398 max 3398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 62082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62082 -10.746909 -10.746909 0.55661765 -0.66467601 0.73329286 1.6012361 -10.746909 0 62100 -10.746911 -10.746911 0.007083836 0.0084149986 0.01275608 8.0429522e-05 -10.746911 0 62200 -10.746911 -10.746911 -0.027841189 -0.012229552 -0.016549275 -0.05474474 -10.746911 0 62300 -10.746911 -10.746911 -9.5986703e-05 0.0053246881 0.0057599407 -0.011372589 -10.746911 0 62400 -10.746911 -10.746911 0.0082090558 0.012649733 0.010548567 0.0014288673 -10.746911 0 62488 -10.746911 -10.746911 0.0005137434 0.0012814273 0.00055972236 -0.00029991951 -10.746911 0 Loop time of 2.40732 on 1 procs for 406 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7469092449 -10.746910664 -10.746910664 Force two-norm initial, final = 0.00503646 4.91308e-06 Force max component initial, final = 0.00420596 3.36603e-06 Final line search alpha, max atom move = 1 3.36603e-06 Iterations, force evaluations = 406 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1353 | 2.1353 | 2.1353 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071572 | 0.071572 | 0.071572 | 0.0 | 2.97 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.03 Other | | 0.1995 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 62488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62488 -10.746558 -10.746558 0.52327389 -0.61608282 0.68287372 1.5030308 -10.746558 0 62500 -10.746559 -10.746559 -0.18030436 0.35583713 -0.60919215 -0.28755805 -10.746559 0 62600 -10.746559 -10.746559 0.017045561 -0.01341232 0.046121949 0.018427053 -10.746559 0 62700 -10.746559 -10.746559 0.0048498975 0.00034147337 0.0049782468 0.0092299724 -10.746559 0 62800 -10.746559 -10.746559 0.0023209398 0.0036970821 0.0008564023 0.0024093348 -10.746559 0 62900 -10.746559 -10.746559 0.00025924906 0.00023762862 -0.00053334433 0.0010734629 -10.746559 0 62913 -10.746559 -10.746559 3.1393795e-05 6.415313e-06 0.00017202419 -8.425812e-05 -10.746559 0 Loop time of 2.50728 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 = -10.7465576099 -10.7465588631 -10.7465588631 Force two-norm initial, final = 0.00471526 6.63835e-07 Force max component initial, final = 0.00394808 4.5187e-07 Final line search alpha, max atom move = 1 4.5187e-07 Iterations, force evaluations = 425 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2941 | 2.2941 | 2.2941 | 0.0 | 91.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047985 | 0.047985 | 0.047985 | 0.0 | 1.91 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.03 Other | | 0.1642 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62913 -10.74623 -10.74623 0.48789786 -0.57019201 0.63146781 1.4024178 -10.74623 0 63000 -10.746231 -10.746231 -0.0010468348 -0.0033321302 0.004482759 -0.0042911333 -10.746231 0 63100 -10.746231 -10.746231 -0.0011686565 -0.00070627292 -0.001113693 -0.0016860037 -10.746231 0 63200 -10.746231 -10.746231 -0.0015705009 -0.00026163716 -0.0021488801 -0.0023009855 -10.746231 0 63288 -10.746231 -10.746231 -2.2531203e-06 2.2674306e-05 -7.5899273e-06 -2.1843739e-05 -10.746231 0 Loop time of 2.21625 on 1 procs for 375 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7462297692 -10.7462308614 -10.7462308614 Force two-norm initial, final = 0.00438986 4.78123e-07 Force max component initial, final = 0.00368387 1.02887e-07 Final line search alpha, max atom move = 0.5 5.14433e-08 Iterations, force evaluations = 375 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8637 | 1.8637 | 1.8637 | 0.0 | 84.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11135 | 0.11135 | 0.11135 | 0.0 | 5.02 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.021127 | 0.021127 | 0.021127 | 0.0 | 0.95 Other | | 0.2199 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 63288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63288 -10.745926 -10.745926 0.45203587 -0.52316416 0.58025561 1.2990162 -10.745926 0 63300 -10.745927 -10.745927 -0.0079864227 0.061822808 -0.085298321 -0.00048375573 -10.745927 0 63400 -10.745927 -10.745927 -0.0013944788 -0.00020992322 -0.0041580332 0.00018451994 -10.745927 0 63500 -10.745927 -10.745927 7.5857319e-05 0.00012306817 0.00011756352 -1.305974e-05 -10.745927 0 63555 -10.745927 -10.745927 7.5747568e-05 7.9419248e-05 1.5261751e-05 0.0001325617 -10.745927 0 Loop time of 1.58342 on 1 procs for 267 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7459262751 -10.7459272146 -10.7459272146 Force two-norm initial, final = 0.00405731 4.08567e-07 Force max component initial, final = 0.00341231 3.48217e-07 Final line search alpha, max atom move = 1 3.48217e-07 Iterations, force evaluations = 267 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4137 | 1.4137 | 1.4137 | 0.0 | 89.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095763 | 0.0095763 | 0.0095763 | 0.0 | 0.60 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.03 Other | | 0.1596 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 63555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63555 -10.745648 -10.745648 0.41544346 -0.47624843 0.52924555 1.1933332 -10.745648 0 63600 -10.745648 -10.745648 0.011030822 -0.064543647 0.073660336 0.023975778 -10.745648 0 63700 -10.745648 -10.745648 0.0026920685 0.0057051555 0.00022414755 0.0021469026 -10.745648 0 63800 -10.745648 -10.745648 0.0034919112 0.0030364268 0.0052321377 0.002207169 -10.745648 0 63900 -10.745648 -10.745648 0.005164389 0.0063300298 0.00735151 0.0018116273 -10.745648 0 64000 -10.745648 -10.745648 -0.00028884159 -0.00023776362 -0.00013277571 -0.00049598543 -10.745648 0 64100 -10.745648 -10.745648 -8.3702407e-06 -2.6150305e-05 9.1343909e-06 -8.0948082e-06 -10.745648 0 64200 -10.745648 -10.745648 3.1189328e-07 3.3164615e-07 3.84685e-07 2.1934868e-07 -10.745648 0 64251 -10.745648 -10.745648 -8.3773649e-07 -7.7396414e-07 -9.5121584e-07 -7.8802949e-07 -10.745648 0 Loop time of 4.12924 on 1 procs for 696 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7456476245 -10.7456484194 -10.7456484194 Force two-norm initial, final = 0.00371984 3.83171e-09 Force max component initial, final = 0.00313475 2.49876e-09 Final line search alpha, max atom move = 1 2.49876e-09 Iterations, force evaluations = 696 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5045 | 3.5045 | 3.5045 | 0.0 | 84.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06178 | 0.06178 | 0.06178 | 0.0 | 1.50 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.01 Modify | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.03 Other | | 0.5612 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 64251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64251 -10.745394 -10.745394 0.37794626 -0.42962309 0.47821254 1.0852493 -10.745394 0 64300 -10.745395 -10.745395 0.04365684 0.047705781 0.05771885 0.02554589 -10.745395 0 64400 -10.745395 -10.745395 -0.0036142289 0.0084424742 0.0061197172 -0.025404878 -10.745395 0 64500 -10.745395 -10.745395 -0.0057281495 -0.0071986372 -0.0091121282 -0.00087368302 -10.745395 0 64600 -10.745395 -10.745395 0.0015803299 0.00021831848 0.00048720053 0.0040354707 -10.745395 0 64700 -10.745395 -10.745395 -2.6705559e-05 5.243158e-06 3.5088961e-08 -8.5394923e-05 -10.745395 0 64701 -10.745395 -10.745395 -2.6705559e-05 5.243158e-06 3.5088961e-08 -8.5394923e-05 -10.745395 0 Loop time of 2.66113 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7453942564 -10.7453949171 -10.7453949171 Force two-norm initial, final = 0.00337713 2.69803e-07 Force max component initial, final = 0.00285087 2.24325e-07 Final line search alpha, max atom move = 0.5 1.12163e-07 Iterations, force evaluations = 450 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3175 | 2.3175 | 2.3175 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073338 | 0.073338 | 0.073338 | 0.0 | 2.76 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.03 Other | | 0.2692 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 64701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64701 -10.745167 -10.745167 0.3398356 -0.38306019 0.42722299 0.975344 -10.745167 0 64800 -10.745167 -10.745167 -0.00092235051 -0.0036572179 -0.0018069326 0.002697099 -10.745167 0 64900 -10.745167 -10.745167 -0.0049047279 -0.0019506426 -0.0094862771 -0.0032772641 -10.745167 0 64949 -10.745167 -10.745167 0.00044740692 0.00021112344 0.00044327541 0.00068782192 -10.745167 0 Loop time of 1.46943 on 1 procs for 248 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7451665592 -10.7451670969 -10.7451670969 Force two-norm initial, final = 0.00303035 2.22931e-06 Force max component initial, final = 0.00256219 1.80688e-06 Final line search alpha, max atom move = 1 1.80688e-06 Iterations, force evaluations = 248 495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3102 | 1.3102 | 1.3102 | 0.0 | 89.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070194 | 0.070194 | 0.070194 | 0.0 | 4.78 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.03 Other | | 0.08853 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 64949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64949 -10.744965 -10.744965 0.30164228 -0.33643762 0.37670789 0.86465657 -10.744965 0 65000 -10.744965 -10.744965 -0.010460249 -0.019216961 -0.010836725 -0.0013270613 -10.744965 0 65100 -10.744965 -10.744965 0.0020903529 0.00052067665 0.00046849816 0.0052818839 -10.744965 0 65200 -10.744965 -10.744965 0.00090789532 0.0050247852 0.0074638596 -0.0097649589 -10.744965 0 65300 -10.744965 -10.744965 -0.00017333468 -0.00016400849 -0.00033237608 -2.3619469e-05 -10.744965 0 65310 -10.744965 -10.744965 8.3956806e-06 1.0414927e-05 8.6513158e-06 6.120799e-06 -10.744965 0 Loop time of 2.14827 on 1 procs for 361 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7449648726 -10.7449652983 -10.7449652983 Force two-norm initial, final = 0.00268216 2.31498e-07 Force max component initial, final = 0.00227145 4.37927e-08 Final line search alpha, max atom move = 0.5 2.18964e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9196 | 1.9196 | 1.9196 | 0.0 | 89.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033399 | 0.033399 | 0.033399 | 0.0 | 1.55 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.03 Other | | 0.1944 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 65310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65310 -10.744789 -10.744789 0.26203383 -0.29035472 0.32535434 0.75110186 -10.744789 0 65400 -10.74479 -10.74479 -0.014719972 -0.0149614 -0.018950017 -0.0102485 -10.74479 0 65500 -10.74479 -10.74479 -0.0063862982 -0.0057906756 -0.0091502952 -0.0042179238 -10.74479 0 65600 -10.74479 -10.74479 -0.0070711862 -0.0044902871 -0.012746239 -0.0039770323 -10.74479 0 65700 -10.74479 -10.74479 -0.00123502 -0.0012440541 -0.0031997791 0.00073877336 -10.74479 0 65753 -10.74479 -10.74479 5.29915e-05 -0.0001002639 0.0001064653 0.0001527731 -10.74479 0 Loop time of 2.64801 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.744789488 -10.7447898146 -10.7447898146 Force two-norm initial, final = 0.00232718 6.2795e-07 Force max component initial, final = 0.00197316 4.01338e-07 Final line search alpha, max atom move = 1 4.01338e-07 Iterations, force evaluations = 443 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2885 | 2.2885 | 2.2885 | 0.0 | 86.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11821 | 0.11821 | 0.11821 | 0.0 | 4.46 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.03 Other | | 0.2402 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 65753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65753 -10.744641 -10.744641 0.22248409 -0.2443049 0.2745766 0.63718057 -10.744641 0 65800 -10.744641 -10.744641 -0.02453185 -0.035603844 0.0020905097 -0.040082216 -10.744641 0 65900 -10.744641 -10.744641 0.014539376 0.0082242661 0.023159334 0.012234527 -10.744641 0 66000 -10.744641 -10.744641 -0.005026534 -0.013213902 -0.0019950979 0.00012939736 -10.744641 0 66100 -10.744641 -10.744641 -0.00041947119 0.0030028232 0.0011427447 -0.0054039816 -10.744641 0 66200 -10.744641 -10.744641 -0.00056511824 -0.0001103367 -0.0014012746 -0.00018374344 -10.744641 0 66300 -10.744641 -10.744641 -3.7034988e-07 4.4299673e-06 -2.3627407e-06 -3.1782762e-06 -10.744641 0 66400 -10.744641 -10.744641 -6.9349817e-09 1.4603093e-08 -5.2980637e-08 1.7572599e-08 -10.744641 0 66500 -10.744641 -10.744641 4.4970276e-08 -3.5731656e-10 9.4424817e-08 4.0843326e-08 -10.744641 0 66555 -10.744641 -10.744641 -5.2392348e-10 2.0517233e-09 -1.2545319e-09 -2.3689618e-09 -10.744641 0 Loop time of 4.77584 on 1 procs for 802 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7446406531 -10.7446408943 -10.7446408943 Force two-norm initial, final = 0.00197203 1.11304e-11 Force max component initial, final = 0.0016739 6.22337e-12 Final line search alpha, max atom move = 1 6.22337e-12 Iterations, force evaluations = 802 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1246 | 4.1246 | 4.1246 | 0.0 | 86.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16771 | 0.16771 | 0.16771 | 0.0 | 3.51 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.001559 | 0.001559 | 0.001559 | 0.0 | 0.03 Other | | 0.4817 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3403 ave 3403 max 3403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66555 -10.74452 -10.74452 0.28208832 -0.069979566 0.22363667 0.69260786 -10.74452 0 66600 -10.74452 -10.74452 -0.0019128786 -0.014284249 -0.022767741 0.031313353 -10.74452 0 66700 -10.74452 -10.74452 0.0012064157 0.0011307195 0.0013353837 0.0011531439 -10.74452 0 66800 -10.74452 -10.74452 -0.00027088719 -0.00067711339 -6.6264094e-05 -6.9284077e-05 -10.74452 0 66837 -10.74452 -10.74452 -0.00063166999 -0.00073359679 -0.00018580867 -0.00097560451 -10.74452 0 Loop time of 1.67239 on 1 procs for 282 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7445198697 -10.7445200844 -10.7445200844 Force two-norm initial, final = 0.00195256 3.2936e-06 Force max component initial, final = 0.00181953 2.56298e-06 Final line search alpha, max atom move = 1 2.56298e-06 Iterations, force evaluations = 282 563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3576 | 1.3576 | 1.3576 | 0.0 | 81.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087656 | 0.087656 | 0.087656 | 0.0 | 5.24 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.03 Other | | 0.2265 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3409 ave 3409 max 3409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66837 -10.744426 -10.744426 0.13963574 -0.15485446 0.17262349 0.4011382 -10.744426 0 66900 -10.744426 -10.744426 -0.004832274 -0.0085047552 0.0098803455 -0.015872412 -10.744426 0 67000 -10.744426 -10.744426 0.010214935 0.0084600161 0.016221604 0.0059631854 -10.744426 0 67100 -10.744426 -10.744426 -0.00011543469 -0.0069960746 0.00592913 0.00072064058 -10.744426 0 67200 -10.744426 -10.744426 0.0002556703 0.0045772047 0.0029243428 -0.0067345366 -10.744426 0 67220 -10.744426 -10.744426 -0.00049839549 -0.00072821192 -0.001121255 0.0003542805 -10.744426 0 Loop time of 2.28327 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 = -10.7444261124 -10.7444262226 -10.7444262226 Force two-norm initial, final = 0.00124597 4.46428e-06 Force max component initial, final = 0.00105383 2.94566e-06 Final line search alpha, max atom move = 1 2.94566e-06 Iterations, force evaluations = 383 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9828 | 1.9828 | 1.9828 | 0.0 | 86.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070645 | 0.070645 | 0.070645 | 0.0 | 3.09 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.03 Other | | 0.229 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3409 ave 3409 max 3409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67220 -10.74436 -10.74436 -0.0027124919 -0.23957379 0.12096424 0.11047208 -10.74436 0 67300 -10.74436 -10.74436 -0.017518024 -0.017296411 -0.014362806 -0.020894857 -10.74436 0 67400 -10.74436 -10.74436 -0.0066510888 -0.0024160665 -0.0048439444 -0.012693255 -10.74436 0 67500 -10.74436 -10.74436 -0.0072575831 -0.002695219 -0.0038312476 -0.015246283 -10.74436 0 67600 -10.74436 -10.74436 0.0052209552 0.01685561 -0.0029194767 0.001726732 -10.74436 0 67700 -10.74436 -10.74436 -0.00037356382 -8.1586e-05 -0.00061430293 -0.00042480253 -10.74436 0 67800 -10.74436 -10.74436 3.4873014e-05 -0.00023444009 -0.0001618026 0.00050086172 -10.74436 0 67876 -10.74436 -10.74436 -6.176779e-07 -8.2981939e-07 -3.3049307e-06 2.2817164e-06 -10.74436 0 Loop time of 3.8809 on 1 procs for 656 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7443597186 -10.7443597973 -10.7443597973 Force two-norm initial, final = 0.00079165 1.25911e-08 Force max component initial, final = 0.000629387 8.68239e-09 Final line search alpha, max atom move = 1 8.68239e-09 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1827 | 3.1827 | 3.1827 | 0.0 | 82.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17823 | 0.17823 | 0.17823 | 0.0 | 4.59 Output | 0.020551 | 0.020551 | 0.020551 | 0.0 | 0.53 Modify | 0.0013425 | 0.0013425 | 0.0013425 | 0.0 | 0.03 Other | | 0.4981 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67876 -10.744321 -10.744321 0.057297373 -0.064441254 0.071387282 0.16494609 -10.744321 0 67900 -10.744321 -10.744321 0.00017300372 -1.9051625e-06 -2.7033495e-05 0.00054794983 -10.744321 0 68000 -10.744321 -10.744321 0.0014933981 0.00077020728 0.00077202619 0.0029379609 -10.744321 0 68100 -10.744321 -10.744321 0.0019563618 0.00073704571 0.0014158937 0.003716146 -10.744321 0 68200 -10.744321 -10.744321 0.001223934 0.00050068369 0.00099509688 0.0021760215 -10.744321 0 68300 -10.744321 -10.744321 0.00017092863 7.6647384e-05 9.3417882e-05 0.00034272064 -10.744321 0 68400 -10.744321 -10.744321 0.00049650535 0.00091514506 0.0010119044 -0.00043753338 -10.744321 0 68500 -10.744321 -10.744321 -2.7147902e-05 -1.0585517e-05 -6.9717637e-06 -6.3886425e-05 -10.744321 0 68513 -10.744321 -10.744321 1.124067e-05 1.5427675e-07 -2.6173704e-06 3.6185105e-05 -10.744321 0 Loop time of 3.74039 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7443214348 -10.7443214729 -10.7443214729 Force two-norm initial, final = 0.000525295 9.75159e-08 Force max component initial, final = 0.000433332 9.50622e-08 Final line search alpha, max atom move = 1 9.50622e-08 Iterations, force evaluations = 637 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2576 | 3.2576 | 3.2576 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11617 | 0.11617 | 0.11617 | 0.0 | 3.11 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.02158 | 0.02158 | 0.02158 | 0.0 | 0.58 Other | | 0.3448 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68513 -10.74431 -10.74431 0.016655931 -0.018681121 0.020712925 0.047935988 -10.74431 0 68600 -10.74431 -10.74431 0.0052463097 -0.00073047187 0.011845742 0.0046236594 -10.74431 0 68700 -10.74431 -10.74431 0.0017284267 0.00039721455 0.0032668447 0.0015212209 -10.74431 0 68800 -10.74431 -10.74431 0.00013839192 6.510302e-05 0.00021892741 0.00013114533 -10.74431 0 68835 -10.74431 -10.74431 -0.00010924618 -0.00032742884 0.00011109915 -0.00011140884 -10.74431 0 Loop time of 1.90979 on 1 procs for 322 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.744310327 -10.7443103515 -10.7443103515 Force two-norm initial, final = 0.000191795 9.73701e-07 Force max component initial, final = 0.000125933 8.60194e-07 Final line search alpha, max atom move = 1 8.60194e-07 Iterations, force evaluations = 322 643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.626 | 1.626 | 1.626 | 0.0 | 85.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052395 | 0.052395 | 0.052395 | 0.0 | 2.74 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.03 Other | | 0.2307 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68835 -10.744326 -10.744326 -0.024126193 0.026717303 -0.029817657 -0.069278226 -10.744326 0 68900 -10.744326 -10.744326 0.0043221135 0.0050758633 0.0066812088 0.0012092684 -10.744326 0 69000 -10.744326 -10.744326 0.00098662119 0.0015450541 0.00093893289 0.00047587658 -10.744326 0 69100 -10.744326 -10.744326 1.4979002e-05 1.8746556e-05 1.3429012e-05 1.2761437e-05 -10.744326 0 69190 -10.744326 -10.744326 2.8724403e-10 2.2711078e-09 -1.1692157e-09 -2.4015999e-10 -10.744326 0 Loop time of 2.09736 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7443264225 -10.7443264483 -10.7443264483 Force two-norm initial, final = 0.000246181 1.2881e-10 Force max component initial, final = 0.000182002 2.76296e-11 Final line search alpha, max atom move = 0.5 1.38148e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8533 | 1.8533 | 1.8533 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033178 | 0.033178 | 0.033178 | 0.0 | 1.58 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.03 Other | | 0.2101 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69190 -10.74437 -10.74437 0.036696681 0.20256772 -0.080546236 -0.011931443 -10.74437 0 69200 -10.74437 -10.74437 0.083327774 0.077578863 0.07549254 0.096911918 -10.74437 0 69300 -10.74437 -10.74437 0.0022973917 0.0019492678 0.0017381613 0.0032047459 -10.74437 0 69400 -10.74437 -10.74437 2.7576339e-05 4.2736537e-05 4.9239712e-05 -9.2472315e-06 -10.74437 0 69466 -10.74437 -10.74437 -1.7636065e-07 -4.6161548e-07 -4.3649304e-07 3.6902658e-07 -10.74437 0 Loop time of 1.63092 on 1 procs for 276 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7443698281 -10.7443698899 -10.7443698899 Force two-norm initial, final = 0.0006013 2.93305e-09 Force max component initial, final = 0.000532169 1.21271e-09 Final line search alpha, max atom move = 1 1.21271e-09 Iterations, force evaluations = 276 551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3658 | 1.3658 | 1.3658 | 0.0 | 83.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071305 | 0.071305 | 0.071305 | 0.0 | 4.37 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.03 Other | | 0.1932 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69466 -10.744442 -10.744442 -0.10708503 0.11646733 -0.13112046 -0.30660197 -10.744442 0 69500 -10.744442 -10.744442 0.026382598 0.0194365 0.010655918 0.049055375 -10.744442 0 69600 -10.744442 -10.744442 0.0021200879 0.0020196743 0.0034424197 0.00089816974 -10.744442 0 69700 -10.744442 -10.744442 0.0077488219 0.0045660292 0.0047237389 0.013956698 -10.744442 0 69800 -10.744442 -10.744442 0.00031122394 0.00053016321 0.00025763473 0.00014587387 -10.744442 0 69833 -10.744442 -10.744442 3.4754268e-07 9.6624613e-06 2.5594562e-06 -1.1179289e-05 -10.744442 0 Loop time of 2.19329 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7444415963 -10.7444416698 -10.7444416698 Force two-norm initial, final = 0.00095292 2.70273e-07 Force max component initial, final = 0.00080548 4.92424e-08 Final line search alpha, max atom move = 0.5 2.46212e-08 Iterations, force evaluations = 367 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8697 | 1.8697 | 1.8697 | 0.0 | 85.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086725 | 0.086725 | 0.086725 | 0.0 | 3.95 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.017026 | 0.017026 | 0.017026 | 0.0 | 0.78 Other | | 0.2197 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69833 -10.74454 -10.74454 -0.14732114 0.16220144 -0.18167019 -0.42249466 -10.74454 0 69900 -10.74454 -10.74454 0.013588999 0.023186617 0.0065765003 0.01100388 -10.74454 0 70000 -10.74454 -10.74454 -0.0013035183 -0.00098437776 -0.0019687996 -0.00095737761 -10.74454 0 70100 -10.74454 -10.74454 1.3910584e-05 1.0801667e-05 1.9170369e-05 1.1759717e-05 -10.74454 0 70199 -10.74454 -10.74454 4.8157507e-08 9.2690102e-08 4.2297461e-08 9.4849569e-09 -10.74454 0 Loop time of 2.1693 on 1 procs for 366 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7445403339 -10.7445404533 -10.7445404533 Force two-norm initial, final = 0.00131066 4.87886e-09 Force max component initial, final = 0.00110994 1.2759e-09 Final line search alpha, max atom move = 0.5 6.3795e-10 Iterations, force evaluations = 366 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6828 | 1.6828 | 1.6828 | 0.0 | 77.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15612 | 0.15612 | 0.15612 | 0.0 | 7.20 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.03 Other | | 0.3296 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70199 -10.744667 -10.744667 -0.28966864 0.077040859 -0.2322094 -0.71383739 -10.744667 0 70200 -10.744667 -10.744667 0.11104488 0.22202441 0.10260544 0.0085047829 -10.744667 0 70300 -10.744667 -10.744667 -0.0037871291 -0.0072790823 -0.0047619864 0.00067968134 -10.744667 0 70400 -10.744667 -10.744667 0.00080358517 0.00010081236 0.00098771904 0.0013222241 -10.744667 0 70500 -10.744667 -10.744667 -6.9796367e-05 -0.00014179841 -1.672099e-05 -5.08697e-05 -10.744667 0 70564 -10.744667 -10.744667 8.6008447e-08 1.1441968e-08 1.4103795e-07 1.0554542e-07 -10.744667 0 Loop time of 2.14673 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7446665146 -10.7446667437 -10.7446667437 Force two-norm initial, final = 0.00201512 5.1572e-09 Force max component initial, final = 0.00187532 1.05785e-09 Final line search alpha, max atom move = 0.5 5.28925e-10 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.889 | 1.889 | 1.889 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054091 | 0.054091 | 0.054091 | 0.0 | 2.52 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.021144 | 0.021144 | 0.021144 | 0.0 | 0.98 Other | | 0.1823 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70564 -10.74482 -10.74482 -0.22905412 0.25182633 -0.28282187 -0.65616683 -10.74482 0 70600 -10.744821 -10.744821 0.0008956416 -0.0054694008 0.0017969329 0.0063593926 -10.744821 0 70700 -10.744821 -10.744821 -0.00040153506 0.0011808352 -0.0020623265 -0.00032311384 -10.744821 0 70800 -10.744821 -10.744821 1.1034633e-05 8.0690271e-06 -3.7955972e-05 6.2990844e-05 -10.744821 0 70811 -10.744821 -10.744821 -7.6616981e-05 -5.4266899e-05 -0.00029211757 0.00011653353 -10.744821 0 Loop time of 1.46156 on 1 procs for 247 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7448202828 -10.744820538 -10.744820538 Force two-norm initial, final = 0.00203084 8.47895e-07 Force max component initial, final = 0.00172379 7.67407e-07 Final line search alpha, max atom move = 1 7.67407e-07 Iterations, force evaluations = 247 493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0907 | 1.0907 | 1.0907 | 0.0 | 74.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049558 | 0.049558 | 0.049558 | 0.0 | 3.39 Output | 0.016421 | 0.016421 | 0.016421 | 0.0 | 1.12 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.03 Other | | 0.3044 | | | 20.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70811 -10.745001 -10.745001 -0.26843039 0.29764001 -0.33364997 -0.76928121 -10.745001 0 70900 -10.745001 -10.745001 -0.00027061892 0.0011864191 7.9098781e-05 -0.0020773747 -10.745001 0 70963 -10.745001 -10.745001 0.0001705054 0.00023522176 0.00013604689 0.00014024754 -10.745001 0 Loop time of 0.897542 on 1 procs for 152 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7450005105 -10.7450008538 -10.7450008538 Force two-norm initial, final = 0.00238399 9.51399e-07 Force max component initial, final = 0.00202094 6.17929e-07 Final line search alpha, max atom move = 1 6.17929e-07 Iterations, force evaluations = 152 303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75663 | 0.75663 | 0.75663 | 0.0 | 84.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025981 | 0.025981 | 0.025981 | 0.0 | 2.89 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.03 Other | | 0.1146 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70963 -10.745207 -10.745207 -0.30701049 0.34387226 -0.3837451 -0.88115861 -10.745207 0 71000 -10.745207 -10.745207 0.0090375867 -0.066641913 0.060904964 0.032849709 -10.745207 0 71100 -10.745207 -10.745207 2.7807569e-06 0.00043537103 -0.00070553843 0.00027850967 -10.745207 0 71200 -10.745207 -10.745207 -0.0010545173 -0.0012646568 -0.00073136243 -0.0011675326 -10.745207 0 71300 -10.745207 -10.745207 -3.0434076e-06 3.5114987e-06 1.1826808e-05 -2.446853e-05 -10.745207 0 71323 -10.745207 -10.745207 4.7528898e-08 -4.9227387e-06 7.7170163e-06 -2.6516909e-06 -10.745207 0 Loop time of 2.12454 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.74520699 -10.7452074344 -10.7452074344 Force two-norm initial, final = 0.00273401 3.70429e-08 Force max component initial, final = 0.00231482 2.02726e-08 Final line search alpha, max atom move = 0.5 1.01363e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8104 | 1.8104 | 1.8104 | 0.0 | 85.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053862 | 0.053862 | 0.053862 | 0.0 | 2.54 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.03 Other | | 0.2594 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71323 -10.745439 -10.745439 -0.34546089 0.38966198 -0.43438287 -0.99166179 -10.745439 0 71400 -10.74544 -10.74544 0.0017646491 0.0033245943 0.00054736151 0.0014219914 -10.74544 0 71500 -10.74544 -10.74544 0.00022584113 0.0010795521 -0.00053690529 0.00013487655 -10.74544 0 71600 -10.74544 -10.74544 3.2211423e-07 -3.1824196e-06 2.3743629e-06 1.7743995e-06 -10.74544 0 71604 -10.74544 -10.74544 -1.8117236e-05 -2.6428649e-05 -1.1527282e-05 -1.6395777e-05 -10.74544 0 Loop time of 1.67526 on 1 procs for 281 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7454394209 -10.7454399785 -10.7454399785 Force two-norm initial, final = 0.00308111 8.76006e-08 Force max component initial, final = 0.00260508 6.94264e-08 Final line search alpha, max atom move = 1 6.94264e-08 Iterations, force evaluations = 281 561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4708 | 1.4708 | 1.4708 | 0.0 | 87.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050833 | 0.050833 | 0.050833 | 0.0 | 3.03 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.03 Other | | 0.153 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71604 -10.745697 -10.745697 -0.38313329 0.43576675 -0.48489293 -1.1002737 -10.745697 0 71700 -10.745698 -10.745698 0.0023352152 0.0018157741 0.0018053643 0.0033845073 -10.745698 0 71800 -10.745698 -10.745698 -6.1556928e-05 -5.5981009e-05 -0.00039566043 0.00026697065 -10.745698 0 71802 -10.745698 -10.745698 0.0012658637 0.0016842453 0.0022305283 -0.00011718269 -10.745698 0 Loop time of 1.17976 on 1 procs for 198 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.745697455 -10.7456981373 -10.7456981373 Force two-norm initial, final = 0.00342403 7.44094e-06 Force max component initial, final = 0.00289037 5.85944e-06 Final line search alpha, max atom move = 1 5.85944e-06 Iterations, force evaluations = 198 395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0321 | 1.0321 | 1.0321 | 0.0 | 87.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023509 | 0.023509 | 0.023509 | 0.0 | 1.99 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.03 Other | | 0.1237 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71802 -10.745981 -10.745981 -0.41880203 0.48371593 -0.53312523 -1.2069968 -10.745981 0 71900 -10.745982 -10.745982 -0.0030639025 0.055587714 0.029034713 -0.093814134 -10.745982 0 72000 -10.745982 -10.745982 0.0025992438 0.008009576 0.0059792022 -0.0061910467 -10.745982 0 72100 -10.745982 -10.745982 0.00031473639 0.00050535061 0.00053173536 -9.2876811e-05 -10.745982 0 72200 -10.745982 -10.745982 8.3127467e-07 7.2628123e-07 1.218261e-06 5.492818e-07 -10.745982 0 72300 -10.745982 -10.745982 -2.1353412e-08 -6.5064519e-08 1.155239e-07 -1.1451962e-07 -10.745982 0 72400 -10.745982 -10.745982 4.9619981e-09 7.7393814e-09 -6.4493457e-10 7.7915476e-09 -10.745982 0 72496 -10.745982 -10.745982 -2.4884543e-11 -2.7701351e-10 2.0283696e-10 -4.7707921e-13 -10.745982 0 Loop time of 4.11417 on 1 procs for 694 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7459806989 -10.7459815126 -10.7459815126 Force two-norm initial, final = 0.00376191 1.30734e-12 Force max component initial, final = 0.00317068 7.27675e-13 Final line search alpha, max atom move = 1 7.27675e-13 Iterations, force evaluations = 694 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4298 | 3.4298 | 3.4298 | 0.0 | 83.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16364 | 0.16364 | 0.16364 | 0.0 | 3.98 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.03 Other | | 0.5192 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72496 -10.746289 -10.746289 -0.45621962 0.52836625 -0.58578078 -1.3112443 -10.746289 0 72500 -10.746289 -10.746289 -1.5430402 -1.5047668 -0.76686708 -2.3574868 -10.746289 0 72600 -10.74629 -10.74629 -0.0023131184 -0.0015683413 -0.0018902717 -0.0034807423 -10.74629 0 72700 -10.74629 -10.74629 -0.00066018074 -0.00099937277 -0.00031525146 -0.00066591799 -10.74629 0 72800 -10.74629 -10.74629 -0.00061716498 -0.0017109208 0.0011583029 -0.0012988771 -10.74629 0 72856 -10.74629 -10.74629 7.7264113e-07 1.1068621e-06 -3.3428919e-06 4.5539531e-06 -10.74629 0 Loop time of 2.14283 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7462886905 -10.7462896532 -10.7462896532 Force two-norm initial, final = 0.00409573 2.29077e-07 Force max component initial, final = 0.00344448 4.53211e-08 Final line search alpha, max atom move = 0.5 2.26606e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7394 | 1.7394 | 1.7394 | 0.0 | 81.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094403 | 0.094403 | 0.094403 | 0.0 | 4.41 Output | 0.020548 | 0.020548 | 0.020548 | 0.0 | 0.96 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.03 Other | | 0.2877 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72856 -10.746621 -10.746621 -0.49149616 0.57482301 -0.63617165 -1.4131398 -10.746621 0 72900 -10.746622 -10.746622 0.017512001 -0.12451038 0.071281581 0.10576481 -10.746622 0 73000 -10.746622 -10.746622 0.010533304 0.032612007 0.056705518 -0.057717614 -10.746622 0 73100 -10.746622 -10.746622 0.0040227105 0.010871595 -0.0016172807 0.0028138168 -10.746622 0 73200 -10.746622 -10.746622 8.3356663e-05 -0.001518552 -0.00085485919 0.0026234812 -10.746622 0 73300 -10.746622 -10.746622 -0.001269419 -0.0015208181 -0.0014405719 -0.00084686715 -10.746622 0 73400 -10.746622 -10.746622 -7.9779654e-06 2.8089288e-05 4.3943319e-05 -9.5966503e-05 -10.746622 0 73500 -10.746622 -10.746622 9.7431492e-06 9.0990787e-06 1.0568091e-05 9.5622777e-06 -10.746622 0 73562 -10.746622 -10.746622 1.7102648e-10 6.8795354e-09 -7.9869944e-09 1.6205385e-09 -10.746622 0 Loop time of 4.19535 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7466209353 -10.7466220517 -10.7466220517 Force two-norm initial, final = 0.00442345 2.74771e-10 Force max component initial, final = 0.00371209 5.37643e-11 Final line search alpha, max atom move = 0.5 2.68821e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7771 | 3.7771 | 3.7771 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11919 | 0.11919 | 0.11919 | 0.0 | 2.84 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0014164 | 0.0014164 | 0.0014164 | 0.0 | 0.03 Other | | 0.2974 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73562 -10.746977 -10.746977 -0.52580361 0.62139345 -0.68649707 -1.5123072 -10.746977 0 73600 -10.746978 -10.746978 -0.021945969 0.00080804109 -0.026758824 -0.039887123 -10.746978 0 73700 -10.746978 -10.746978 -0.0041068534 0.0049930036 -0.0058090367 -0.011504527 -10.746978 0 73762 -10.746978 -10.746978 0.0016808457 0.0025686719 0.0013892939 0.0010845712 -10.746978 0 Loop time of 1.18095 on 1 procs for 200 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 = -10.7469768644 -10.7469781412 -10.7469781412 Force two-norm initial, final = 0.00474497 8.59794e-06 Force max component initial, final = 0.00397251 6.74715e-06 Final line search alpha, max atom move = 1 6.74715e-06 Iterations, force evaluations = 200 399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.054 | 1.054 | 1.054 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071898 | 0.0071898 | 0.0071898 | 0.0 | 0.61 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.03 Other | | 0.1193 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73762 -10.747356 -10.747356 -0.55735449 0.6706351 -0.73534618 -1.6073524 -10.747356 0 73800 -10.747357 -10.747357 0.018665534 0.062182145 0.19844113 -0.20462667 -10.747357 0 73900 -10.747357 -10.747357 0.0019614512 0.0001125551 0.0039646135 0.001807185 -10.747357 0 74000 -10.747357 -10.747357 5.2751264e-05 -0.0016340421 0.0011843868 0.00060790907 -10.747357 0 74100 -10.747357 -10.747357 -0.0013492846 -0.0018281872 -0.0022251642 5.4977123e-06 -10.747357 0 74137 -10.747357 -10.747357 -1.9456864e-05 -7.3226681e-07 -2.7210822e-05 -3.0427502e-05 -10.747357 0 Loop time of 2.21986 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7473558422 -10.7473572917 -10.7473572917 Force two-norm initial, final = 0.00505823 2.86729e-07 Force max component initial, final = 0.00422209 7.99255e-08 Final line search alpha, max atom move = 0.5 3.99628e-08 Iterations, force evaluations = 375 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8304 | 1.8304 | 1.8304 | 0.0 | 82.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090782 | 0.090782 | 0.090782 | 0.0 | 4.09 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.03 Other | | 0.2978 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74137 -10.747757 -10.747757 -0.59113142 0.71486708 -0.78692431 -1.701337 -10.747757 0 74200 -10.747759 -10.747759 -0.0028899727 0.01669838 -0.0043480716 -0.021020226 -10.747759 0 74300 -10.747759 -10.747759 0.0016784227 0.014508865 0.034341634 -0.043815231 -10.747759 0 74400 -10.747759 -10.747759 0.0026610399 0.0066210205 -0.0097306525 0.011092752 -10.747759 0 74500 -10.747759 -10.747759 0.0096234928 0.0010287283 0.0061115699 0.02173018 -10.747759 0 74600 -10.747759 -10.747759 -0.00076530197 -0.0007777334 -0.00067254377 -0.00084562875 -10.747759 0 74700 -10.747759 -10.747759 0.00091424996 0.0011728267 0.0013463357 0.00022358752 -10.747759 0 74739 -10.747759 -10.747759 -0.00046577546 -0.00034295711 -0.00043916001 -0.00061520926 -10.747759 0 Loop time of 3.561 on 1 procs for 602 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7477571896 -10.7477588047 -10.7477588047 Force two-norm initial, final = 0.0053669 2.19938e-06 Force max component initial, final = 0.00446888 1.61597e-06 Final line search alpha, max atom move = 1 1.61597e-06 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2976 | 3.2976 | 3.2976 | 0.0 | 92.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041937 | 0.041937 | 0.041937 | 0.0 | 1.18 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.03 Other | | 0.2201 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74739 -10.74818 -10.74818 -0.62237206 0.76141223 -0.83735875 -1.7911697 -10.74818 0 74800 -10.748182 -10.748182 0.063886577 0.1059407 0.074764665 0.010954365 -10.748182 0 74900 -10.748182 -10.748182 0.001631448 -0.0011669779 0.005033209 0.0010281129 -10.748182 0 75000 -10.748182 -10.748182 0.001676222 0.0014866388 0.0022897747 0.0012522524 -10.748182 0 75100 -10.748182 -10.748182 0.0033605132 0.0037279427 0.0052303447 0.0011232524 -10.748182 0 75163 -10.748182 -10.748182 9.6831858e-07 2.0561981e-06 3.2074916e-07 5.2800851e-07 -10.748182 0 Loop time of 2.52362 on 1 procs for 424 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7481801206 -10.7481819101 -10.7481819101 Force two-norm initial, final = 0.00566728 4.76952e-08 Force max component initial, final = 0.00470474 8.46787e-09 Final line search alpha, max atom move = 0.5 4.23394e-09 Iterations, force evaluations = 424 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9557 | 1.9557 | 1.9557 | 0.0 | 77.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12925 | 0.12925 | 0.12925 | 0.0 | 5.12 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.03 Other | | 0.4377 | | | 17.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75163 -10.748624 -10.748624 -0.65131291 0.80872753 -0.88678318 -1.8758831 -10.748624 0 75200 -10.748626 -10.748626 0.0049301611 0.010431598 -0.0008406374 0.0051995226 -10.748626 0 75300 -10.748626 -10.748626 0.0020152497 0.0054647167 0.0049451355 -0.0043641032 -10.748626 0 75352 -10.748626 -10.748626 -0.00012818223 3.5259494e-05 -0.00019342417 -0.00022638202 -10.748626 0 Loop time of 1.10957 on 1 procs for 189 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7486237954 -10.7486257609 -10.7486257609 Force two-norm initial, final = 0.00595589 9.63629e-07 Force max component initial, final = 0.00492714 5.94612e-07 Final line search alpha, max atom move = 0.5 2.97306e-07 Iterations, force evaluations = 189 377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.041 | 1.041 | 1.041 | 0.0 | 93.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067575 | 0.0067575 | 0.0067575 | 0.0 | 0.61 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.03 Other | | 0.06135 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75352 -10.749087 -10.749087 -0.67934723 0.85579728 -0.93664801 -1.957191 -10.749087 0 75400 -10.749089 -10.749089 -0.085328346 -0.095221483 -0.13007889 -0.030684668 -10.749089 0 75500 -10.749089 -10.749089 -0.014512279 -0.018362444 -0.017518619 -0.0076557747 -10.749089 0 75600 -10.749089 -10.749089 -0.002040244 -0.0038836205 -0.0021385763 -9.8535116e-05 -10.749089 0 75700 -10.749089 -10.749089 -0.003071986 -0.0040262873 -0.0049713103 -0.0002183604 -10.749089 0 75704 -10.749089 -10.749089 7.8313685e-05 -3.5124443e-05 -9.1116583e-05 0.00036118208 -10.749089 0 Loop time of 2.09724 on 1 procs for 352 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7490872881 -10.7490894284 -10.7490894284 Force two-norm initial, final = 0.00623708 1.70219e-06 Force max component initial, final = 0.00514058 9.48655e-07 Final line search alpha, max atom move = 1 9.48655e-07 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.833 | 1.833 | 1.833 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053526 | 0.053526 | 0.053526 | 0.0 | 2.55 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.03 Other | | 0.2099 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75704 -10.74957 -10.74957 -0.70542481 0.90281187 -0.98598856 -2.0330977 -10.74957 0 75800 -10.749572 -10.749572 0.00068575694 0.01196145 -0.0028546707 -0.0070495087 -10.749572 0 75900 -10.749572 -10.749572 0.00030349776 0.00045761659 -0.00026531597 0.00071819267 -10.749572 0 75913 -10.749572 -10.749572 0.00029437019 0.00031872243 0.00013437418 0.00043001397 -10.749572 0 Loop time of 1.24308 on 1 procs for 209 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7495695877 -10.7495718969 -10.7495718969 Force two-norm initial, final = 0.00650567 1.46642e-06 Force max component initial, final = 0.00533982 1.12942e-06 Final line search alpha, max atom move = 1 1.12942e-06 Iterations, force evaluations = 209 417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1755 | 1.1755 | 1.1755 | 0.0 | 94.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023968 | 0.023968 | 0.023968 | 0.0 | 1.93 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.03 Other | | 0.0431 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75913 -10.75007 -10.75007 -0.72972789 0.95024547 -1.0349032 -2.1045259 -10.75007 0 76000 -10.750072 -10.750072 0.068747083 0.10544133 0.048863143 0.051936777 -10.750072 0 76100 -10.750072 -10.750072 0.020018167 0.021474152 0.020831168 0.017749179 -10.750072 0 76200 -10.750072 -10.750072 0.015953107 0.016896945 0.013509827 0.017452548 -10.750072 0 76300 -10.750072 -10.750072 0.014090424 0.014306525 0.0052129894 0.022751759 -10.750072 0 76400 -10.750072 -10.750072 -0.00016483591 -0.0002727495 -0.00023183428 1.0076041e-05 -10.750072 0 76500 -10.750072 -10.750072 -0.00024704018 -0.00012658916 0.00029430829 -0.00090883966 -10.750072 0 76600 -10.750072 -10.750072 9.7831532e-05 0.00015340526 0.00012214863 1.7940709e-05 -10.750072 0 76619 -10.750072 -10.750072 -1.3839629e-08 3.9139236e-08 -1.0733578e-07 2.6677661e-08 -10.750072 0 Loop time of 4.1704 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.750069576 -10.7500720584 -10.7500720584 Force two-norm initial, final = 0.00676437 2.27578e-08 Force max component initial, final = 0.00552728 3.8222e-09 Final line search alpha, max atom move = 0.5 1.9111e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6182 | 3.6182 | 3.6182 | 0.0 | 86.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10276 | 0.10276 | 0.10276 | 0.0 | 2.46 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0014291 | 0.0014291 | 0.0014291 | 0.0 | 0.03 Other | | 0.4477 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76619 -10.750586 -10.750586 -0.75265839 0.99699121 -1.0838487 -2.1711177 -10.750586 0 76700 -10.750589 -10.750589 -0.035822507 -0.022757281 -0.024401124 -0.060309116 -10.750589 0 76800 -10.750589 -10.750589 -0.00045482766 -0.001440662 0.0011348633 -0.0010586842 -10.750589 0 76900 -10.750589 -10.750589 -0.0002120388 0.0018083654 -0.00019557877 -0.0022489031 -10.750589 0 77000 -10.750589 -10.750589 -0.00064291114 -0.00010969165 -0.0011951987 -0.00062384308 -10.750589 0 77068 -10.750589 -10.750589 -0.00037158916 0.000120452 -0.00026923334 -0.00096598613 -10.750589 0 Loop time of 2.68724 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7505860622 -10.7505887076 -10.7505887076 Force two-norm initial, final = 0.00701178 2.71794e-06 Force max component initial, final = 0.00570203 2.537e-06 Final line search alpha, max atom move = 1 2.537e-06 Iterations, force evaluations = 449 895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2199 | 2.2199 | 2.2199 | 0.0 | 82.61 Neigh | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.04 Comm | 0.0367 | 0.0367 | 0.0367 | 0.0 | 1.37 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.03 Other | | 0.4284 | | | 15.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 77068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77068 -10.751118 -10.751118 -0.77363811 1.0441111 -1.1325302 -2.2324952 -10.751118 0 77100 -10.75112 -10.75112 -0.058454588 -0.039125695 -0.2567786 0.12054053 -10.75112 0 77200 -10.751121 -10.751121 -0.037297872 -0.026003225 -0.036950233 -0.048940158 -10.751121 0 77300 -10.751121 -10.751121 -0.014599082 -0.012322932 -0.0059449253 -0.025529388 -10.751121 0 77400 -10.751121 -10.751121 -0.0021750102 -0.0021441177 0.0015152752 -0.005896188 -10.751121 0 77500 -10.751121 -10.751121 -0.0013805723 -0.0013591286 -0.0017345379 -0.0010480504 -10.751121 0 77573 -10.751121 -10.751121 -5.3429601e-07 -2.1745082e-05 2.1076855e-05 -9.3466076e-07 -10.751121 0 Loop time of 2.92708 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7511177357 -10.7511205358 -10.7511205358 Force two-norm initial, final = 0.00724789 3.18894e-07 Force max component initial, final = 0.00586307 6.27867e-08 Final line search alpha, max atom move = 0.5 3.13934e-08 Iterations, force evaluations = 505 981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.576 | 2.576 | 2.576 | 0.0 | 88.01 Neigh | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.04 Comm | 0.075072 | 0.075072 | 0.075072 | 0.0 | 2.56 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.03 Other | | 0.2737 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 77573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77573 -10.751663 -10.751663 -0.79170275 1.0908564 -1.1801882 -2.2857765 -10.751663 0 77600 -10.751666 -10.751666 0.033549949 0.074410672 -0.0057911803 0.032030356 -10.751666 0 77700 -10.751666 -10.751666 0.028925543 0.054642142 0.0071601682 0.024974318 -10.751666 0 77800 -10.751666 -10.751666 0.0045469233 0.013797794 -0.0077031791 0.0075461545 -10.751666 0 77900 -10.751666 -10.751666 -0.00021781698 -0.00065767446 -0.0034986176 0.0035028412 -10.751666 0 78000 -10.751666 -10.751666 -0.0011334538 0.0029477047 -0.0054192268 -0.00092883916 -10.751666 0 78050 -10.751666 -10.751666 0.00020071937 0.00048200386 -0.00010577562 0.00022592989 -10.751666 0 Loop time of 2.82891 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7516631822 -10.7516661256 -10.7516661256 Force two-norm initial, final = 0.0074652 1.49658e-06 Force max component initial, final = 0.00600283 1.26576e-06 Final line search alpha, max atom move = 1 1.26576e-06 Iterations, force evaluations = 477 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4316 | 2.4316 | 2.4316 | 0.0 | 85.96 Neigh | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.04 Comm | 0.053962 | 0.053962 | 0.053962 | 0.0 | 1.91 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.03 Other | | 0.3412 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 78050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78050 -10.752221 -10.752221 -0.80761192 1.138078 -1.227722 -2.3331917 -10.752221 0 78100 -10.752224 -10.752224 0.11269521 0.10426645 0.010008097 0.2238111 -10.752224 0 78200 -10.752224 -10.752224 0.0025015422 0.0017479027 -0.00024962672 0.0060063507 -10.752224 0 78300 -10.752224 -10.752224 4.2476918e-05 2.8391214e-05 2.8120505e-05 7.0919036e-05 -10.752224 0 78400 -10.752224 -10.752224 1.3584855e-06 9.9399342e-07 1.4404578e-06 1.6410053e-06 -10.752224 0 78500 -10.752224 -10.752224 4.1106498e-07 7.3944095e-07 1.2175178e-07 3.7200222e-07 -10.752224 0 78600 -10.752224 -10.752224 -2.623066e-07 -4.9709292e-07 -4.856603e-08 -2.4126085e-07 -10.752224 0 78700 -10.752224 -10.752224 5.1766669e-08 9.3727166e-08 2.1905477e-08 3.9667364e-08 -10.752224 0 78760 -10.752224 -10.752224 -1.3111763e-10 -4.7294504e-09 9.5137792e-09 -5.1776817e-09 -10.752224 0 Loop time of 4.22044 on 1 procs for 710 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7522208715 -10.7522239457 -10.7522239457 Force two-norm initial, final = 0.00767037 4.66173e-11 Force max component initial, final = 0.00612718 2.49838e-11 Final line search alpha, max atom move = 0.5 1.24919e-11 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5153 | 3.5153 | 3.5153 | 0.0 | 83.29 Neigh | 0.021532 | 0.021532 | 0.021532 | 0.0 | 0.51 Comm | 0.18468 | 0.18468 | 0.18468 | 0.0 | 4.38 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0014079 | 0.0014079 | 0.0014079 | 0.0 | 0.03 Other | | 0.4973 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 78760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78760 -10.752789 -10.752789 -0.82144317 1.1840821 -1.2744019 -2.3740097 -10.752789 0 78800 -10.752792 -10.752792 0.027710526 -0.024289149 0.25867754 -0.15125681 -10.752792 0 78900 -10.752792 -10.752792 0.081126474 0.064029984 -0.0013672039 0.18071664 -10.752792 0 79000 -10.752792 -10.752792 -0.042605595 -0.070926766 -0.030075953 -0.026814066 -10.752792 0 79100 -10.752792 -10.752792 0.00034307164 0.0038106164 0.00070490277 -0.0034863043 -10.752792 0 79200 -10.752792 -10.752792 -0.00094390124 -0.00089388326 -0.00073056505 -0.0012072554 -10.752792 0 79300 -10.752792 -10.752792 -1.8007547e-06 -2.686357e-06 -3.8132851e-06 1.0973778e-06 -10.752792 0 79400 -10.752792 -10.752792 4.3716635e-08 6.7141053e-08 -9.0022907e-08 1.5403176e-07 -10.752792 0 79487 -10.752792 -10.752792 1.6847461e-09 -6.5965896e-10 3.0195934e-09 2.6943038e-09 -10.752792 0 Loop time of 4.31788 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7527891562 -10.7527923451 -10.7527923451 Force two-norm initial, final = 0.00785944 1.13037e-11 Force max component initial, final = 0.0062342 7.92942e-12 Final line search alpha, max atom move = 1 7.92942e-12 Iterations, force evaluations = 727 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6916 | 3.6916 | 3.6916 | 0.0 | 85.50 Neigh | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.02 Comm | 0.10382 | 0.10382 | 0.10382 | 0.0 | 2.40 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0014255 | 0.0014255 | 0.0014255 | 0.0 | 0.03 Other | | 0.5197 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 79487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79487 -10.753366 -10.753366 -0.83243025 1.2302604 -1.3204716 -2.4070796 -10.753366 0 79500 -10.753369 -10.753369 -0.0037085646 0.01907276 0.16228889 -0.19248734 -10.753369 0 79600 -10.75337 -10.75337 -0.020737523 -0.041848984 -0.020459778 9.6192927e-05 -10.75337 0 79700 -10.75337 -10.75337 -0.0042884558 -0.0074777727 -0.010153296 0.0047657015 -10.75337 0 79800 -10.75337 -10.75337 -0.001635905 -0.002322877 -0.0018924014 -0.00069243665 -10.75337 0 79900 -10.75337 -10.75337 -7.3967578e-05 -5.9926074e-05 -8.9581853e-05 -7.2394806e-05 -10.75337 0 79933 -10.75337 -10.75337 1.2493454e-05 -4.8809249e-05 4.1603195e-05 4.4686417e-05 -10.75337 0 Loop time of 2.64587 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7533662617 -10.7533695486 -10.7533695486 Force two-norm initial, final = 0.00803192 2.19065e-07 Force max component initial, final = 0.00632086 1.28163e-07 Final line search alpha, max atom move = 1 1.28163e-07 Iterations, force evaluations = 446 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2283 | 2.2283 | 2.2283 | 0.0 | 84.22 Neigh | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.04 Comm | 0.016119 | 0.016119 | 0.016119 | 0.0 | 0.61 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.03 Other | | 0.3994 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 79933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79933 -10.75395 -10.75395 -0.84059625 1.2760015 -1.3656859 -2.4321043 -10.75395 0 80000 -10.753954 -10.753954 0.036653082 0.082913975 -0.013931173 0.040976443 -10.753954 0 80100 -10.753954 -10.753954 0.027611318 0.025921943 0.050111007 0.0068010019 -10.753954 0 80200 -10.753954 -10.753954 0.00025759481 -0.00054145552 0.00075319272 0.00056104721 -10.753954 0 80300 -10.753954 -10.753954 0.00092151597 -0.00026893343 0.0022083172 0.00082516417 -10.753954 0 80360 -10.753954 -10.753954 3.3044857e-06 -9.1222495e-07 3.935716e-06 6.8899662e-06 -10.753954 0 Loop time of 2.52611 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7539502862 -10.7539536518 -10.7539536518 Force two-norm initial, final = 0.00818652 3.28649e-08 Force max component initial, final = 0.00638639 1.80923e-08 Final line search alpha, max atom move = 0.5 9.04617e-09 Iterations, force evaluations = 427 853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.091 | 2.091 | 2.091 | 0.0 | 82.77 Neigh | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.04 Comm | 0.088953 | 0.088953 | 0.088953 | 0.0 | 3.52 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.021217 | 0.021217 | 0.021217 | 0.0 | 0.84 Other | | 0.3238 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3409 ave 3409 max 3409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 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 : 80360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80360 -10.754539 -10.754539 -0.8458063 1.3213605 -1.4100591 -2.4487202 -10.754539 0 80400 -10.754543 -10.754543 -0.0024345561 -0.15914025 -0.16486264 0.31669923 -10.754543 0 80500 -10.754543 -10.754543 0.00030029854 7.4450068e-06 0.0002446789 0.00064877172 -10.754543 0 80600 -10.754543 -10.754543 0.00013463659 0.00012017624 0.00012287037 0.00016086316 -10.754543 0 80700 -10.754543 -10.754543 3.4227777e-06 1.1678281e-05 6.3009262e-06 -7.7108743e-06 -10.754543 0 80800 -10.754543 -10.754543 -1.2419643e-07 -1.2520411e-07 -2.2468068e-07 -2.2704497e-08 -10.754543 0 80873 -10.754543 -10.754543 3.4638619e-08 4.2894837e-08 -3.122704e-08 9.2248061e-08 -10.754543 0 Loop time of 3.04575 on 1 procs for 513 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7545391945 -10.754542617 -10.754542617 Force two-norm initial, final = 0.00832285 2.80032e-10 Force max component initial, final = 0.00642983 2.42227e-10 Final line search alpha, max atom move = 1 2.42227e-10 Iterations, force evaluations = 513 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.439 | 2.439 | 2.439 | 0.0 | 80.08 Neigh | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.03 Comm | 0.059354 | 0.059354 | 0.059354 | 0.0 | 1.95 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.00 Modify | 0.017287 | 0.017287 | 0.017287 | 0.0 | 0.57 Other | | 0.5289 | | | 17.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 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 : 80873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80873 -10.755131 -10.755131 -0.84786018 1.3660917 -1.4533614 -2.4563109 -10.755131 0 80900 -10.755134 -10.755134 0.04694205 0.11093191 -0.040816438 0.070710682 -10.755134 0 81000 -10.755134 -10.755134 -0.00011477084 0.00028090737 -0.00098212927 0.00035690938 -10.755134 0 81019 -10.755134 -10.755134 -8.1216601e-06 -0.00011618649 4.8430576e-05 4.3390931e-05 -10.755134 0 Loop time of 0.876681 on 1 procs for 146 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7551308141 -10.7551342699 -10.7551342699 Force two-norm initial, final = 0.00843946 4.19405e-07 Force max component initial, final = 0.00644957 3.05054e-07 Final line search alpha, max atom move = 0.5 1.52527e-07 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79681 | 0.79681 | 0.79681 | 0.0 | 90.89 Neigh | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.12 Comm | 0.0054319 | 0.0054319 | 0.0054319 | 0.0 | 0.62 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.03 Other | | 0.07301 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 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 : 81019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81019 -10.755723 -10.755723 -0.84659472 1.4100138 -1.4954497 -2.4543483 -10.755723 0 81100 -10.755726 -10.755726 -0.054761614 -0.031367616 -0.12025231 -0.012664916 -10.755726 0 81200 -10.755726 -10.755726 -0.063944251 -0.020887088 -0.13379921 -0.03714645 -10.755726 0 81300 -10.755726 -10.755726 -0.015059281 0.0055247527 -0.054325693 0.0036230959 -10.755726 0 81400 -10.755726 -10.755726 -0.002532672 -0.0049256482 -0.0012708679 -0.0014015 -10.755726 0 81500 -10.755726 -10.755726 -3.2614093e-05 -8.2397571e-05 -2.4039079e-05 8.5943711e-06 -10.755726 0 81600 -10.755726 -10.755726 -6.2103007e-06 -7.8112248e-06 -9.4879042e-06 -1.331773e-06 -10.755726 0 81621 -10.755726 -10.755726 2.657716e-06 2.4507472e-06 6.4530509e-06 -9.3065007e-07 -10.755726 0 Loop time of 3.58494 on 1 procs for 602 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7557228328 -10.7557262966 -10.7557262966 Force two-norm initial, final = 0.00853532 1.98104e-08 Force max component initial, final = 0.00644423 1.69433e-08 Final line search alpha, max atom move = 1 1.69433e-08 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.993 | 2.993 | 2.993 | 0.0 | 83.49 Neigh | 0.021562 | 0.021562 | 0.021562 | 0.0 | 0.60 Comm | 0.1931 | 0.1931 | 0.1931 | 0.0 | 5.39 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.03 Other | | 0.3758 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 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 : 81621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81621 -10.756313 -10.756313 -0.84181087 1.4533542 -1.5363313 -2.4424555 -10.756313 0 81700 -10.756316 -10.756316 0.020395622 0.15215815 -0.075463705 -0.015507582 -10.756316 0 81800 -10.756316 -10.756316 0.029888986 0.017128923 0.03976372 0.032774315 -10.756316 0 81900 -10.756316 -10.756316 0.0067089588 0.0029333541 0.013630996 0.0035625263 -10.756316 0 82000 -10.756316 -10.756316 0.00020788648 -6.5768038e-05 0.00026697626 0.00042245122 -10.756316 0 82100 -10.756316 -10.756316 -4.3051082e-05 -0.00013444286 -4.9005406e-05 5.4295023e-05 -10.756316 0 82200 -10.756316 -10.756316 -1.3140927e-07 -1.4725273e-07 -1.752441e-07 -7.1730977e-08 -10.756316 0 82227 -10.756316 -10.756316 2.6542936e-09 8.3253886e-09 7.3197034e-09 -7.6822113e-09 -10.756316 0 Loop time of 3.57784 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7563127969 -10.7563162425 -10.7563162425 Force two-norm initial, final = 0.00861044 6.21408e-11 Force max component initial, final = 0.00641282 2.18574e-11 Final line search alpha, max atom move = 1 2.18574e-11 Iterations, force evaluations = 606 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0353 | 3.0353 | 3.0353 | 0.0 | 84.84 Neigh | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.03 Comm | 0.079007 | 0.079007 | 0.079007 | 0.0 | 2.21 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0011816 | 0.0011816 | 0.0011816 | 0.0 | 0.03 Other | | 0.4611 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 82227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82227 -10.756898 -10.756898 -0.83336816 1.4956259 -1.5757411 -2.4199893 -10.756898 0 82300 -10.756901 -10.756901 0.0029877129 0.077566115 0.0043324129 -0.07293539 -10.756901 0 82400 -10.756902 -10.756902 -0.0015111103 0.00051524223 -0.002042243 -0.0030063301 -10.756902 0 82500 -10.756902 -10.756902 0.00028049812 0.0007256119 -0.00026845778 0.00038434023 -10.756902 0 82600 -10.756902 -10.756902 0.00018925957 0.00013024535 0.00026191512 0.00017561824 -10.756902 0 82700 -10.756902 -10.756902 0.00011564722 0.00019328478 3.0225379e-05 0.00012343149 -10.756902 0 82800 -10.756902 -10.756902 7.7006023e-05 -3.7974951e-05 0.00011299623 0.00015599678 -10.756902 0 82803 -10.756902 -10.756902 -3.9676265e-05 3.9891592e-05 -0.00014118353 -1.7736853e-05 -10.756902 0 Loop time of 3.42071 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 = -10.7568981119 -10.7569015112 -10.7569015112 Force two-norm initial, final = 0.00866329 4.34935e-07 Force max component initial, final = 0.00635365 3.70674e-07 Final line search alpha, max atom move = 1 3.70674e-07 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8448 | 2.8448 | 2.8448 | 0.0 | 83.16 Neigh | 0.002131 | 0.002131 | 0.002131 | 0.0 | 0.06 Comm | 0.21654 | 0.21654 | 0.21654 | 0.0 | 6.33 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.021523 | 0.021523 | 0.021523 | 0.0 | 0.63 Other | | 0.3355 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 82803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82803 -10.757477 -10.757477 -0.62006708 1.7721305 -1.582393 -2.0499387 -10.757477 0 82900 -10.75748 -10.75748 0.0011749073 0.039520634 -0.058743898 0.022747986 -10.75748 0 83000 -10.75748 -10.75748 0.007165784 -0.011340066 0.019743571 0.013093847 -10.75748 0 83100 -10.75748 -10.75748 0.0022500543 0.0046991242 0.0016764216 0.00037461694 -10.75748 0 83173 -10.75748 -10.75748 1.0505485e-05 -1.3428175e-05 1.9902287e-05 2.5042342e-05 -10.75748 0 Loop time of 2.19337 on 1 procs for 370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.757477464 -10.7574804284 -10.7574804284 Force two-norm initial, final = 0.00835726 3.34059e-07 Force max component initial, final = 0.00538193 6.69138e-08 Final line search alpha, max atom move = 0.5 3.34569e-08 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0165 | 2.0165 | 2.0165 | 0.0 | 91.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013331 | 0.013331 | 0.013331 | 0.0 | 0.61 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.021091 | 0.021091 | 0.021091 | 0.0 | 0.96 Other | | 0.1423 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83173 -10.758047 -10.758047 -0.80808251 1.5720767 -1.6488762 -2.347448 -10.758047 0 83200 -10.75805 -10.75805 0.094445928 -0.06967046 -0.16801071 0.52101895 -10.75805 0 83300 -10.75805 -10.75805 0.0045562175 0.0058327308 0.0055475252 0.0022883966 -10.75805 0 83400 -10.75805 -10.75805 0.0010292596 0.00098172707 0.00080873288 0.0012973188 -10.75805 0 83448 -10.75805 -10.75805 -4.2717634e-05 -2.8409753e-05 -5.3459043e-05 -4.6284106e-05 -10.75805 0 Loop time of 1.64731 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 = -10.7580469435 -10.7580501709 -10.7580501709 Force two-norm initial, final = 0.00870508 2.36732e-07 Force max component initial, final = 0.00616289 1.40349e-07 Final line search alpha, max atom move = 1 1.40349e-07 Iterations, force evaluations = 275 549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4251 | 1.4251 | 1.4251 | 0.0 | 86.51 Neigh | 0.022582 | 0.022582 | 0.022582 | 0.0 | 1.37 Comm | 0.050892 | 0.050892 | 0.050892 | 0.0 | 3.09 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.020954 | 0.020954 | 0.020954 | 0.0 | 1.27 Other | | 0.1277 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 83448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83448 -10.758604 -10.758604 -0.78764798 1.610588 -1.6831077 -2.2904242 -10.758604 0 83500 -10.758607 -10.758607 0.029742205 0.062805619 0.013962651 0.012458346 -10.758607 0 83600 -10.758607 -10.758607 0.00030451417 0.00070564996 0.00032296631 -0.00011507376 -10.758607 0 83700 -10.758607 -10.758607 0.00010344495 0.00025039146 0.0003119443 -0.00025200092 -10.758607 0 83800 -10.758607 -10.758607 -2.6085792e-06 -3.2476252e-06 3.3272284e-06 -7.9053409e-06 -10.758607 0 83803 -10.758607 -10.758607 -1.4231731e-07 -1.9025018e-07 -1.2823616e-07 -1.084656e-07 -10.758607 0 Loop time of 2.12066 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7586035071 -10.758606603 -10.758606603 Force two-norm initial, final = 0.00868855 3.2697e-08 Force max component initial, final = 0.00601302 7.15541e-09 Final line search alpha, max atom move = 0.5 3.5777e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7928 | 1.7928 | 1.7928 | 0.0 | 84.54 Neigh | 0.0021231 | 0.0021231 | 0.0021231 | 0.0 | 0.10 Comm | 0.0128 | 0.0128 | 0.0128 | 0.0 | 0.60 Output | 0.016432 | 0.016432 | 0.016432 | 0.0 | 0.77 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.03 Other | | 0.2958 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 83803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83803 -10.759144 -10.759144 -0.76280095 1.6475535 -1.7151395 -2.2208168 -10.759144 0 83900 -10.759147 -10.759147 0.017963694 -0.0026173803 0.019801498 0.036706965 -10.759147 0 84000 -10.759147 -10.759147 -0.00058589555 -0.00089663704 -0.00065351396 -0.00020753565 -10.759147 0 84035 -10.759147 -10.759147 -4.5292129e-06 8.0819558e-05 0.00031927256 -0.00041367976 -10.759147 0 Loop time of 1.36788 on 1 procs for 232 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7591436549 -10.7591465918 -10.7591465918 Force two-norm initial, final = 0.00864833 1.61794e-06 Force max component initial, final = 0.00583012 1.08601e-06 Final line search alpha, max atom move = 1 1.08601e-06 Iterations, force evaluations = 232 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3318 | 1.3318 | 1.3318 | 0.0 | 97.36 Neigh | 0.0021811 | 0.0021811 | 0.0021811 | 0.0 | 0.16 Comm | 0.0084777 | 0.0084777 | 0.0084777 | 0.0 | 0.62 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.03 Other | | 0.02492 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 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 : 84035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84035 -10.759664 -10.759664 -0.73354725 1.6827995 -1.744663 -2.1387782 -10.759664 0 84100 -10.759667 -10.759667 -0.039379775 -0.097480651 -0.0015853034 -0.01907337 -10.759667 0 84200 -10.759667 -10.759667 -0.014216042 -0.017235789 -0.040100594 0.014688258 -10.759667 0 84300 -10.759667 -10.759667 -0.0046533723 1.8962826e-05 -0.0035483832 -0.010430697 -10.759667 0 84400 -10.759667 -10.759667 0.00026661102 0.00026431121 0.000368464 0.00016705786 -10.759667 0 84401 -10.759667 -10.759667 -0.00027134745 -0.00036763741 0.000476261 -0.00092266594 -10.759667 0 Loop time of 2.16878 on 1 procs for 366 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7596641353 -10.7596668864 -10.7596668864 Force two-norm initial, final = 0.00858555 2.97776e-06 Force max component initial, final = 0.00561461 2.42216e-06 Final line search alpha, max atom move = 1 2.42216e-06 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8407 | 1.8407 | 1.8407 | 0.0 | 84.87 Neigh | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.05 Comm | 0.11111 | 0.11111 | 0.11111 | 0.0 | 5.12 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.03 Other | | 0.215 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 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 : 84401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84401 -10.760162 -10.760162 -0.69997706 1.7155394 -1.7719225 -2.043548 -10.760162 0 84500 -10.760164 -10.760164 -0.0092989393 -0.0033920102 -0.011453136 -0.013051671 -10.760164 0 84600 -10.760164 -10.760164 -0.00037784684 8.3509832e-05 -0.00084411169 -0.00037293867 -10.760164 0 84700 -10.760164 -10.760164 -0.00044004628 -0.00057884835 1.550199e-05 -0.00075679248 -10.760164 0 84796 -10.760164 -10.760164 -1.2947177e-06 -2.8189696e-05 -1.8559571e-05 4.2865114e-05 -10.760164 0 Loop time of 2.3363 on 1 procs for 395 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7601615862 -10.7601641293 -10.7601641293 Force two-norm initial, final = 0.00849995 3.31551e-07 Force max component initial, final = 0.00536448 1.12526e-07 Final line search alpha, max atom move = 0.5 5.62628e-08 Iterations, force evaluations = 395 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1391 | 2.1391 | 2.1391 | 0.0 | 91.56 Neigh | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.05 Comm | 0.034522 | 0.034522 | 0.034522 | 0.0 | 1.48 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.00 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.03 Other | | 0.1607 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 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 : 84796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84796 -10.760633 -10.760633 -0.45808925 2.2395009 -1.7655568 -1.8482118 -10.760633 0 84800 -10.760634 -10.760634 0.07206034 -0.6828449 -0.3533414 1.2523673 -10.760634 0 84900 -10.760635 -10.760635 0.0025221182 0.021208466 0.0042452525 -0.017887364 -10.760635 0 85000 -10.760635 -10.760635 -7.553993e-05 6.1168344e-05 0.00038511705 -0.00067290519 -10.760635 0 85100 -10.760635 -10.760635 -1.8367785e-05 -1.8355995e-05 -9.5389575e-06 -2.7208402e-05 -10.760635 0 85151 -10.760635 -10.760635 -5.6233886e-08 1.0832982e-07 -4.2465182e-07 1.4762034e-07 -10.760635 0 Loop time of 2.1037 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7606326065 -10.7606348705 -10.7606348705 Force two-norm initial, final = 0.00899295 2.59951e-08 Force max component initial, final = 0.00587874 4.49721e-09 Final line search alpha, max atom move = 0.5 2.24861e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8841 | 1.8841 | 1.8841 | 0.0 | 89.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033212 | 0.033212 | 0.033212 | 0.0 | 1.58 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.03 Other | | 0.1857 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85151 -10.761077 -10.761077 -0.21733367 2.4938736 -1.7569463 -1.3889283 -10.761077 0 85200 -10.761079 -10.761079 0.037904957 0.0041095246 0.035630209 0.073975138 -10.761079 0 85300 -10.761079 -10.761079 -0.0055777297 -0.007203683 0.034379369 -0.043908875 -10.761079 0 85348 -10.761079 -10.761079 2.7920792e-06 -0.000428567 0.00058642711 -0.00014948387 -10.761079 0 Loop time of 1.15702 on 1 procs for 197 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7610774463 -10.761079146 -10.761079146 Force two-norm initial, final = 0.00885743 3.20858e-06 Force max component initial, final = 0.00654633 1.5394e-06 Final line search alpha, max atom move = 1 1.5394e-06 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0913 | 1.0913 | 1.0913 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023463 | 0.023463 | 0.023463 | 0.0 | 2.03 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.03 Other | | 0.04172 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85348 -10.76149 -10.76149 -0.57851283 1.7831117 -1.8372232 -1.681427 -10.76149 0 85400 -10.761492 -10.761492 0.0018913646 -0.0042895147 0.0019878645 0.007975744 -10.761492 0 85500 -10.761492 -10.761492 0.00025112368 -0.00038486469 -6.0622716e-05 0.0011988585 -10.761492 0 85600 -10.761492 -10.761492 3.7368688e-06 2.1403145e-05 1.6643273e-05 -2.6835812e-05 -10.761492 0 85700 -10.761492 -10.761492 1.2580849e-07 -6.876751e-07 3.2065635e-07 7.4444423e-07 -10.761492 0 85720 -10.761492 -10.761492 -7.8640554e-09 -2.8872669e-08 -1.8201932e-08 2.3482434e-08 -10.761492 0 Loop time of 2.19279 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7614902512 -10.7614920717 -10.7614920717 Force two-norm initial, final = 0.0081063 2.36617e-10 Force max component initial, final = 0.00482261 7.57841e-11 Final line search alpha, max atom move = 0.5 3.78921e-11 Iterations, force evaluations = 372 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9954 | 1.9954 | 1.9954 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09511 | 0.09511 | 0.09511 | 0.0 | 4.34 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.03 Other | | 0.1014 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85720 -10.761866 -10.761866 -0.52540969 1.8070254 -1.8537286 -1.5295258 -10.761866 0 85800 -10.761868 -10.761868 0.074309831 0.044791342 -0.01256795 0.1907061 -10.761868 0 85900 -10.761868 -10.761868 -0.039515164 -0.03927282 -0.013592027 -0.065680645 -10.761868 0 86000 -10.761868 -10.761868 0.012559897 0.0047436852 0.017708482 0.015227525 -10.761868 0 86100 -10.761868 -10.761868 3.9712841e-05 0.00082291922 0.00028194777 -0.00098572846 -10.761868 0 86200 -10.761868 -10.761868 1.2295503e-05 -0.00017571511 0.00020509171 7.5099109e-06 -10.761868 0 86300 -10.761868 -10.761868 8.1306983e-07 2.2414826e-07 -7.3609159e-07 2.9511528e-06 -10.761868 0 86400 -10.761868 -10.761868 2.3490619e-09 1.97976e-08 -4.511589e-09 -8.2388252e-09 -10.761868 0 86500 -10.761868 -10.761868 2.3963473e-11 2.7756268e-10 2.317156e-10 -4.3738786e-10 -10.761868 0 86509 -10.761868 -10.761868 -2.6166009e-10 -1.8986456e-10 -1.5282075e-10 -4.4229495e-10 -10.761868 0 Loop time of 4.63754 on 1 procs for 789 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7618661114 -10.7618676832 -10.7618676832 Force two-norm initial, final = 0.00794907 1.75198e-12 Force max component initial, final = 0.00486584 1.16099e-12 Final line search alpha, max atom move = 1 1.16099e-12 Iterations, force evaluations = 789 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9508 | 3.9508 | 3.9508 | 0.0 | 85.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17122 | 0.17122 | 0.17122 | 0.0 | 3.69 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0015657 | 0.0015657 | 0.0015657 | 0.0 | 0.03 Other | | 0.5137 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86509 -10.762203 -10.762203 -0.26760048 2.3126845 -1.8353515 -1.2801343 -10.762203 0 86600 -10.762205 -10.762205 -0.041250903 -0.017167743 -0.03105228 -0.075532685 -10.762205 0 86700 -10.762205 -10.762205 -0.018565054 -0.013537885 -0.01563324 -0.026524039 -10.762205 0 86800 -10.762205 -10.762205 -0.0053176681 -0.0054494668 -0.0048217839 -0.0056817536 -10.762205 0 86900 -10.762205 -10.762205 0.0006732153 0.0010957494 0.00028026465 0.00064363181 -10.762205 0 87000 -10.762205 -10.762205 0.00037332005 -0.0001326154 0.00088773769 0.00036483785 -10.762205 0 87100 -10.762205 -10.762205 0.00013911523 -4.083427e-06 0.00030914628 0.00011228283 -10.762205 0 87200 -10.762205 -10.762205 3.2147509e-06 7.9721247e-07 6.067132e-06 2.7799082e-06 -10.762205 0 87220 -10.762205 -10.762205 -1.2539276e-08 -6.487664e-07 7.8462012e-07 -1.7347155e-07 -10.762205 0 Loop time of 4.19522 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7622033045 -10.7622045379 -10.7622045379 Force two-norm initial, final = 0.00848376 5.88895e-09 Force max component initial, final = 0.00607045 2.05958e-09 Final line search alpha, max atom move = 0.5 1.02979e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4914 | 3.4914 | 3.4914 | 0.0 | 83.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22942 | 0.22942 | 0.22942 | 0.0 | 5.47 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.0013914 | 0.0013914 | 0.0013914 | 0.0 | 0.03 Other | | 0.4727 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87220 -10.762497 -10.762497 -0.41003648 1.8313481 -1.8759335 -1.185524 -10.762497 0 87300 -10.762498 -10.762498 -0.0082014122 -0.0082197511 -0.011793972 -0.0045905131 -10.762498 0 87400 -10.762498 -10.762498 -0.005605794 -0.0062865861 -0.0088451971 -0.001685599 -10.762498 0 87500 -10.762498 -10.762498 -0.0034702775 -0.0065418734 -0.0014073004 -0.0024616587 -10.762498 0 87600 -10.762498 -10.762498 -0.0015498053 -0.0017431372 -0.0015514704 -0.0013548082 -10.762498 0 87700 -10.762498 -10.762498 -8.7973016e-05 0.00039182899 -0.00047911105 -0.00017663699 -10.762498 0 87800 -10.762498 -10.762498 0.0002994346 0.00014943619 0.00044857532 0.0003002923 -10.762498 0 87813 -10.762498 -10.762498 -0.00010140638 -0.00018266047 -2.5077192e-05 -9.6481479e-05 -10.762498 0 Loop time of 3.51234 on 1 procs for 593 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7624971986 -10.7624982746 -10.7624982746 Force two-norm initial, final = 0.00758929 5.61609e-07 Force max component initial, final = 0.004924 4.79422e-07 Final line search alpha, max atom move = 1 4.79422e-07 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9035 | 2.9035 | 2.9035 | 0.0 | 82.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16392 | 0.16392 | 0.16392 | 0.0 | 4.67 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.03 Other | | 0.4436 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87813 -10.762743 -10.762743 -0.34251827 1.8452227 -1.8816586 -0.99111894 -10.762743 0 87900 -10.762744 -10.762744 0.0038742374 0.0012974887 -9.2599784e-05 0.010417823 -10.762744 0 88000 -10.762744 -10.762744 0.0011950133 0.0033380766 -0.00069588777 0.00094285121 -10.762744 0 88100 -10.762744 -10.762744 0.00019661901 6.3339962e-06 0.00071223479 -0.00012871175 -10.762744 0 88168 -10.762744 -10.762744 -3.8006891e-08 -2.3911097e-08 -5.9284636e-08 -3.0824941e-08 -10.762744 0 Loop time of 2.11646 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7627430007 -10.7627438521 -10.7627438521 Force two-norm initial, final = 0.0074182 1.27139e-08 Force max component initial, final = 0.00493896 2.50114e-09 Final line search alpha, max atom move = 0.5 1.25057e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5665 | 1.5665 | 1.5665 | 0.0 | 74.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094318 | 0.094318 | 0.094318 | 0.0 | 4.46 Output | 0.02051 | 0.02051 | 0.02051 | 0.0 | 0.97 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.03 Other | | 0.4344 | | | 20.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88168 -10.762937 -10.762937 -0.27017061 1.8557711 -1.8836573 -0.78262567 -10.762937 0 88200 -10.762938 -10.762938 0.022501201 0.013758303 0.010813046 0.042932254 -10.762938 0 88300 -10.762938 -10.762938 0.007561773 -0.029822408 0.027702291 0.024805436 -10.762938 0 88400 -10.762938 -10.762938 -0.0015836703 -5.425347e-05 -0.0048272558 0.00013049826 -10.762938 0 88500 -10.762938 -10.762938 -0.00065536071 -0.00065738873 -0.0015796724 0.00027097904 -10.762938 0 88523 -10.762938 -10.762938 -2.6717956e-07 4.0831958e-06 1.066695e-06 -5.9514295e-06 -10.762938 0 Loop time of 2.09709 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 = linesearch alpha is zero Energy initial, next-to-last, final = -10.7629371566 -10.7629378128 -10.7629378128 Force two-norm initial, final = 0.00725748 1.77182e-07 Force max component initial, final = 0.00494415 3.48838e-08 Final line search alpha, max atom move = 0.5 1.74419e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.649 | 1.649 | 1.649 | 0.0 | 78.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073989 | 0.073989 | 0.073989 | 0.0 | 3.53 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.021132 | 0.021132 | 0.021132 | 0.0 | 1.01 Other | | 0.3529 | | | 16.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88523 -10.763076 -10.763076 -0.19345448 1.862259 -1.8819096 -0.56071282 -10.763076 0 88600 -10.763077 -10.763077 -0.001539986 3.8099971e-05 -0.0014774407 -0.0031806171 -10.763077 0 88700 -10.763077 -10.763077 -0.00029110265 -3.0947441e-07 -0.00038579984 -0.00048719863 -10.763077 0 88800 -10.763077 -10.763077 -4.293056e-05 -8.2183271e-05 -5.4085539e-07 -4.6067554e-05 -10.763077 0 88878 -10.763077 -10.763077 3.3529285e-10 -1.5682194e-08 4.1113158e-08 -2.4425085e-08 -10.763077 0 Loop time of 2.06989 on 1 procs for 355 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7630763197 -10.7630768197 -10.7630768197 Force two-norm initial, final = 0.0071157 4.34241e-09 Force max component initial, final = 0.00493952 1.11509e-09 Final line search alpha, max atom move = 0.5 5.57546e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8795 | 1.8795 | 1.8795 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033017 | 0.033017 | 0.033017 | 0.0 | 1.60 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.03 Other | | 0.1565 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88878 -10.763157 -10.763157 -0.11246787 1.8646752 -1.8763163 -0.3257625 -10.763157 0 88900 -10.763158 -10.763158 -0.047390651 -0.089490772 0.0804967 -0.13317788 -10.763158 0 89000 -10.763158 -10.763158 -0.010454042 -0.0010302482 0.0051957355 -0.035527613 -10.763158 0 89073 -10.763158 -10.763158 1.5083847e-05 2.1776218e-05 -3.3550669e-05 5.7025993e-05 -10.763158 0 Loop time of 1.15105 on 1 procs for 195 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7631572994 -10.7631576926 -10.7631576926 Force two-norm initial, final = 0.00700317 2.88644e-07 Force max component initial, final = 0.00492481 1.49678e-07 Final line search alpha, max atom move = 0.5 7.48389e-08 Iterations, force evaluations = 195 389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0656 | 1.0656 | 1.0656 | 0.0 | 92.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027316 | 0.027316 | 0.027316 | 0.0 | 2.37 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.03 Other | | 0.05772 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89073 -10.763177 -10.763177 -0.027442221 1.8628975 -1.8668619 -0.078362257 -10.763177 0 89100 -10.763177 -10.763177 -0.010189763 -0.019021242 -0.011589302 4.1255628e-05 -10.763177 0 89200 -10.763177 -10.763177 -0.0068134046 -0.012346665 -0.018594114 0.010500565 -10.763177 0 89300 -10.763177 -10.763177 -0.0022941991 -0.0036114613 -0.0030172983 -0.00025383773 -10.763177 0 89361 -10.763177 -10.763177 -0.00041891479 -0.0006921771 -0.00060889889 4.4331628e-05 -10.763177 0 Loop time of 1.69325 on 1 procs for 288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7631771 -10.7631774457 -10.7631774457 Force two-norm initial, final = 0.00693076 2.53138e-06 Force max component initial, final = 0.00489998 1.81668e-06 Final line search alpha, max atom move = 1 1.81668e-06 Iterations, force evaluations = 288 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4397 | 1.4397 | 1.4397 | 0.0 | 85.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046756 | 0.046756 | 0.046756 | 0.0 | 2.76 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.03 Other | | 0.2061 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:08:52 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.25356 5.25356 5.25356 Created orthogonal box = (0 0 0) to (6.43428 3.71483 175.922) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.57903 7.42966 9.09944 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -10.623354 -10.623354 178.92891 -33.964378 -33.964378 604.71549 -10.623354 0 100 -10.719922 -10.719922 2.181805 -2.1680204 8.0687134 0.64472186 -10.719922 0 200 -10.721144 -10.721144 -0.30803223 1.4618758 -0.53921596 -1.8467565 -10.721144 0 300 -10.721394 -10.721394 -0.2025171 -0.46713274 -0.822467 0.68204843 -10.721394 0 400 -10.721459 -10.721459 -1.1641393 -1.5367508 -0.87190934 -1.0837579 -10.721459 0 500 -10.721481 -10.721481 0.098882247 -0.18970855 0.062668024 0.42368727 -10.721481 0 600 -10.721482 -10.721482 -0.076862088 0.21749475 -0.0058224988 -0.44225852 -10.721482 0 700 -10.721483 -10.721483 0.21625522 0.23136124 -0.15227071 0.56967514 -10.721483 0 800 -10.721587 -10.721587 -0.33885368 -0.48969166 -0.09462096 -0.43224842 -10.721587 0 900 -10.746725 -10.746725 7.1199106 11.564744 16.000539 -6.2055511 -10.746725 0 1000 -10.755166 -10.755166 -1.0367661 -14.223853 6.1266723 4.986883 -10.755166 0 1100 -10.759124 -10.759124 -0.01438018 4.7916677 -7.495531 2.6607227 -10.759124 0 1200 -10.76167 -10.76167 -7.9468867 -3.7598507 -11.038328 -9.0424815 -10.76167 0 1300 -10.762288 -10.762288 0.12210031 0.2266429 -7.8550602 7.9947182 -10.762288 0 1400 -10.762713 -10.762713 0.25641308 -0.0052163617 -1.3044642 2.0789198 -10.762713 0 1500 -10.762905 -10.762905 0.1327882 0.083978053 0.143208 0.17117855 -10.762905 0 1600 -10.763151 -10.763151 0.087102973 -0.2517305 0.27567762 0.2373618 -10.763151 0 1700 -10.763242 -10.763242 -0.063439 -0.26008708 0.20923479 -0.13946472 -10.763242 0 1800 -10.763266 -10.763266 -0.055271543 -0.06034604 -0.066167026 -0.039301564 -10.763266 0 1900 -10.763271 -10.763271 -0.094350541 -0.022565236 -0.073625469 -0.18686092 -10.763271 0 2000 -10.763274 -10.763274 -0.3887556 -0.55867571 -0.17945131 -0.42813979 -10.763274 0 2100 -10.763275 -10.763275 0.024235053 0.020015539 0.033141621 0.019548 -10.763275 0 2200 -10.763275 -10.763275 0.032673272 -0.043320025 -0.062397834 0.20373768 -10.763275 0 2300 -10.763275 -10.763275 0.0098815764 0.011761868 0.011275004 0.006607857 -10.763275 0 2400 -10.763275 -10.763275 0.00039491229 -0.0028045326 0.0036301549 0.0003591145 -10.763275 0 2500 -10.763275 -10.763275 0.00012718248 -0.00055855069 0.0002346881 0.00070541001 -10.763275 0 2600 -10.763275 -10.763275 1.6350385e-05 -2.7602895e-05 -0.00018956631 0.00026622036 -10.763275 0 2700 -10.763275 -10.763275 0.00048280208 -6.8470621e-05 6.7974896e-05 0.001448902 -10.763275 0 2800 -10.763275 -10.763275 1.458927e-05 7.2504078e-06 1.6788328e-05 1.9729074e-05 -10.763275 0 2812 -10.763275 -10.763275 -2.3581311e-07 -2.5289895e-07 -1.7659115e-07 -2.7794925e-07 -10.763275 0 Loop time of 18.6878 on 1 procs for 2812 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6233538896 -10.7632748265 -10.7632748265 Force two-norm initial, final = 1.67587 2.72689e-08 Force max component initial, final = 1.58709 4.60928e-09 Final line search alpha, max atom move = 0.5 2.30464e-09 Iterations, force evaluations = 2812 5609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.845 | 13.845 | 13.845 | 0.0 | 74.09 Neigh | 2.1884 | 2.1884 | 2.1884 | 0.0 | 11.71 Comm | 0.71551 | 0.71551 | 0.71551 | 0.0 | 3.83 Output | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.938 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 661 Dangerous builds = 402 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2812 -10.620617 -10.620617 180.58862 66.479925 -132.28918 607.57513 -10.620617 0 2900 -10.717272 -10.717272 1.0051795 0.80276168 0.50485476 1.707922 -10.717272 0 3000 -10.743952 -10.743952 -3.3039817 -8.4649455 2.4408424 -3.8878422 -10.743952 0 3100 -10.750485 -10.750485 2.3425654 -0.14620542 -2.5531036 9.7270051 -10.750485 0 3200 -10.760288 -10.760288 0.83299224 -1.0507852 -2.4327713 5.9825332 -10.760288 0 3300 -10.762082 -10.762082 0.34816946 -1.2229853 1.0370331 1.2304606 -10.762082 0 3400 -10.762417 -10.762417 1.0757169 0.74608425 6.5076447 -4.0265784 -10.762417 0 3500 -10.762514 -10.762514 0.62467653 0.11865186 1.0004654 0.75491238 -10.762514 0 3600 -10.762598 -10.762598 0.19961811 -0.71654992 0.29847671 1.0169275 -10.762598 0 3700 -10.762614 -10.762614 -0.009308341 0.24927995 -0.82206055 0.54485558 -10.762614 0 3800 -10.762627 -10.762627 -0.96122295 -1.1744301 -0.81571317 -0.89352559 -10.762627 0 3900 -10.762637 -10.762637 -0.19902449 0.004175131 -0.37444006 -0.22680853 -10.762637 0 4000 -10.762645 -10.762645 0.23860235 0.16967509 0.68370545 -0.13757349 -10.762645 0 4100 -10.762647 -10.762647 -0.13597782 -0.086336123 -0.12836131 -0.19323601 -10.762647 0 4200 -10.762649 -10.762649 -0.0093740365 -0.16634961 -0.21350307 0.35173058 -10.762649 0 4300 -10.762653 -10.762653 -0.0027972916 -0.017395282 -0.03076619 0.039769597 -10.762653 0 4400 -10.762653 -10.762653 0.16767323 0.10827858 0.19285743 0.20188369 -10.762653 0 4500 -10.762653 -10.762653 -0.066429584 0.019358564 -0.068276661 -0.15037066 -10.762653 0 4600 -10.762654 -10.762654 -0.0061880232 0.11157829 -0.070258203 -0.059884152 -10.762654 0 4700 -10.762654 -10.762654 0.013926648 0.048400864 0.0068866995 -0.013507619 -10.762654 0 4800 -10.762654 -10.762654 -0.028891657 -0.038619827 -0.00059536345 -0.04745978 -10.762654 0 4900 -10.762654 -10.762654 -0.0097812873 -0.015406752 -0.027338304 0.013401195 -10.762654 0 5000 -10.762654 -10.762654 -0.0048458547 -0.0079052145 0.00066621942 -0.0072985691 -10.762654 0 5100 -10.762654 -10.762654 -0.005486749 -0.0060599205 0.0014184748 -0.011818801 -10.762654 0 5200 -10.762654 -10.762654 -0.0023768071 -0.008385147 0.0015632824 -0.00030855675 -10.762654 0 5300 -10.762654 -10.762654 -0.00050379207 -0.0019138686 -0.0011535567 0.001556049 -10.762654 0 5400 -10.762654 -10.762654 -0.0015822885 -0.0033592802 -0.0054769563 0.004089371 -10.762654 0 5500 -10.762654 -10.762654 -5.7142957e-05 -8.3034806e-05 -0.00010990175 2.1507685e-05 -10.762654 0 5592 -10.762654 -10.762654 -2.8613451e-06 4.8420526e-06 5.5199971e-07 -1.3978088e-05 -10.762654 0 Loop time of 17.5764 on 1 procs for 2780 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6206169136 -10.7626539131 -10.7626539131 Force two-norm initial, final = 1.72175 7.25977e-08 Force max component initial, final = 1.59471 3.66865e-08 Final line search alpha, max atom move = 1 3.66865e-08 Iterations, force evaluations = 2780 5547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.198 | 14.198 | 14.198 | 0.0 | 80.78 Neigh | 1.1286 | 1.1286 | 1.1286 | 0.0 | 6.42 Comm | 0.62624 | 0.62624 | 0.62624 | 0.0 | 3.56 Output | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.622 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 387 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5592 -10.740115 -10.740115 30.646578 -64.686725 66.291589 90.33487 -10.740115 0 5600 -10.743018 -10.743018 0.83336682 4.913048 -4.1083763 1.6954288 -10.743018 0 5700 -10.744032 -10.744032 -0.1382974 0.216434 -0.41131488 -0.22001131 -10.744032 0 5800 -10.744057 -10.744057 0.0092746163 0.15479393 -0.19902364 0.072053562 -10.744057 0 5900 -10.744057 -10.744057 0.0094706986 0.038135725 0.024241573 -0.033965203 -10.744057 0 6000 -10.744057 -10.744057 0.0006332355 0.00034342024 0.00098033543 0.00057595083 -10.744057 0 6100 -10.744057 -10.744057 -0.00012265323 0.00041368139 -0.00042074962 -0.00036089147 -10.744057 0 6200 -10.744057 -10.744057 -1.6161696e-06 4.6974406e-06 -9.5944804e-06 4.8531119e-08 -10.744057 0 6300 -10.744057 -10.744057 -1.2996843e-07 -1.3688536e-07 -1.5600854e-07 -9.7011398e-08 -10.744057 0 6355 -10.744057 -10.744057 -2.8008209e-08 -5.3476598e-08 -2.0832565e-08 -9.7154637e-09 -10.744057 0 Loop time of 4.60678 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7401145873 -10.7440574891 -10.7440574891 Force two-norm initial, final = 0.344226 1.81964e-10 Force max component initial, final = 0.237111 1.40678e-10 Final line search alpha, max atom move = 1 1.40678e-10 Iterations, force evaluations = 763 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5672 | 3.5672 | 3.5672 | 0.0 | 77.43 Neigh | 0.14349 | 0.14349 | 0.14349 | 0.0 | 3.11 Comm | 0.26582 | 0.26582 | 0.26582 | 0.0 | 5.77 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.042235 | 0.042235 | 0.042235 | 0.0 | 0.92 Other | | 0.5878 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3390 ave 3390 max 3390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6355 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6355 -10.744052 -10.744052 0.0097093305 -0.016203466 0.016576445 0.028755013 -10.744052 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 6355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6355 -10.744052 -10.744052 0.0097093305 -0.016203466 0.016576445 0.028755013 -10.744052 0 6400 -10.744052 -10.744052 -0.0012123631 -0.0017770457 -0.001521724 -0.00033831958 -10.744052 0 6500 -10.744052 -10.744052 0.0026380657 0.0066948705 0.0027964442 -0.0015771177 -10.744052 0 6600 -10.744052 -10.744052 -5.0377498e-05 -9.87311e-05 -0.00016834021 0.00011593882 -10.744052 0 6644 -10.744052 -10.744052 -3.3542344e-05 -2.9409158e-05 -5.2929224e-07 -7.0688583e-05 -10.744052 0 Loop time of 1.6975 on 1 procs for 289 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.744051529 -10.7440515354 -10.7440515354 Force two-norm initial, final = 0.000116654 2.23811e-07 Force max component initial, final = 7.5544e-05 1.8571e-07 Final line search alpha, max atom move = 1 1.8571e-07 Iterations, force evaluations = 289 577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3247 | 1.3247 | 1.3247 | 0.0 | 78.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030758 | 0.030758 | 0.030758 | 0.0 | 1.81 Output | 0.020495 | 0.020495 | 0.020495 | 0.0 | 1.21 Modify | 0.020958 | 0.020958 | 0.020958 | 0.0 | 1.23 Other | | 0.3006 | | | 17.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6644 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6644 -10.744052 -10.744052 -0.0004886719 -0.0047994711 0.0039140266 -0.00058057117 -10.744052 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: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 6644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6644 -10.744052 -10.744052 -0.0004886719 -0.0047994711 0.0039140266 -0.00058057117 -10.744052 0 6700 -10.744052 -10.744052 -0.00039379881 0.0006386048 -0.0015357728 -0.00028422844 -10.744052 0 6800 -10.744052 -10.744052 -0.00097638359 8.4267487e-05 -0.0020663526 -0.00094706561 -10.744052 0 6802 -10.744052 -10.744052 0.00019188489 0.00013218173 0.00024758356 0.00019588939 -10.744052 0 Loop time of 0.932144 on 1 procs for 158 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 = -10.7440523793 -10.7440523852 -10.7440523852 Force two-norm initial, final = 6.30529e-05 1.08889e-06 Force max component initial, final = 2.32793e-05 6.50442e-07 Final line search alpha, max atom move = 1 6.50442e-07 Iterations, force evaluations = 158 315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77897 | 0.77897 | 0.77897 | 0.0 | 83.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042217 | 0.042217 | 0.042217 | 0.0 | 4.53 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.03 Other | | 0.1106 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6802 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6802 -10.744051 -10.744051 0.0016956648 0.0010807533 -0.00011871397 0.0041249549 -10.744051 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: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 6802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6802 -10.744051 -10.744051 0.0016956648 0.0010807533 -0.00011871397 0.0041249549 -10.744051 0 6900 -10.744051 -10.744051 -0.00016996953 -0.00010492791 -0.00048573337 8.0752674e-05 -10.744051 0 6925 -10.744051 -10.744051 -0.00024617596 -0.00028096835 -8.3968248e-05 -0.00037359127 -10.744051 0 Loop time of 0.710742 on 1 procs for 123 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7440511083 -10.7440511097 -10.7440511097 Force two-norm initial, final = 3.23327e-05 1.32594e-06 Force max component initial, final = 1.0966e-05 9.81485e-07 Final line search alpha, max atom move = 1 9.81485e-07 Iterations, force evaluations = 123 245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65606 | 0.65606 | 0.65606 | 0.0 | 92.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043736 | 0.0043736 | 0.0043736 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.03 Other | | 0.05004 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6925 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6925 -10.744052 -10.744052 -0.0012837517 0.0035254452 -0.0036153778 -0.0037613225 -10.744052 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 6925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6925 -10.744052 -10.744052 -0.0012837517 0.0035254452 -0.0036153778 -0.0037613225 -10.744052 0 7000 -10.744052 -10.744052 0.0004892719 0.00052103291 0.00044019304 0.00050658975 -10.744052 0 7090 -10.744052 -10.744052 -0.00032261966 -0.00036929826 -0.00027740172 -0.000321159 -10.744052 0 Loop time of 0.969244 on 1 procs for 165 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 = -10.7440515339 -10.7440515354 -10.7440515354 Force two-norm initial, final = 3.48991e-05 1.49102e-06 Force max component initial, final = 1.24202e-05 9.70206e-07 Final line search alpha, max atom move = 1 9.70206e-07 Iterations, force evaluations = 165 329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85144 | 0.85144 | 0.85144 | 0.0 | 87.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04667 | 0.04667 | 0.04667 | 0.0 | 4.82 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.03 Other | | 0.07077 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7090 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7090 -10.744051 -10.744051 0.00051523207 -0.002631671 0.001886096 0.0022912713 -10.744051 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: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 7090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7090 -10.744051 -10.744051 0.00051523207 -0.002631671 0.001886096 0.0022912713 -10.744051 0 7100 -10.744051 -10.744051 0.00073990914 0.0024298792 0.001824355 -0.0020345068 -10.744051 0 7150 -10.744051 -10.744051 -0.00011075891 1.1142489e-06 -4.1911445e-05 -0.00029147952 -10.744051 0 Loop time of 0.350428 on 1 procs for 60 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7440511096 -10.7440511099 -10.7440511099 Force two-norm initial, final = 1.86207e-05 1.11018e-06 Force max component initial, final = 6.91383e-06 7.65764e-07 Final line search alpha, max atom move = 1 7.65764e-07 Iterations, force evaluations = 60 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34155 | 0.34155 | 0.34155 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021892 | 0.0021892 | 0.0021892 | 0.0 | 0.62 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Other | | 0.006554 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7150 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7150 -10.744051 -10.744051 9.18216e-05 -0.0015468196 0.0013303522 0.00049193219 -10.744051 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: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 7150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7150 -10.744051 -10.744051 9.18216e-05 -0.0015468196 0.0013303522 0.00049193219 -10.744051 0 7200 -10.744051 -10.744051 -0.0036274841 -0.001101723 -0.0053993547 -0.0043813746 -10.744051 0 7300 -10.744051 -10.744051 -0.0012805105 -0.0011016604 -0.00036719865 -0.0023726723 -10.744051 0 7400 -10.744051 -10.744051 -1.3210281e-05 -4.7814984e-06 -8.8250955e-06 -2.602425e-05 -10.744051 0 7464 -10.744051 -10.744051 -1.4454181e-05 -1.936109e-05 -9.3788988e-06 -1.4622553e-05 -10.744051 0 Loop time of 1.84533 on 1 procs for 314 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7440511093 -10.7440511097 -10.7440511097 Force two-norm initial, final = 1.62283e-05 6.84665e-08 Force max component initial, final = 5.99369e-06 5.08647e-08 Final line search alpha, max atom move = 1 5.08647e-08 Iterations, force evaluations = 314 627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5168 | 1.5168 | 1.5168 | 0.0 | 82.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13406 | 0.13406 | 0.13406 | 0.0 | 7.26 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.016972 | 0.016972 | 0.016972 | 0.0 | 0.92 Other | | 0.1774 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:47 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.25356 5.25356 5.25356 Created orthogonal box = (0 0 0) to (6.43428 3.71483 175.922) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.57903 7.42966 9.09944 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -10.623354 -10.623354 178.92891 -33.964378 -33.964378 604.71549 -10.623354 0 100 -10.719922 -10.719922 2.181805 -2.1680204 8.0687134 0.64472186 -10.719922 0 200 -10.721144 -10.721144 -0.30803223 1.4618758 -0.53921596 -1.8467565 -10.721144 0 300 -10.721394 -10.721394 -0.2025171 -0.46713274 -0.822467 0.68204843 -10.721394 0 400 -10.721459 -10.721459 -1.1641393 -1.5367508 -0.87190934 -1.0837579 -10.721459 0 500 -10.721481 -10.721481 0.098882247 -0.18970855 0.062668024 0.42368727 -10.721481 0 600 -10.721482 -10.721482 -0.076862088 0.21749475 -0.0058224988 -0.44225852 -10.721482 0 700 -10.721483 -10.721483 0.21625522 0.23136124 -0.15227071 0.56967514 -10.721483 0 800 -10.721587 -10.721587 -0.33885368 -0.48969166 -0.09462096 -0.43224842 -10.721587 0 900 -10.746725 -10.746725 7.1199106 11.564744 16.000539 -6.2055511 -10.746725 0 1000 -10.755166 -10.755166 -1.0367661 -14.223853 6.1266723 4.986883 -10.755166 0 1100 -10.759124 -10.759124 -0.01438018 4.7916677 -7.495531 2.6607227 -10.759124 0 1200 -10.76167 -10.76167 -7.9468867 -3.7598507 -11.038328 -9.0424815 -10.76167 0 1300 -10.762288 -10.762288 0.12210031 0.2266429 -7.8550602 7.9947182 -10.762288 0 1400 -10.762713 -10.762713 0.25641308 -0.0052163617 -1.3044642 2.0789198 -10.762713 0 1500 -10.762905 -10.762905 0.1327882 0.083978053 0.143208 0.17117855 -10.762905 0 1600 -10.763151 -10.763151 0.087102973 -0.2517305 0.27567762 0.2373618 -10.763151 0 1700 -10.763242 -10.763242 -0.063439 -0.26008708 0.20923479 -0.13946472 -10.763242 0 1800 -10.763266 -10.763266 -0.055271543 -0.06034604 -0.066167026 -0.039301564 -10.763266 0 1900 -10.763271 -10.763271 -0.094350541 -0.022565236 -0.073625469 -0.18686092 -10.763271 0 2000 -10.763274 -10.763274 -0.3887556 -0.55867571 -0.17945131 -0.42813979 -10.763274 0 2100 -10.763275 -10.763275 0.024235053 0.020015539 0.033141621 0.019548 -10.763275 0 2200 -10.763275 -10.763275 0.032673272 -0.043320025 -0.062397834 0.20373768 -10.763275 0 2300 -10.763275 -10.763275 0.0098815764 0.011761868 0.011275004 0.006607857 -10.763275 0 2400 -10.763275 -10.763275 0.00039491229 -0.0028045326 0.0036301549 0.0003591145 -10.763275 0 2500 -10.763275 -10.763275 0.00012718248 -0.00055855069 0.0002346881 0.00070541001 -10.763275 0 2600 -10.763275 -10.763275 1.6350385e-05 -2.7602895e-05 -0.00018956631 0.00026622036 -10.763275 0 2700 -10.763275 -10.763275 0.00048280208 -6.8470621e-05 6.7974896e-05 0.001448902 -10.763275 0 2800 -10.763275 -10.763275 1.458927e-05 7.2504078e-06 1.6788328e-05 1.9729074e-05 -10.763275 0 2812 -10.763275 -10.763275 -2.3581311e-07 -2.5289895e-07 -1.7659115e-07 -2.7794925e-07 -10.763275 0 Loop time of 18.5565 on 1 procs for 2812 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.6233538896 -10.7632748265 -10.7632748265 Force two-norm initial, final = 1.67587 2.72689e-08 Force max component initial, final = 1.58709 4.60928e-09 Final line search alpha, max atom move = 0.5 2.30464e-09 Iterations, force evaluations = 2812 5609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.673 | 13.673 | 13.673 | 0.0 | 73.68 Neigh | 2.1717 | 2.1717 | 2.1717 | 0.0 | 11.70 Comm | 0.76308 | 0.76308 | 0.76308 | 0.0 | 4.11 Output | 0.021293 | 0.021293 | 0.021293 | 0.0 | 0.11 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.927 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3394 ave 3394 max 3394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 661 Dangerous builds = 402 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2812 -10.620617 -10.620617 180.58862 66.479925 -132.28918 607.57513 -10.620617 0 2900 -10.717272 -10.717272 1.0051795 0.80276168 0.50485476 1.707922 -10.717272 0 3000 -10.743952 -10.743952 -3.3039817 -8.4649455 2.4408424 -3.8878422 -10.743952 0 3100 -10.750485 -10.750485 2.3425654 -0.14620542 -2.5531036 9.7270051 -10.750485 0 3200 -10.760288 -10.760288 0.83299224 -1.0507852 -2.4327713 5.9825332 -10.760288 0 3300 -10.762082 -10.762082 0.34816946 -1.2229853 1.0370331 1.2304606 -10.762082 0 3400 -10.762417 -10.762417 1.0757169 0.74608425 6.5076447 -4.0265784 -10.762417 0 3500 -10.762514 -10.762514 0.62467653 0.11865186 1.0004654 0.75491238 -10.762514 0 3600 -10.762598 -10.762598 0.19961811 -0.71654992 0.29847671 1.0169275 -10.762598 0 3700 -10.762614 -10.762614 -0.009308341 0.24927995 -0.82206055 0.54485558 -10.762614 0 3800 -10.762627 -10.762627 -0.96122295 -1.1744301 -0.81571317 -0.89352559 -10.762627 0 3900 -10.762637 -10.762637 -0.19902449 0.004175131 -0.37444006 -0.22680853 -10.762637 0 4000 -10.762645 -10.762645 0.23860235 0.16967509 0.68370545 -0.13757349 -10.762645 0 4100 -10.762647 -10.762647 -0.13597782 -0.086336123 -0.12836131 -0.19323601 -10.762647 0 4200 -10.762649 -10.762649 -0.0093740365 -0.16634961 -0.21350307 0.35173058 -10.762649 0 4300 -10.762653 -10.762653 -0.0027972916 -0.017395282 -0.03076619 0.039769597 -10.762653 0 4400 -10.762653 -10.762653 0.16767323 0.10827858 0.19285743 0.20188369 -10.762653 0 4500 -10.762653 -10.762653 -0.066429584 0.019358564 -0.068276661 -0.15037066 -10.762653 0 4600 -10.762654 -10.762654 -0.0061880232 0.11157829 -0.070258203 -0.059884152 -10.762654 0 4700 -10.762654 -10.762654 0.013926648 0.048400864 0.0068866995 -0.013507619 -10.762654 0 4800 -10.762654 -10.762654 -0.028891657 -0.038619827 -0.00059536345 -0.04745978 -10.762654 0 4900 -10.762654 -10.762654 -0.0097812873 -0.015406752 -0.027338304 0.013401195 -10.762654 0 5000 -10.762654 -10.762654 -0.0048458547 -0.0079052145 0.00066621942 -0.0072985691 -10.762654 0 5100 -10.762654 -10.762654 -0.005486749 -0.0060599205 0.0014184748 -0.011818801 -10.762654 0 5200 -10.762654 -10.762654 -0.0023768071 -0.008385147 0.0015632824 -0.00030855675 -10.762654 0 5300 -10.762654 -10.762654 -0.00050379207 -0.0019138686 -0.0011535567 0.001556049 -10.762654 0 5400 -10.762654 -10.762654 -0.0015822885 -0.0033592802 -0.0054769563 0.004089371 -10.762654 0 5500 -10.762654 -10.762654 -5.7142957e-05 -8.3034806e-05 -0.00010990175 2.1507685e-05 -10.762654 0 5592 -10.762654 -10.762654 -2.8613451e-06 4.8420526e-06 5.5199971e-07 -1.3978088e-05 -10.762654 0 Loop time of 17.5229 on 1 procs for 2780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.6206169136 -10.7626539131 -10.7626539131 Force two-norm initial, final = 1.72175 7.25977e-08 Force max component initial, final = 1.59471 3.66865e-08 Final line search alpha, max atom move = 1 3.66865e-08 Iterations, force evaluations = 2780 5547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.815 | 13.815 | 13.815 | 0.0 | 78.84 Neigh | 1.2585 | 1.2585 | 1.2585 | 0.0 | 7.18 Comm | 0.58021 | 0.58021 | 0.58021 | 0.0 | 3.31 Output | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.868 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 387 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5592 -10.763178 -10.763178 -1.0620197 -0.20017983 -0.55175216 -2.434127 -10.763178 0 5600 -10.763179 -10.763179 -0.053643985 -0.12905217 -0.078519886 0.046640101 -10.763179 0 5700 -10.76318 -10.76318 -0.00022588963 -9.4781838e-05 -0.010441436 0.0098585485 -10.76318 0 5800 -10.76318 -10.76318 0.00065816597 0.0055595738 0.010162417 -0.013747493 -10.76318 0 5900 -10.76318 -10.76318 -1.6741164e-05 -0.00012976516 -5.0343798e-05 0.00012988547 -10.76318 0 5941 -10.76318 -10.76318 6.791321e-05 5.4848457e-05 9.7487705e-05 5.1403469e-05 -10.76318 0 Loop time of 2.05196 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 = -10.7631784707 -10.7631797729 -10.7631797729 Force two-norm initial, final = 0.00659325 3.24524e-07 Force max component initial, final = 0.0063891 2.55878e-07 Final line search alpha, max atom move = 1 2.55878e-07 Iterations, force evaluations = 349 697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6735 | 1.6735 | 1.6735 | 0.0 | 81.56 Neigh | 0.021433 | 0.021433 | 0.021433 | 0.0 | 1.04 Comm | 0.049212 | 0.049212 | 0.049212 | 0.0 | 2.40 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.03 Other | | 0.307 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3405 ave 3405 max 3405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5941 -10.740315 -10.740315 31.356535 -64.553618 66.684255 91.938967 -10.740315 0 6000 -10.744171 -10.744171 0.18034962 0.012634706 0.049501302 0.47891285 -10.744171 0 6100 -10.744324 -10.744324 0.15818673 -0.25279138 0.50312169 0.22422988 -10.744324 0 6200 -10.744325 -10.744325 0.021816287 0.019625656 0.022521727 0.023301479 -10.744325 0 6300 -10.744325 -10.744325 -0.00061064171 2.3291955e-05 -0.00094763556 -0.00090758153 -10.744325 0 6361 -10.744325 -10.744325 0.00037308756 0.00013207094 0.00054163082 0.00044556092 -10.744325 0 Loop time of 2.64099 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 = -10.7403154869 -10.744324721 -10.744324721 Force two-norm initial, final = 0.347535 2.86496e-06 Force max component initial, final = 0.241313 1.42154e-06 Final line search alpha, max atom move = 1 1.42154e-06 Iterations, force evaluations = 420 837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0982 | 2.0982 | 2.0982 | 0.0 | 79.45 Neigh | 0.14835 | 0.14835 | 0.14835 | 0.0 | 5.62 Comm | 0.13564 | 0.13564 | 0.13564 | 0.0 | 5.14 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.01712 | 0.01712 | 0.01712 | 0.0 | 0.65 Other | | 0.2415 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6361 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6361 -10.744315 -10.744315 0.014648409 -0.015912397 0.018317829 0.041539794 -10.744315 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 6361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6361 -10.744315 -10.744315 0.014648409 -0.015912397 0.018317829 0.041539794 -10.744315 0 6400 -10.744315 -10.744315 0.00084309752 0.00053574578 0.0013149715 0.00067857525 -10.744315 0 6500 -10.744315 -10.744315 -0.00059610702 0.0019460541 -0.0017540836 -0.0019802916 -10.744315 0 6600 -10.744315 -10.744315 -0.00010216814 0.00012345796 -0.0002073366 -0.00022262577 -10.744315 0 6654 -10.744315 -10.744315 -8.7328654e-07 6.2694291e-07 -2.1932835e-06 -1.053519e-06 -10.744315 0 Loop time of 1.73897 on 1 procs for 293 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7443151639 -10.744315171 -10.744315171 Force two-norm initial, final = 0.000142402 8.9047e-09 Force max component initial, final = 0.00010913 5.76201e-09 Final line search alpha, max atom move = 1 5.76201e-09 Iterations, force evaluations = 293 585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4024 | 1.4024 | 1.4024 | 0.0 | 80.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03095 | 0.03095 | 0.03095 | 0.0 | 1.78 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.03 Other | | 0.305 | | | 17.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6654 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6654 -10.744312 -10.744312 0.0041079597 -0.0046092487 0.0051098193 0.011823309 -10.744312 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 6654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6654 -10.744312 -10.744312 0.0041079597 -0.0046092487 0.0051098193 0.011823309 -10.744312 0 6700 -10.744312 -10.744312 0.00053950808 0.00025579831 3.678751e-05 0.0013259384 -10.744312 0 6800 -10.744312 -10.744312 -0.00046017148 -0.00022049338 -0.00061059983 -0.00054942122 -10.744312 0 6853 -10.744312 -10.744312 -1.7736736e-05 -8.1673712e-06 -5.1205144e-06 -3.9922322e-05 -10.744312 0 Loop time of 1.17733 on 1 procs for 199 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7443124193 -10.7443124252 -10.7443124252 Force two-norm initial, final = 7.09049e-05 1.09366e-07 Force max component initial, final = 3.10612e-05 1.04881e-07 Final line search alpha, max atom move = 1 1.04881e-07 Iterations, force evaluations = 199 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97681 | 0.97681 | 0.97681 | 0.0 | 82.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080511 | 0.080511 | 0.080511 | 0.0 | 6.84 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.03 Other | | 0.1196 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6853 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6853 -10.744316 -10.744316 -0.0060755388 0.0068140023 -0.007554838 -0.017485781 -10.744316 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 6853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6853 -10.744316 -10.744316 -0.0060755388 0.0068140023 -0.007554838 -0.017485781 -10.744316 0 6900 -10.744316 -10.744316 0.00038372473 -0.00039007631 -0.00046161635 0.0020028669 -10.744316 0 6994 -10.744316 -10.744316 -0.0002528742 -0.00048004226 -0.00017604379 -0.00010253656 -10.744316 0 Loop time of 0.825204 on 1 procs for 141 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7443164785 -10.7443164844 -10.7443164844 Force two-norm initial, final = 8.13495e-05 2.24107e-06 Force max component initial, final = 4.59372e-05 1.26113e-06 Final line search alpha, max atom move = 1 1.26113e-06 Iterations, force evaluations = 141 277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6295 | 0.6295 | 0.6295 | 0.0 | 76.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04173 | 0.04173 | 0.04173 | 0.0 | 5.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.03 Other | | 0.1537 | | | 18.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6994 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6994 -10.744314 -10.744314 0.0040525574 -0.0053279681 0.0051902708 0.01229537 -10.744314 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 6994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6994 -10.744314 -10.744314 0.0040525574 -0.0053279681 0.0051902708 0.01229537 -10.744314 0 7000 -10.744314 -10.744314 0.01664548 0.01458164 0.018749165 0.016605635 -10.744314 0 7100 -10.744314 -10.744314 -0.0014053936 -0.001844277 -0.0011826609 -0.001189243 -10.744314 0 7200 -10.744314 -10.744314 4.5723987e-05 -0.00033414346 9.0335794e-05 0.00038097962 -10.744314 0 7300 -10.744314 -10.744314 0.00022935834 0.00032641212 0.00026130436 0.00010035853 -10.744314 0 7339 -10.744314 -10.744314 -2.8070457e-05 -2.305872e-05 -6.0591989e-05 -5.6066191e-07 -10.744314 0 Loop time of 2.02835 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 = -10.7443136026 -10.7443136042 -10.7443136042 Force two-norm initial, final = 4.87294e-05 1.83571e-07 Force max component initial, final = 3.23014e-05 1.59182e-07 Final line search alpha, max atom move = 1 1.59182e-07 Iterations, force evaluations = 345 687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7292 | 1.7292 | 1.7292 | 0.0 | 85.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085603 | 0.085603 | 0.085603 | 0.0 | 4.22 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.017012 | 0.017012 | 0.017012 | 0.0 | 0.84 Other | | 0.1964 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7339 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7339 -10.744312 -10.744312 0.0017356419 -0.0020127037 0.0021400145 0.0050796148 -10.744312 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 7339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7339 -10.744312 -10.744312 0.0017356419 -0.0020127037 0.0021400145 0.0050796148 -10.744312 0 7400 -10.744312 -10.744312 -0.00029555767 0.00042950144 0.0020880595 -0.0034042339 -10.744312 0 7500 -10.744312 -10.744312 -2.7652964e-05 4.8069041e-05 -5.824356e-05 -7.2784373e-05 -10.744312 0 7600 -10.744312 -10.744312 -6.4222542e-07 -8.1067032e-07 1.68139e-08 -1.1328198e-06 -10.744312 0 7700 -10.744312 -10.744312 2.6380584e-10 5.2799005e-10 -8.3043181e-10 1.0938593e-09 -10.744312 0 7757 -10.744312 -10.744312 6.765486e-11 5.4355438e-12 1.1887782e-10 7.8651215e-11 -10.744312 0 Loop time of 2.4497 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 = -10.7443124237 -10.7443124252 -10.7443124252 Force two-norm initial, final = 3.41894e-05 4.72403e-13 Force max component initial, final = 1.33447e-05 3.12306e-13 Final line search alpha, max atom move = 1 3.12306e-13 Iterations, force evaluations = 418 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0422 | 2.0422 | 2.0422 | 0.0 | 83.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063859 | 0.063859 | 0.063859 | 0.0 | 2.61 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.03 Other | | 0.3427 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7757 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7757 -10.744313 -10.744313 -0.00077803935 0.00086839015 -0.00096486559 -0.0022376426 -10.744313 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 7757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7757 -10.744313 -10.744313 -0.00077803935 0.00086839015 -0.00096486559 -0.0022376426 -10.744313 0 7800 -10.744313 -10.744313 0.00027827024 0.00042063387 0.0010290066 -0.00061482976 -10.744313 0 7900 -10.744313 -10.744313 0.00029754449 0.00027456962 0.0004195912 0.00019847266 -10.744313 0 8000 -10.744313 -10.744313 8.8337933e-06 -7.4746719e-06 9.6572361e-06 2.4318816e-05 -10.744313 0 8100 -10.744313 -10.744313 -2.3702162e-07 -1.0976595e-06 -1.5547391e-07 5.4206851e-07 -10.744313 0 8112 -10.744313 -10.744313 5.7515833e-10 2.7013166e-09 -9.6737356e-10 -8.4680384e-12 -10.744313 0 Loop time of 2.09802 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.744312946 -10.7443129475 -10.7443129475 Force two-norm initial, final = 3.11372e-05 6.55755e-10 Force max component initial, final = 1.15204e-05 1.45023e-10 Final line search alpha, max atom move = 0.5 7.25113e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9073 | 1.9073 | 1.9073 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028993 | 0.028993 | 0.028993 | 0.0 | 1.38 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.03 Other | | 0.1609 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8112 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8112 -10.744312 -10.744312 0.0007081174 -0.00079331507 0.0008802037 0.0020374636 -10.744312 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 8112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8112 -10.744312 -10.744312 0.0007081174 -0.00079331507 0.0008802037 0.0020374636 -10.744312 0 8200 -10.744312 -10.744312 -1.8179626e-05 -0.00034165639 -0.00049332862 0.00078044613 -10.744312 0 8300 -10.744312 -10.744312 9.7977051e-07 -9.7017424e-07 -2.6538742e-06 6.56336e-06 -10.744312 0 8316 -10.744312 -10.744312 2.1664408e-07 2.3985868e-07 1.9842673e-07 2.1164683e-07 -10.744312 0 Loop time of 1.19512 on 1 procs for 204 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7443124733 -10.7443124736 -10.7443124736 Force two-norm initial, final = 1.64379e-05 1.18698e-09 Force max component initial, final = 5.95321e-06 6.30137e-10 Final line search alpha, max atom move = 1 6.30137e-10 Iterations, force evaluations = 204 407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81092 | 0.81092 | 0.81092 | 0.0 | 67.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084743 | 0.084743 | 0.084743 | 0.0 | 7.09 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.03 Other | | 0.299 | | | 25.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8316 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8316 -10.744312 -10.744312 7.2890405e-05 -7.8566007e-05 8.9030959e-05 0.00020820626 -10.744312 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 8316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8316 -10.744312 -10.744312 7.2890405e-05 -7.8566007e-05 8.9030959e-05 0.00020820626 -10.744312 0 8383 -10.744312 -10.744312 0.00012213485 0.00021508955 0.0002484709 -9.7155914e-05 -10.744312 0 Loop time of 0.402215 on 1 procs for 67 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7443124248 -10.7443124251 -10.7443124251 Force two-norm initial, final = 1.51927e-05 1.18789e-06 Force max component initial, final = 5.56918e-06 6.52762e-07 Final line search alpha, max atom move = 1 6.52762e-07 Iterations, force evaluations = 67 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39246 | 0.39246 | 0.39246 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024116 | 0.0024116 | 0.0024116 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Other | | 0.007213 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8383 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8383 -10.744313 -10.744313 -0.00044058216 0.00085072361 -0.00045398766 -0.0017184824 -10.744313 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 8383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8383 -10.744313 -10.744313 -0.00044058216 0.00085072361 -0.00045398766 -0.0017184824 -10.744313 0 8400 -10.744313 -10.744313 0.0054620969 0.0068236081 0.0036817436 0.0058809392 -10.744313 0 8500 -10.744313 -10.744313 2.4328244e-05 2.1092856e-05 4.0054284e-05 1.1837591e-05 -10.744313 0 8517 -10.744313 -10.744313 6.988318e-05 -4.4252765e-05 9.1330888e-05 0.00016257142 -10.744313 0 Loop time of 0.795356 on 1 procs for 134 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7443128016 -10.744312802 -10.744312802 Force two-norm initial, final = 1.60236e-05 5.05187e-07 Force max component initial, final = 5.84372e-06 4.27094e-07 Final line search alpha, max atom move = 1 4.27094e-07 Iterations, force evaluations = 134 267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69387 | 0.69387 | 0.69387 | 0.0 | 87.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066139 | 0.066139 | 0.066139 | 0.0 | 8.32 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.03 Other | | 0.03501 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8517 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8517 -10.744313 -10.744313 0.00043104031 -0.00045188299 0.00054203993 0.001202964 -10.744313 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 8517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8517 -10.744313 -10.744313 0.00043104031 -0.00045188299 0.00054203993 0.001202964 -10.744313 0 8600 -10.744313 -10.744313 -0.00023644791 -0.00034565036 -0.00012688573 -0.00023680764 -10.744313 0 8604 -10.744313 -10.744313 2.2237712e-05 0.00027523585 0.00022857037 -0.00043709309 -10.744313 0 Loop time of 0.516112 on 1 procs for 87 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7443125603 -10.7443125604 -10.7443125604 Force two-norm initial, final = 8.4363e-06 1.48588e-06 Force max component initial, final = 3.16033e-06 1.14829e-06 Final line search alpha, max atom move = 1 1.14829e-06 Iterations, force evaluations = 87 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46232 | 0.46232 | 0.46232 | 0.0 | 89.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032125 | 0.0032125 | 0.0032125 | 0.0 | 0.62 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Other | | 0.05037 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8604 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8604 -10.744312 -10.744312 0.00022453595 4.6232032e-05 0.00048143826 0.00014593754 -10.744312 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 8604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8604 -10.744312 -10.744312 0.00022453595 4.6232032e-05 0.00048143826 0.00014593754 -10.744312 0 8655 -10.744312 -10.744312 0.00045682261 0.00017356054 0.00085333495 0.00034357233 -10.744312 0 Loop time of 0.283865 on 1 procs for 51 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7443124251 -10.7443124252 -10.7443124252 Force two-norm initial, final = 7.71832e-06 2.48538e-06 Force max component initial, final = 2.88733e-06 2.24181e-06 Final line search alpha, max atom move = 1 2.24181e-06 Iterations, force evaluations = 51 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23606 | 0.23606 | 0.23606 | 0.0 | 83.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016904 | 0.0016904 | 0.0016904 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Other | | 0.04602 | | | 16.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8655 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8655 -10.744312 -10.744312 0.00050028622 0.00012314889 0.00090840009 0.00046930968 -10.744312 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 8655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8655 -10.744312 -10.744312 0.00050028622 0.00012314889 0.00090840009 0.00046930968 -10.744312 0 8700 -10.744312 -10.744312 -0.0012194788 0.00026288111 -0.00017036704 -0.0037509504 -10.744312 0 8800 -10.744312 -10.744312 -0.00017903898 7.807655e-05 -2.9947566e-05 -0.00058524593 -10.744312 0 8900 -10.744312 -10.744312 -1.9845126e-05 -5.5607128e-06 -4.0882308e-06 -4.9886434e-05 -10.744312 0 8910 -10.744312 -10.744312 3.5180991e-05 2.8257569e-05 3.2459771e-05 4.4825634e-05 -10.744312 0 Loop time of 1.50509 on 1 procs for 255 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7443123961 -10.7443123962 -10.7443123962 Force two-norm initial, final = 8.25186e-06 1.6456e-07 Force max component initial, final = 2.86665e-06 1.17762e-07 Final line search alpha, max atom move = 1 1.17762e-07 Iterations, force evaluations = 255 509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2552 | 1.2552 | 1.2552 | 0.0 | 83.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049946 | 0.049946 | 0.049946 | 0.0 | 3.32 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.04 Other | | 0.1993 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8910 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8910 -10.744312 -10.744312 -8.0243245e-05 0.0001565082 -0.00011035712 -0.00028688081 -10.744312 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 8910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8910 -10.744312 -10.744312 -8.0243245e-05 0.0001565082 -0.00011035712 -0.00028688081 -10.744312 0 9000 -10.744312 -10.744312 0.00069103955 0.0011508778 0.00050302099 0.00041921988 -10.744312 0 9055 -10.744312 -10.744312 7.194712e-05 4.9418502e-05 0.00010024314 6.6179714e-05 -10.744312 0 Loop time of 0.867917 on 1 procs for 145 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7443124736 -10.7443124736 -10.7443124736 Force two-norm initial, final = 7.64655e-06 3.83252e-07 Force max component initial, final = 2.83225e-06 2.6335e-07 Final line search alpha, max atom move = 1 2.6335e-07 Iterations, force evaluations = 145 289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78953 | 0.78953 | 0.78953 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025592 | 0.025592 | 0.025592 | 0.0 | 2.95 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.03 Other | | 0.05248 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9055 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9055 -10.744312 -10.744312 0.00014960277 -3.7151769e-05 0.00019651211 0.00028944797 -10.744312 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 9055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9055 -10.744312 -10.744312 0.00014960277 -3.7151769e-05 0.00019651211 0.00028944797 -10.744312 0 9075 -10.744312 -10.744312 9.7376366e-07 -3.876789e-05 2.6911215e-05 1.4777966e-05 -10.744312 0 Loop time of 0.117091 on 1 procs for 20 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.7443124216 -10.7443124216 -10.7443124216 Force two-norm initial, final = 3.93399e-06 4.52417e-07 Force max component initial, final = 1.4369e-06 1.06564e-07 Final line search alpha, max atom move = 0.5 5.32819e-08 Iterations, force evaluations = 20 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11435 | 0.11435 | 0.11435 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.767e-05 | 3.767e-05 | 3.767e-05 | 0.0 | 0.03 Other | | 0.002023 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9075 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9075 -10.744312 -10.744312 3.8925864e-05 -8.0696991e-05 7.373722e-05 0.00012373736 -10.744312 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: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 9075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9075 -10.744312 -10.744312 3.8925864e-05 -8.0696991e-05 7.373722e-05 0.00012373736 -10.744312 0 9100 -10.744312 -10.744312 0.00034187963 0.0010934658 -0.0013288275 0.0012610005 -10.744312 0 9179 -10.744312 -10.744312 -2.3674161e-06 -1.3950357e-06 -1.4997798e-06 -4.2074328e-06 -10.744312 0 Loop time of 0.610751 on 1 procs for 104 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.7443123962 -10.7443123962 -10.7443123962 Force two-norm initial, final = 4.11545e-06 1.58362e-08 Force max component initial, final = 1.5108e-06 1.10534e-08 Final line search alpha, max atom move = 1 1.10534e-08 Iterations, force evaluations = 104 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47717 | 0.47717 | 0.47717 | 0.0 | 78.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020033 | 0.020033 | 0.020033 | 0.0 | 3.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Other | | 0.1133 | | | 18.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9179 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9179 -10.744312 -10.744312 -4.1424038e-06 1.3482765e-06 -4.1519802e-06 -9.6235077e-06 -10.744312 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 9179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9179 -10.744312 -10.744312 -4.1424038e-06 1.3482765e-06 -4.1519802e-06 -9.6235077e-06 -10.744312 0 9196 -10.744312 -10.744312 -0.00013608436 -0.0004979408 -0.00015174795 0.00024143569 -10.744312 0 Loop time of 0.115543 on 1 procs for 17 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 = -10.7443123974 -10.7443123974 -10.7443123974 Force two-norm initial, final = 3.79312e-06 1.74139e-06 Force max component initial, final = 1.38215e-06 1.30815e-06 Final line search alpha, max atom move = 1 1.30815e-06 Iterations, force evaluations = 17 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092673 | 0.092673 | 0.092673 | 0.0 | 80.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Other | | 0.02224 | | | 19.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3410 ave 3410 max 3410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:58 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 ***********************************************************